From 9a8fe9280620c4925bb42ede0b2b0113f0f18148 Mon Sep 17 00:00:00 2001 From: Christian Schafmeister Date: Thu, 30 Nov 2023 20:43:21 -0500 Subject: [PATCH] Added activeAtomMask to energy calculations --- include/cando/chem/energyAnchorRestraint.h | 7 +- include/cando/chem/energyAngle.h | 3 +- include/cando/chem/energyChiralRestraint.h | 3 +- include/cando/chem/energyDihedral.h | 3 +- include/cando/chem/energyDihedralRestraint.h | 3 +- include/cando/chem/energyFunction.h | 3 +- include/cando/chem/energyNonbond.h | 3 +- include/cando/chem/energyOutOfZPlane.h | 3 +- .../energyPeriodicBoundaryConditionsNonbond.h | 9 +- include/cando/chem/energyRigidBodyNonbond.h | 3 +- include/cando/chem/energyRigidBodyStaple.h | 3 +- include/cando/chem/energySketchNonbond.h | 3 +- include/cando/chem/energySketchStretch.h | 3 +- include/cando/chem/energyStretch.h | 3 +- .../_AnchorRestraint_debugEvalDeclares.cc | 25 - .../_AnchorRestraint_debugEvalSerialize.cc | 26 +- .../_AnchorRestraint_debugEvalSet.cc | 26 +- .../_AnchorRestraint_debugFiniteDifference.cc | 79 +- .../_AnchorRestraint_termCode.cc | 73 +- .../_AnchorRestraint_termDeclares.cc | 43 +- .../_Angle_debugEvalDeclares.cc | 25 - .../_Angle_debugEvalSerialize.cc | 26 +- .../energy_functions/_Angle_debugEvalSet.cc | 26 +- .../_Angle_debugFiniteDifference.cc | 403 +- .../chem/energy_functions/_Angle_termCode.cc | 1181 +- .../energy_functions/_Angle_termDeclares.cc | 1013 +- .../_ChiralRestraint_debugEvalDeclares.cc | 25 - .../_ChiralRestraint_debugEvalSerialize.cc | 26 +- .../_ChiralRestraint_debugEvalSet.cc | 26 +- .../_ChiralRestraint_debugFiniteDifference.cc | 673 +- .../_ChiralRestraint_termCode.cc | 1847 +- .../_ChiralRestraint_termDeclares.cc | 1601 +- .../_Dihedral_debugFiniteDifference.cc | 648 +- .../energy_functions/_Dihedral_termCode.cc | 2047 +- .../_Dihedral_termDeclares.cc | 1812 +- .../_Erep_debugFiniteDifference.cc | 180 +- .../cando/chem/energy_functions/_Erep_math.m | 199 +- .../chem/energy_functions/_Erep_termCode.cc | 128 +- .../energy_functions/_Erep_termDeclares.cc | 54 +- .../_FixedNonbond_debugEvalDeclares.cc | 25 - .../_FixedNonbond_debugEvalSerialize.cc | 26 +- .../_FixedNonbond_debugEvalSet.cc | 26 +- .../_FixedNonbond_debugFiniteDifference.cc | 79 +- .../_FixedNonbond_termCode.cc | 178 +- .../_FixedNonbond_termDeclares.cc | 127 +- .../_ImproperRestraint_debugEvalDeclares.cc | 25 - .../_ImproperRestraint_debugEvalSerialize.cc | 26 +- .../_ImproperRestraint_debugEvalSet.cc | 26 +- ...ImproperRestraint_debugFiniteDifference.cc | 673 +- .../_ImproperRestraint_termCode.cc | 2096 +- .../_ImproperRestraint_termDeclares.cc | 1855 +- .../energy_functions/_Nonbond_termCode.cc | 295 +- .../energy_functions/_Nonbond_termDeclares.cc | 183 +- .../_Oozp_debugFiniteDifference.cc | 54 +- .../cando/chem/energy_functions/_Oozp_math.m | 57 +- .../chem/energy_functions/_Oozp_termCode.cc | 37 +- .../energy_functions/_Oozp_termDeclares.cc | 8 +- ...ntToLineRestraint_debugFiniteDifference.cc | 54 +- .../_PointToLineRestraint_math.m | 319 +- .../_PointToLineRestraint_termCode.cc | 250 +- .../_PointToLineRestraint_termDeclares.cc | 214 +- .../_Stretch_debugEvalDeclares.cc | 25 - .../_Stretch_debugEvalSerialize.cc | 26 +- .../energy_functions/_Stretch_debugEvalSet.cc | 26 +- .../_Stretch_debugFiniteDifference.cc | 205 +- .../energy_functions/_Stretch_termCode.cc | 189 +- .../energy_functions/_Stretch_termDeclares.cc | 111 +- include/cando/chem/rigidBodyEnergyFunction.h | 3 +- include/cando/chem/scoringFunction.h | 3 +- include/cando/chem/sketchFunction.h | 3 +- src/chem/energyAnchorRestraint.cc | 31 +- src/chem/energyAngle.cc | 103 +- src/chem/energyChiralRestraint.cc | 75 +- src/chem/energyDihedral.cc | 273 +- src/chem/energyDihedralRestraint.cc | 26 +- src/chem/energyFunction.cc | 19 +- src/chem/energyNonbond.cc | 22 +- src/chem/energyOutOfZPlane.cc | 14 +- ...energyPeriodicBoundaryConditionsNonbond.cc | 27 +- src/chem/energyRigidBodyNonbond.cc | 3 +- src/chem/energyRigidBodyStaple.cc | 4 +- src/chem/energySketchNonbond.cc | 3 +- src/chem/energySketchStretch.cc | 13 +- src/chem/energyStretch.cc | 20 +- src/chem/matter.cc | 112 + src/chem/minimizer.cc | 4 +- src/chem/rigidBodyEnergyFunction.cc | 3 +- src/chem/sketchFunction.cc | 7 +- src/lisp/cando/conditions.lisp | 4 +- .../regression-tests/data/hexapeptide.mol2 | 2 +- src/lisp/regression-tests/data/jostle.mol2 | 285 + .../regression-tests/data/struct-0000.mol2 | 282 + src/lisp/regression-tests/energy.lisp | 219 +- src/lisp/regression-tests/run-all.lisp | 2 +- src/lisp/render/packages.lisp | 19 + src/lisp/render/render.lisp | 224 + src/mathematica/amber_energy_force_hessian.nb | 65790 ++++++++++++++-- src/mathematica/optimizeExpressions.m | 10 +- 98 files changed, 69927 insertions(+), 17157 deletions(-) create mode 100644 src/lisp/regression-tests/data/jostle.mol2 create mode 100644 src/lisp/regression-tests/data/struct-0000.mol2 create mode 100644 src/lisp/render/packages.lisp create mode 100644 src/lisp/render/render.lisp diff --git a/include/cando/chem/energyAnchorRestraint.h b/include/cando/chem/energyAnchorRestraint.h index b4a98332..fc9c9621 100644 --- a/include/cando/chem/energyAnchorRestraint.h +++ b/include/cando/chem/energyAnchorRestraint.h @@ -157,7 +157,8 @@ class EnergyAnchorRestraint_O : public EnergyComponent_O virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, @@ -171,8 +172,8 @@ class EnergyAnchorRestraint_O : public EnergyComponent_O core::T_sp activeAtomMask ); - virtual void compareAnalyticalAndNumericalForceAndHessianTermByTerm( - NVector_sp pos ); + virtual void compareAnalyticalAndNumericalForceAndHessianTermByTerm(NVector_sp pos, + core::T_sp activeAtomMask ); // virtual int checkForBeyondThresholdInteractions( stringstream& info, NVector_sp pos ); diff --git a/include/cando/chem/energyAngle.h b/include/cando/chem/energyAngle.h index 26e5d7c7..65ca1e2c 100644 --- a/include/cando/chem/energyAngle.h +++ b/include/cando/chem/energyAngle.h @@ -199,7 +199,8 @@ class EnergyAngle_O : public EnergyComponent_O virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energyChiralRestraint.h b/include/cando/chem/energyChiralRestraint.h index 367a875f..8ac9b77e 100644 --- a/include/cando/chem/energyChiralRestraint.h +++ b/include/cando/chem/energyChiralRestraint.h @@ -170,7 +170,8 @@ class EnergyChiralRestraint_O : public EnergyComponent_O virtual bool is_restraint() const { return true; }; virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energyDihedral.h b/include/cando/chem/energyDihedral.h index 86cf306a..e1fd3475 100644 --- a/include/cando/chem/energyDihedral.h +++ b/include/cando/chem/energyDihedral.h @@ -228,7 +228,8 @@ class EnergyDihedral_O : public EnergyComponent_O virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energyDihedralRestraint.h b/include/cando/chem/energyDihedralRestraint.h index 738fb7bb..2639234a 100644 --- a/include/cando/chem/energyDihedralRestraint.h +++ b/include/cando/chem/energyDihedralRestraint.h @@ -170,7 +170,8 @@ class EnergyDihedralRestraint_O : public EnergyComponent_O virtual void dumpTerms(core::HashTable_sp atomTypes); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energyFunction.h b/include/cando/chem/energyFunction.h index 49f12e73..4b87c563 100644 --- a/include/cando/chem/energyFunction.h +++ b/include/cando/chem/energyFunction.h @@ -243,7 +243,8 @@ namespace chem { CL_DEFMETHOD bool hasMissingParameters(); CL_DEFMETHOD core::List_sp getMissingParameters(); - void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian); + void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian, + core::T_sp activeAtomMask ); /*! Enable debugging on all energy components */ diff --git a/include/cando/chem/energyNonbond.h b/include/cando/chem/energyNonbond.h index 98bf1595..9bb80ba0 100644 --- a/include/cando/chem/energyNonbond.h +++ b/include/cando/chem/energyNonbond.h @@ -234,7 +234,8 @@ class EnergyNonbond_O : public EnergyComponent_O virtual core::List_sp extract_vectors_as_alist() const; virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); void verifyExcludedAtoms(Matter_sp matter, ScoringFunction_sp score); diff --git a/include/cando/chem/energyOutOfZPlane.h b/include/cando/chem/energyOutOfZPlane.h index dad790e2..ba71a504 100644 --- a/include/cando/chem/energyOutOfZPlane.h +++ b/include/cando/chem/energyOutOfZPlane.h @@ -153,7 +153,8 @@ class EnergyOutOfZPlane_O : public EnergyComponent_O virtual void dumpTerms(core::HashTable_sp atomTypes); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energyPeriodicBoundaryConditionsNonbond.h b/include/cando/chem/energyPeriodicBoundaryConditionsNonbond.h index 5820df9c..4c7c14cb 100644 --- a/include/cando/chem/energyPeriodicBoundaryConditionsNonbond.h +++ b/include/cando/chem/energyPeriodicBoundaryConditionsNonbond.h @@ -61,7 +61,8 @@ class EnergyPeriodicBoundaryConditionsNonbond_O : public EnergyNonbond_O LISP_CLASS(chem,ChemPkg,EnergyPeriodicBoundaryConditionsNonbond_O,"EnergyPeriodicBoundaryConditionsNonbond",EnergyNonbond_O); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual void evaluateUsingExcludedAtoms( ScoringFunction_sp score, NVector_sp pos, @@ -71,7 +72,8 @@ class EnergyPeriodicBoundaryConditionsNonbond_O : public EnergyNonbond_O bool calcOffDiagonalHessian, gc::Nilable hessian, gc::Nilable hdvec, - gc::Nilable dvec); + gc::Nilable dvec, + core::T_sp activeAtomMask ); virtual void evaluateTerms( ScoringFunction_sp score, NVector_sp pos, bool calcForce, @@ -80,7 +82,8 @@ class EnergyPeriodicBoundaryConditionsNonbond_O : public EnergyNonbond_O bool calcOffDiagonalHessian, gc::Nilable hessian, gc::Nilable hdvec, - gc::Nilable dvec); + gc::Nilable dvec, + core::T_sp activeAtomMask ); virtual void compareAnalyticalAndNumericalForceAndHessianTermByTerm(ScoringFunction_sp score, NVector_sp pos ); diff --git a/include/cando/chem/energyRigidBodyNonbond.h b/include/cando/chem/energyRigidBodyNonbond.h index b868555e..f03d5b52 100644 --- a/include/cando/chem/energyRigidBodyNonbond.h +++ b/include/cando/chem/energyRigidBodyNonbond.h @@ -178,7 +178,8 @@ class EnergyRigidBodyNonbond_O : public EnergyRigidBodyComponent_O CL_DEFMETHOD void energyRigidBodyNonbondSetTerm(gc::Fixnum index, core::T_sp object, double radius, double epsilon, double charge, const Vector3& position); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, diff --git a/include/cando/chem/energyRigidBodyStaple.h b/include/cando/chem/energyRigidBodyStaple.h index 722fa602..ce8ec3e8 100644 --- a/include/cando/chem/energyRigidBodyStaple.h +++ b/include/cando/chem/energyRigidBodyStaple.h @@ -136,7 +136,8 @@ class EnergyRigidBodyStaple_O : public EnergyRigidBodyComponent_O virtual void dumpTerms(core::HashTable_sp atomTypes); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energySketchNonbond.h b/include/cando/chem/energySketchNonbond.h index d0db6dec..5ea5e5a5 100644 --- a/include/cando/chem/energySketchNonbond.h +++ b/include/cando/chem/energySketchNonbond.h @@ -124,7 +124,8 @@ class EnergySketchNonbond_O : public EnergyComponent_O void addSketchNonbondTerm(size_t coordinate1IndexTimes3, size_t coordinate2IndexTimes3, size_t freezeFlags, double constant); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, diff --git a/include/cando/chem/energySketchStretch.h b/include/cando/chem/energySketchStretch.h index 9e8b452b..09b65500 100644 --- a/include/cando/chem/energySketchStretch.h +++ b/include/cando/chem/energySketchStretch.h @@ -162,7 +162,8 @@ class EnergySketchStretch_O : public EnergyComponent_O virtual void fill_from_vectors_in_alist(core::List_sp vectors); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energyStretch.h b/include/cando/chem/energyStretch.h index 6cbc1ed0..e9c56982 100644 --- a/include/cando/chem/energyStretch.h +++ b/include/cando/chem/energyStretch.h @@ -188,7 +188,8 @@ class EnergyStretch_O : public EnergyComponent_O core::T_sp stretchTermBetweenAtoms(Atom_sp a1, Atom_sp a2); virtual void setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ); + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask); virtual num_real evaluateAllComponent( ScoringFunction_sp scorer, NVector_sp pos, core::T_sp componentEnergy, diff --git a/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalDeclares.cc b/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalDeclares.cc index 3d7586b1..de7971ec 100644 --- a/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalDeclares.cc +++ b/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _AnchorRestraint_debugEvalDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // DEFINE_EVAL struct { double x1; diff --git a/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSerialize.cc b/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSerialize.cc index 426cc3e8..bde899c4 100644 --- a/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSerialize.cc +++ b/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSerialize.cc @@ -1,28 +1,3 @@ -/* - File: _AnchorRestraint_debugEvalSerialize.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // XML_EVAL node->attributeIfNotDefault("evalx1", this->eval.x1, 0.0 ); node->attributeIfNotDefault("evaly1", this->eval.y1, 0.0 ); @@ -42,3 +17,4 @@ This is an open source license for the CANDO software from Temple University, bu node->attributeIfNotDefault("evalohx1z1", this->eval.ohx1z1, 0.0 ); node->attributeIfNotDefault("evalohy1z1", this->eval.ohy1z1, 0.0 ); node->attributeIfNotDefault("evalAnchorDeviation", this->eval.AnchorDeviation, 0.0 ); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSet.cc b/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSet.cc index 7c8c272f..dbe85f37 100644 --- a/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSet.cc +++ b/include/cando/chem/energy_functions/_AnchorRestraint_debugEvalSet.cc @@ -1,28 +1,3 @@ -/* - File: _AnchorRestraint_debugEvalSet.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // SET_EVAL EVAL_SET(x1, x1); EVAL_SET(y1, y1); @@ -42,3 +17,4 @@ This is an open source license for the CANDO software from Temple University, bu EVAL_SET(ohx1z1, ohx1z1); EVAL_SET(ohy1z1, ohy1z1); EVAL_SET(AnchorDeviation, AnchorDeviation); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_AnchorRestraint_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_AnchorRestraint_debugFiniteDifference.cc index 5e4bbc25..fa964db1 100644 --- a/include/cando/chem/energy_functions/_AnchorRestraint_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_AnchorRestraint_debugFiniteDifference.cc @@ -1,83 +1,58 @@ -/* - File: _AnchorRestraint_debugFiniteDifference.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, xa, ya, za, ka), -(delta2 + x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, xa, ya, za, ka), fx1, index); TEST_FORCE( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, xa, ya, za, ka), -(x1, delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, xa, ya, za, ka), fy1, index); TEST_FORCE( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, xa, ya, za, ka), -(x1, y1, delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, xa, ya, za, ka), fz1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, xa, ya, za, ka), -(x1, y1, z1, xa, ya, za, ka), -(delta2 + x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, xa, ya, za, ka), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, xa, ya, za, ka), -(delta2 + x1, -delta2 + y1, z1, xa, ya, za, ka), -(-delta2 + x1, delta2 + y1, z1, xa, ya, za, ka), -(delta2 + x1, delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, xa, ya, za, ka), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, xa, ya, za, ka), -(delta2 + x1, y1, -delta2 + z1, xa, ya, za, ka), -(-delta2 + x1, y1, delta2 + z1, xa, ya, za, ka), -(delta2 + x1, y1, delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, xa, ya, za, ka), ohx1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, xa, ya, za, ka), -(x1, y1, z1, xa, ya, za, ka), -(x1, delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, xa, ya, za, ka), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, xa, ya, za, ka), -(x1, delta2 + y1, -delta2 + z1, xa, ya, za, ka), -(x1, -delta2 + y1, delta2 + z1, xa, ya, za, ka), -(x1, delta2 + y1, delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, xa, ya, za, ka), ohy1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_AnchorRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, xa, ya, za, ka), -(x1, y1, z1, xa, ya, za, ka), -(x1, y1, delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, z1, xa, ya, za, ka), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, xa, ya, za, ka), dhz1z1, index); diff --git a/include/cando/chem/energy_functions/_AnchorRestraint_termCode.cc b/include/cando/chem/energy_functions/_AnchorRestraint_termCode.cc index ce03191f..cead7ade 100644 --- a/include/cando/chem/energy_functions/_AnchorRestraint_termCode.cc +++ b/include/cando/chem/energy_functions/_AnchorRestraint_termCode.cc @@ -1,75 +1,51 @@ -/* - File: _AnchorRestraint_termCode.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // C-code ANCHOR_RESTRAINT_SET_PARAMETER(ka); ANCHOR_RESTRAINT_SET_PARAMETER(xa); ANCHOR_RESTRAINT_SET_PARAMETER(ya); ANCHOR_RESTRAINT_SET_PARAMETER(za); ANCHOR_RESTRAINT_SET_PARAMETER(I1); + ANCHOR_RESTRAINT_APPLY_ATOM_MASK(I1); ANCHOR_RESTRAINT_SET_POSITION(x1,I1,0); ANCHOR_RESTRAINT_SET_POSITION(y1,I1,1); ANCHOR_RESTRAINT_SET_POSITION(z1,I1,2); - tx10 = -xa; /* rule 9 */ - tx11 = -ya; /* rule 10 */ - tx12 = -za; /* rule 11 */ - tx13 = tx10 + x1; /* rule 12 */ - tx14 = tx11 + y1; /* rule 13 */ - tx15 = tx12 + z1; /* rule 14 */ - tx16 = power2(tx13); /* rule 15 */ - tx17 = power2(tx14); /* rule 16 */ - tx18 = power2(tx15); /* rule 17 */ - AnchorDeviation = tx16 + tx17 + tx18; /* rule 18 */ - Energy = AnchorDeviation*ka; /* rule 19 */ + tx1 = -xa; /* rule 10 */ + tx2 = -ya; /* rule 11 */ + tx3 = -za; /* rule 12 */ + tx4 = tx1 + x1; /* rule 13 */ + tx5 = tx2 + y1; /* rule 14 */ + tx6 = tx3 + z1; /* rule 15 */ + tx7 = power2(tx4); /* rule 16 */ + tx8 = power2(tx5); /* rule 17 */ + tx9 = power2(tx6); /* rule 18 */ + AnchorDeviation = tx7 + tx8 + tx9; /* rule 19 */ + Energy = AnchorDeviation*ka; /* rule 20 */ ANCHOR_RESTRAINT_ENERGY_ACCUMULATE(Energy); #ifdef ANCHOR_RESTRAINT_CALC_FORCE //[ if ( calcForce ) { - gx1 = 2.*ka*tx13; /* rule 23 */ - fx1 = -gx1; /* rule 24 */ + gx1 = 2.*ka*tx4; /* rule 24 */ + fx1 = -gx1; /* rule 25 */ ANCHOR_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 ); - gy1 = 2.*ka*tx14; /* rule 26 */ - fy1 = -gy1; /* rule 27 */ + gy1 = 2.*ka*tx5; /* rule 27 */ + fy1 = -gy1; /* rule 28 */ ANCHOR_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 ); - gz1 = 2.*ka*tx15; /* rule 29 */ - fz1 = -gz1; /* rule 30 */ + gz1 = 2.*ka*tx6; /* rule 30 */ + fz1 = -gz1; /* rule 31 */ ANCHOR_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 ); #ifdef ANCHOR_RESTRAINT_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - dhx1x1 = 2.*ka; /* rule 34 */ + dhx1x1 = 2.*ka; /* rule 35 */ ANCHOR_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - dhy1y1 = dhx1x1; /* rule 36 */ + dhy1y1 = dhx1x1; /* rule 37 */ ANCHOR_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - dhz1z1 = dhy1y1; /* rule 38 */ + dhz1z1 = dhy1y1; /* rule 39 */ ANCHOR_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); #ifdef ANCHOR_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - ohx1y1 = 0; /* rule 42 */ + ohx1y1 = 0; /* rule 43 */ ANCHOR_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - ohx1z1 = ohx1y1; /* rule 44 */ + ohx1z1 = ohx1y1; /* rule 45 */ ANCHOR_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - ohy1z1 = ohx1z1; /* rule 46 */ + ohy1z1 = ohx1z1; /* rule 47 */ ANCHOR_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); } /*if calcOffDiagonalHessian */ #endif /* ANCHOR_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -77,3 +53,4 @@ This is an open source license for the CANDO software from Temple University, bu #endif /* ANCHOR_RESTRAINT_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* ANCHOR_RESTRAINT_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_AnchorRestraint_termDeclares.cc b/include/cando/chem/energy_functions/_AnchorRestraint_termDeclares.cc index b1abd406..dfa1ea55 100644 --- a/include/cando/chem/energy_functions/_AnchorRestraint_termDeclares.cc +++ b/include/cando/chem/energy_functions/_AnchorRestraint_termDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _AnchorRestraint_termDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ #if USE_EXPLICIT_DECLARES // declare variables DECLARE_FLOAT(AnchorDeviation); @@ -39,15 +14,15 @@ DECLARE_FLOAT(gz1); DECLARE_FLOAT(ohx1y1); DECLARE_FLOAT(ohx1z1); DECLARE_FLOAT(ohy1z1); -DECLARE_FLOAT(tx10); -DECLARE_FLOAT(tx11); -DECLARE_FLOAT(tx12); -DECLARE_FLOAT(tx13); -DECLARE_FLOAT(tx14); -DECLARE_FLOAT(tx15); -DECLARE_FLOAT(tx16); -DECLARE_FLOAT(tx17); -DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx9); #endif diff --git a/include/cando/chem/energy_functions/_Angle_debugEvalDeclares.cc b/include/cando/chem/energy_functions/_Angle_debugEvalDeclares.cc index c0c55a55..178f9d79 100644 --- a/include/cando/chem/energy_functions/_Angle_debugEvalDeclares.cc +++ b/include/cando/chem/energy_functions/_Angle_debugEvalDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _Angle_debugEvalDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // DEFINE_EVAL struct { double x1; diff --git a/include/cando/chem/energy_functions/_Angle_debugEvalSerialize.cc b/include/cando/chem/energy_functions/_Angle_debugEvalSerialize.cc index 14947ef8..beef18a1 100644 --- a/include/cando/chem/energy_functions/_Angle_debugEvalSerialize.cc +++ b/include/cando/chem/energy_functions/_Angle_debugEvalSerialize.cc @@ -1,28 +1,3 @@ -/* - File: _Angle_debugEvalSerialize.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // XML_EVAL node->attributeIfNotDefault("evalx1", this->eval.x1, 0.0 ); node->attributeIfNotDefault("evaly1", this->eval.y1, 0.0 ); @@ -91,3 +66,4 @@ This is an open source license for the CANDO software from Temple University, bu node->attributeIfNotDefault("evalohx3z3", this->eval.ohx3z3, 0.0 ); node->attributeIfNotDefault("evalohy3z3", this->eval.ohy3z3, 0.0 ); node->attributeIfNotDefault("evalAngleDeviation", this->eval.AngleDeviation, 0.0 ); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_Angle_debugEvalSet.cc b/include/cando/chem/energy_functions/_Angle_debugEvalSet.cc index cf498ba7..6cc275bb 100644 --- a/include/cando/chem/energy_functions/_Angle_debugEvalSet.cc +++ b/include/cando/chem/energy_functions/_Angle_debugEvalSet.cc @@ -1,28 +1,3 @@ -/* - File: _Angle_debugEvalSet.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // SET_EVAL EVAL_SET(x1, x1); EVAL_SET(y1, y1); @@ -91,3 +66,4 @@ This is an open source license for the CANDO software from Temple University, bu EVAL_SET(ohx3z3, ohx3z3); EVAL_SET(ohy3z3, ohy3z3); EVAL_SET(AngleDeviation, AngleDeviation); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_Angle_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_Angle_debugFiniteDifference.cc index d030bcc9..e5bd6beb 100644 --- a/include/cando/chem/energy_functions/_Angle_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_Angle_debugFiniteDifference.cc @@ -1,413 +1,388 @@ -/* - File: _Angle_debugFiniteDifference.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), fx1, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), fy1, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), fz1, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), fx2, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), fy2, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), fz2, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), fx3, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), fy3, index); TEST_FORCE( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), fz3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(-delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(-delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), ohx1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(-delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), ohx1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(-delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), ohx1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(-delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), ohx1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(-delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), ohx1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), ohx1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), ohx1z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), ohy1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), ohy1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), ohy1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), ohy1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), ohy1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), ohy1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), ohy1z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, t0, kt), dhz1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), ohz1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), ohz1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), ohz1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), ohz1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), ohz1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), ohz1z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, t0, kt), dhx2x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, t0, kt), ohx2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, t0, kt), ohx2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, t0, kt), ohx2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, t0, kt), ohx2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, t0, kt), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, t0, kt), ohx2z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, t0, kt), dhy2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, t0, kt), ohy2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, t0, kt), ohy2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, t0, kt), ohy2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, t0, kt), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, t0, kt), ohy2z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, t0, kt), dhz2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, t0, kt), ohz2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, t0, kt), ohz2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, t0, kt), ohz2z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, t0, kt), dhx3x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, t0, kt), ohx3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, t0, kt), ohx3z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, t0, kt), dhy3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, t0, kt), ohy3z3, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Angle, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, t0, kt), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, t0, kt), dhz3z3, index); diff --git a/include/cando/chem/energy_functions/_Angle_termCode.cc b/include/cando/chem/energy_functions/_Angle_termCode.cc index 9dbf1fca..56d177c8 100644 --- a/include/cando/chem/energy_functions/_Angle_termCode.cc +++ b/include/cando/chem/energy_functions/_Angle_termCode.cc @@ -1,34 +1,10 @@ -/* - File: _Angle_termCode.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // C-code ANGLE_SET_PARAMETER(kt); ANGLE_SET_PARAMETER(t0); ANGLE_SET_PARAMETER(I1); ANGLE_SET_PARAMETER(I2); ANGLE_SET_PARAMETER(I3); + ANGLE_APPLY_ATOM_MASK(I1,I2,I3); ANGLE_SET_POSITION(x1,I1,0); ANGLE_SET_POSITION(y1,I1,1); ANGLE_SET_POSITION(z1,I1,2); @@ -38,689 +14,599 @@ This is an open source license for the CANDO software from Temple University, bu ANGLE_SET_POSITION(x3,I3,0); ANGLE_SET_POSITION(y3,I3,1); ANGLE_SET_POSITION(z3,I3,2); - tx450 = -x2; /* rule 15 */ - tx451 = -y2; /* rule 16 */ - tx452 = -z2; /* rule 17 */ - tx453 = tx450 + x1; /* rule 18 */ - tx454 = tx450 + x3; /* rule 19 */ - tx455 = tx451 + y1; /* rule 20 */ - tx456 = tx451 + y3; /* rule 21 */ - tx457 = tx452 + z1; /* rule 22 */ - tx458 = tx452 + z3; /* rule 23 */ - tx459 = power2(tx453); /* rule 24 */ - tx460 = power2(tx454); /* rule 25 */ - tx461 = power2(tx455); /* rule 26 */ - tx462 = power2(tx456); /* rule 27 */ - tx463 = power2(tx457); /* rule 28 */ - tx464 = power2(tx458); /* rule 29 */ - tx465 = tx453*tx454; /* rule 30 */ - tx466 = tx455*tx456; /* rule 31 */ - tx467 = tx457*tx458; /* rule 32 */ - tx468 = tx459 + tx461 + tx463; /* rule 33 */ - tx469 = tx460 + tx462 + tx464; /* rule 34 */ - tx470 = tx465 + tx466 + tx467; /* rule 35 */ - tx899 = mysqrt(tx468); /* rule 36 */ - tx471 = reciprocal(tx899); /* rule 37 */ - tx900 = mysqrt(tx469); /* rule 38 */ - tx472 = reciprocal(tx900); /* rule 39 */ - DotNormAbNormCb = tx470*tx471*tx472; /* rule 40 */ - tx473 = -t0; /* rule 41 */ - tx474 = ArcCos(DotNormAbNormCb); /* rule 42 */ - AngleDeviation = tx473 + tx474; /* rule 43 */ - bool IllegalAngle=false; + tx1 = -x2; /* rule 16 */ + tx2 = -y2; /* rule 17 */ + tx3 = -z2; /* rule 18 */ + tx4 = tx1 + x1; /* rule 19 */ + tx5 = tx1 + x3; /* rule 20 */ + tx6 = tx2 + y1; /* rule 21 */ + tx7 = tx2 + y3; /* rule 22 */ + tx8 = tx3 + z1; /* rule 23 */ + tx9 = tx3 + z3; /* rule 24 */ + tx10 = power2(tx4); /* rule 25 */ + tx11 = power2(tx5); /* rule 26 */ + tx12 = power2(tx6); /* rule 27 */ + tx13 = power2(tx7); /* rule 28 */ + tx14 = power2(tx8); /* rule 29 */ + tx15 = power2(tx9); /* rule 30 */ + tx16 = tx10 + tx12 + tx14; /* rule 31 */ + tx17 = tx11 + tx13 + tx15; /* rule 32 */ + tx18 = tx4*tx5; /* rule 33 */ + tx19 = tx6*tx7; /* rule 34 */ + tx20 = tx8*tx9; /* rule 35 */ + tx450 = mysqrt(tx16); /* rule 36 */ + tx21 = reciprocal(tx450); /* rule 37 */ + tx451 = mysqrt(tx17); /* rule 38 */ + tx22 = reciprocal(tx451); /* rule 39 */ + tx23 = tx18 + tx19 + tx20; /* rule 40 */ + DotNormAbNormCb = tx21*tx22*tx23; /* rule 41 */ + tx24 = -t0; /* rule 42 */ + tx25 = ArcCos(DotNormAbNormCb); /* rule 43 */ + AngleDeviation = tx24 + tx25; /* rule 44 */ + IllegalAngle=false; if(fabs(DotNormAbNormCb)>(1.0-VERYSMALL)) IllegalAngle=true; - tx475 = power2(AngleDeviation); /* rule 46 */ - Energy = kt*tx475; /* rule 47 */ + tx26 = power2(AngleDeviation); /* rule 47 */ + Energy = kt*tx26; /* rule 48 */ ANGLE_ENERGY_ACCUMULATE(Energy); #ifdef ANGLE_CALC_FORCE //[ if ( calcForce ) { - tx476 = reciprocal(tx468); /* rule 51 */ - tx477 = reciprocal(tx469); /* rule 52 */ - tx478 = power2(tx470); /* rule 53 */ - tx901 = tx468; /* rule 54 */ - tx902 = tx471; /* rule 55 */ - tx903 = reciprocal(tx901); /* rule 56 */ - tx479 = tx902*tx903; /* rule 57 */ - tzz943 = tx476*tx478; /* rule 58 */ - tx480 = -(tx477*tzz943); /* rule 59 */ - tzz967 = tx472*tx902; /* rule 60 */ - tx481 = tx454*tzz967; /* rule 61 */ - tzz922 = tx470*tx479; /* rule 62 */ - tzz966 = tx472*tzz922; /* rule 63 */ - tzz971 = -tzz966; /* rule 64 */ - tx482 = tx453*tzz971; /* rule 65 */ - tx483 = 1 + tx480; /* rule 66 */ - tx484 = tx481 + tx482; /* rule 67 */ - tx904 = mysqrt(tx483); /* rule 68 */ - tx485 = reciprocal(tx904); /* rule 69 */ - tzz915 = AngleDeviation*kt; /* rule 70 */ - tzz916 = -2.*tzz915; /* rule 71 */ - tzz931 = tx485*tzz916; /* rule 72 */ - gx1 = tx484*tzz931; /* rule 73 */ - fx1 = -gx1; /* rule 74 */ + tx27 = reciprocal(tx16); /* rule 52 */ + tx28 = reciprocal(tx17); /* rule 53 */ + tx29 = power2(tx23); /* rule 54 */ + tx452 = tx16; /* rule 55 */ + tx453 = tx21; /* rule 56 */ + tx454 = reciprocal(tx452); /* rule 57 */ + tx30 = tx453*tx454; /* rule 58 */ + tx31 = -(tx27*tx28*tx29); /* rule 59 */ + tx32 = 1 + tx31; /* rule 60 */ + tx33 = -(tx22*tx23*tx30*tx4); /* rule 61 */ + tx34 = tx22*tx453*tx5; /* rule 62 */ + tx455 = mysqrt(tx32); /* rule 63 */ + tx35 = reciprocal(tx455); /* rule 64 */ + tx36 = tx33 + tx34; /* rule 65 */ + gx1 = -2.*AngleDeviation*kt*tx35*tx36; /* rule 66 */ + fx1 = -gx1; /* rule 67 */ ANGLE_FORCE_ACCUMULATE(I1, 0, fx1 ); - tx486 = tx456*tzz967; /* rule 76 */ - tx487 = tx455*tzz971; /* rule 77 */ - tx488 = tx486 + tx487; /* rule 78 */ - gy1 = tx488*tzz931; /* rule 79 */ - fy1 = -gy1; /* rule 80 */ + tx37 = -(tx22*tx23*tx30*tx6); /* rule 69 */ + tx38 = tx22*tx453*tx7; /* rule 70 */ + tx39 = tx37 + tx38; /* rule 71 */ + gy1 = -2.*AngleDeviation*kt*tx35*tx39; /* rule 72 */ + fy1 = -gy1; /* rule 73 */ ANGLE_FORCE_ACCUMULATE(I1, 1, fy1 ); - tx489 = tx458*tzz967; /* rule 82 */ - tx490 = tx457*tzz971; /* rule 83 */ - tx491 = tx489 + tx490; /* rule 84 */ - gz1 = tx491*tzz931; /* rule 85 */ - fz1 = -gz1; /* rule 86 */ + tx40 = -(tx22*tx23*tx30*tx8); /* rule 75 */ + tx41 = tx22*tx453*tx9; /* rule 76 */ + tx42 = tx40 + tx41; /* rule 77 */ + gz1 = -2.*AngleDeviation*kt*tx35*tx42; /* rule 78 */ + fz1 = -gz1; /* rule 79 */ ANGLE_FORCE_ACCUMULATE(I1, 2, fz1 ); - tx492 = -x1; /* rule 88 */ - tx493 = 2.*x2; /* rule 89 */ - tx494 = -x3; /* rule 90 */ - tx905 = tx469; /* rule 91 */ - tx906 = tx472; /* rule 92 */ - tx907 = reciprocal(tx905); /* rule 93 */ - tx495 = tx906*tx907; /* rule 94 */ - tx496 = tx492 + tx493 + tx494; /* rule 95 */ - tzz917 = tx479*tx906; /* rule 96 */ - tzz953 = tx453*tzz917; /* rule 97 */ - tx497 = tx470*tzz953; /* rule 98 */ - tzz921 = tx495*tx902; /* rule 99 */ - tzz946 = tx454*tzz921; /* rule 100 */ - tx498 = tx470*tzz946; /* rule 101 */ - tzz936 = tx902*tx906; /* rule 102 */ - tx499 = tx496*tzz936; /* rule 103 */ - tx500 = tx497 + tx498 + tx499; /* rule 104 */ - gx2 = tx500*tzz931; /* rule 105 */ - fx2 = -gx2; /* rule 106 */ + tx43 = -x1; /* rule 81 */ + tx44 = 2.*x2; /* rule 82 */ + tx45 = -x3; /* rule 83 */ + tx456 = tx17; /* rule 84 */ + tx457 = tx22; /* rule 85 */ + tx458 = reciprocal(tx456); /* rule 86 */ + tx46 = tx457*tx458; /* rule 87 */ + tx47 = tx43 + tx44 + tx45; /* rule 88 */ + tx48 = tx23*tx30*tx4*tx457; /* rule 89 */ + tx49 = tx453*tx457*tx47; /* rule 90 */ + tx50 = tx23*tx453*tx46*tx5; /* rule 91 */ + tx51 = tx48 + tx49 + tx50; /* rule 92 */ + gx2 = -2.*AngleDeviation*kt*tx35*tx51; /* rule 93 */ + fx2 = -gx2; /* rule 94 */ ANGLE_FORCE_ACCUMULATE(I2, 0, fx2 ); - tx501 = -y1; /* rule 108 */ - tx502 = 2.*y2; /* rule 109 */ - tx503 = -y3; /* rule 110 */ - tx504 = tx501 + tx502 + tx503; /* rule 111 */ - tzz945 = tx455*tzz917; /* rule 112 */ - tx505 = tx470*tzz945; /* rule 113 */ - tzz940 = tx456*tzz921; /* rule 114 */ - tx506 = tx470*tzz940; /* rule 115 */ - tx507 = tx504*tzz936; /* rule 116 */ - tx508 = tx505 + tx506 + tx507; /* rule 117 */ - gy2 = tx508*tzz931; /* rule 118 */ - fy2 = -gy2; /* rule 119 */ + tx52 = -y1; /* rule 96 */ + tx53 = 2.*y2; /* rule 97 */ + tx54 = -y3; /* rule 98 */ + tx55 = tx52 + tx53 + tx54; /* rule 99 */ + tx56 = tx453*tx457*tx55; /* rule 100 */ + tx57 = tx23*tx30*tx457*tx6; /* rule 101 */ + tx58 = tx23*tx453*tx46*tx7; /* rule 102 */ + tx59 = tx56 + tx57 + tx58; /* rule 103 */ + gy2 = -2.*AngleDeviation*kt*tx35*tx59; /* rule 104 */ + fy2 = -gy2; /* rule 105 */ ANGLE_FORCE_ACCUMULATE(I2, 1, fy2 ); - tx509 = -z1; /* rule 121 */ - tx510 = 2.*z2; /* rule 122 */ - tx511 = -z3; /* rule 123 */ - tx512 = tx509 + tx510 + tx511; /* rule 124 */ - tzz939 = tx457*tzz917; /* rule 125 */ - tx513 = tx470*tzz939; /* rule 126 */ - tzz934 = tx458*tzz921; /* rule 127 */ - tx514 = tx470*tzz934; /* rule 128 */ - tx515 = tx512*tzz936; /* rule 129 */ - tx516 = tx513 + tx514 + tx515; /* rule 130 */ - gz2 = tx516*tzz931; /* rule 131 */ - fz2 = -gz2; /* rule 132 */ + tx60 = -z1; /* rule 107 */ + tx61 = 2.*z2; /* rule 108 */ + tx62 = -z3; /* rule 109 */ + tx63 = tx60 + tx61 + tx62; /* rule 110 */ + tx64 = tx453*tx457*tx63; /* rule 111 */ + tx65 = tx23*tx30*tx457*tx8; /* rule 112 */ + tx66 = tx23*tx453*tx46*tx9; /* rule 113 */ + tx67 = tx64 + tx65 + tx66; /* rule 114 */ + gz2 = -2.*AngleDeviation*kt*tx35*tx67; /* rule 115 */ + fz2 = -gz2; /* rule 116 */ ANGLE_FORCE_ACCUMULATE(I2, 2, fz2 ); - tx517 = tx453*tzz936; /* rule 134 */ - tx518 = -tx498; /* rule 135 */ - tx519 = tx517 + tx518; /* rule 136 */ - gx3 = tx519*tzz931; /* rule 137 */ - fx3 = -gx3; /* rule 138 */ + tx68 = tx4*tx453*tx457; /* rule 118 */ + tx69 = -tx50; /* rule 119 */ + tx70 = tx68 + tx69; /* rule 120 */ + gx3 = -2.*AngleDeviation*kt*tx35*tx70; /* rule 121 */ + fx3 = -gx3; /* rule 122 */ ANGLE_FORCE_ACCUMULATE(I3, 0, fx3 ); - tx520 = tx455*tzz936; /* rule 140 */ - tx521 = -tx506; /* rule 141 */ - tx522 = tx520 + tx521; /* rule 142 */ - gy3 = tx522*tzz931; /* rule 143 */ - fy3 = -gy3; /* rule 144 */ + tx71 = -tx58; /* rule 124 */ + tx72 = tx453*tx457*tx6; /* rule 125 */ + tx73 = tx71 + tx72; /* rule 126 */ + gy3 = -2.*AngleDeviation*kt*tx35*tx73; /* rule 127 */ + fy3 = -gy3; /* rule 128 */ ANGLE_FORCE_ACCUMULATE(I3, 1, fy3 ); - tx523 = tx457*tzz936; /* rule 146 */ - tx524 = -tx514; /* rule 147 */ - tx525 = tx523 + tx524; /* rule 148 */ - gz3 = tx525*tzz931; /* rule 149 */ - fz3 = -gz3; /* rule 150 */ + tx74 = -tx66; /* rule 130 */ + tx75 = tx453*tx457*tx8; /* rule 131 */ + tx76 = tx74 + tx75; /* rule 132 */ + gz3 = -2.*AngleDeviation*kt*tx35*tx76; /* rule 133 */ + fz3 = -gz3; /* rule 134 */ ANGLE_FORCE_ACCUMULATE(I3, 2, fz3 ); #ifdef ANGLE_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx908 = power2(tx901); /* rule 154 */ - tx909 = reciprocal(tx908); /* rule 155 */ - tx526 = tx902*tx909; /* rule 156 */ - tx527 = power2(tx476); /* rule 157 */ - tzz929 = -2.*tx477; /* rule 158 */ - tzz932 = tx476*tzz929; /* rule 159 */ - tzz933 = tx470*tzz932; /* rule 160 */ - tx528 = tx454*tzz933; /* rule 161 */ - tzz974 = -2.*tzz917; /* rule 162 */ - tx529 = tx465*tzz974; /* rule 163 */ - tzz923 = -tzz917; /* rule 164 */ - tx530 = tx470*tzz923; /* rule 165 */ - tzz926 = tx526*tx906; /* rule 166 */ - tzz927 = tx470*tzz926; /* rule 167 */ - tzz955 = 3*tzz927; /* rule 168 */ - tx531 = tx459*tzz955; /* rule 169 */ - tzz950 = tx478*tx527; /* rule 170 */ - tzz965 = tx477*tzz950; /* rule 171 */ - tzz968 = 2.*tzz965; /* rule 172 */ - tx532 = tx453*tzz968; /* rule 173 */ - tx910 = tx483; /* rule 174 */ - tx911 = tx485; /* rule 175 */ - tx912 = reciprocal(tx910); /* rule 176 */ - tx533 = tx911*tx912; /* rule 177 */ - tx534 = tx912; /* rule 178 */ - tx535 = power2(tx484); /* rule 179 */ - tx536 = tx529 + tx530 + tx531; /* rule 180 */ - tx537 = tx528 + tx532; /* rule 181 */ - tzz919 = kt*tx534; /* rule 182 */ - tzz920 = 2.*tzz919; /* rule 183 */ - tx538 = tx535*tzz920; /* rule 184 */ - tzz951 = tx911*tzz916; /* rule 185 */ - tx539 = tx536*tzz951; /* rule 186 */ - tzz918 = tx533*tzz915; /* rule 187 */ - tx540 = tx484*tx537*tzz918; /* rule 188 */ - dhx1x1 = tx538 + tx539 + tx540; /* rule 189 */ + tx459 = power2(tx452); /* rule 138 */ + tx460 = reciprocal(tx459); /* rule 139 */ + tx77 = tx453*tx460; /* rule 140 */ + tx78 = power2(tx27); /* rule 141 */ + tx79 = -2.*tx18*tx30*tx457; /* rule 142 */ + tx80 = -(tx23*tx30*tx457); /* rule 143 */ + tx81 = -2.*tx23*tx27*tx28*tx5; /* rule 144 */ + tx82 = 3*tx10*tx23*tx457*tx77; /* rule 145 */ + tx83 = 2.*tx28*tx29*tx4*tx78; /* rule 146 */ + tx461 = tx32; /* rule 147 */ + tx462 = tx35; /* rule 148 */ + tx463 = reciprocal(tx461); /* rule 149 */ + tx84 = tx462*tx463; /* rule 150 */ + tx85 = tx463; /* rule 151 */ + tx86 = power2(tx36); /* rule 152 */ + tx87 = tx79 + tx80 + tx82; /* rule 153 */ + tx88 = tx81 + tx83; /* rule 154 */ + tx89 = 2.*kt*tx85*tx86; /* rule 155 */ + tx90 = -2.*AngleDeviation*kt*tx462*tx87; /* rule 156 */ + tx91 = AngleDeviation*kt*tx36*tx84*tx88; /* rule 157 */ + dhx1x1 = tx89 + tx90 + tx91; /* rule 158 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx541 = tx456*tzz933; /* rule 191 */ - tx542 = tx466*tzz974; /* rule 192 */ - tx543 = tx461*tzz955; /* rule 193 */ - tx544 = tx455*tzz968; /* rule 194 */ - tx545 = power2(tx488); /* rule 195 */ - tx546 = tx530 + tx542 + tx543; /* rule 196 */ - tx547 = tx541 + tx544; /* rule 197 */ - tx548 = tx545*tzz920; /* rule 198 */ - tx549 = tx546*tzz951; /* rule 199 */ - tzz975 = tx547*tzz918; /* rule 200 */ - tx550 = tx488*tzz975; /* rule 201 */ - dhy1y1 = tx548 + tx549 + tx550; /* rule 202 */ + tx92 = -2.*tx19*tx30*tx457; /* rule 160 */ + tx93 = -2.*tx23*tx27*tx28*tx7; /* rule 161 */ + tx94 = 3*tx12*tx23*tx457*tx77; /* rule 162 */ + tx95 = 2.*tx28*tx29*tx6*tx78; /* rule 163 */ + tx96 = power2(tx39); /* rule 164 */ + tx97 = tx80 + tx92 + tx94; /* rule 165 */ + tx98 = tx93 + tx95; /* rule 166 */ + tx99 = 2.*kt*tx85*tx96; /* rule 167 */ + tx100 = -2.*AngleDeviation*kt*tx462*tx97; /* rule 168 */ + tx101 = AngleDeviation*kt*tx39*tx84*tx98; /* rule 169 */ + dhy1y1 = tx100 + tx101 + tx99; /* rule 170 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx551 = tx458*tzz933; /* rule 204 */ - tx552 = tx467*tzz974; /* rule 205 */ - tx553 = tx463*tzz955; /* rule 206 */ - tx554 = tx457*tzz968; /* rule 207 */ - tx555 = power2(tx491); /* rule 208 */ - tx556 = tx530 + tx552 + tx553; /* rule 209 */ - tx557 = tx551 + tx554; /* rule 210 */ - tx558 = tx555*tzz920; /* rule 211 */ - tx559 = tx556*tzz951; /* rule 212 */ - tzz963 = tx557*tzz918; /* rule 213 */ - tx560 = tx491*tzz963; /* rule 214 */ - dhz1z1 = tx558 + tx559 + tx560; /* rule 215 */ + tx102 = -2.*tx20*tx30*tx457; /* rule 172 */ + tx103 = 3*tx14*tx23*tx457*tx77; /* rule 173 */ + tx104 = 2.*tx28*tx29*tx78*tx8; /* rule 174 */ + tx105 = -2.*tx23*tx27*tx28*tx9; /* rule 175 */ + tx106 = tx104 + tx105; /* rule 176 */ + tx107 = power2(tx42); /* rule 177 */ + tx108 = tx102 + tx103 + tx80; /* rule 178 */ + tx109 = -2.*AngleDeviation*kt*tx108*tx462; /* rule 179 */ + tx110 = AngleDeviation*kt*tx106*tx42*tx84; /* rule 180 */ + tx111 = 2.*kt*tx107*tx85; /* rule 181 */ + dhz1z1 = tx109 + tx110 + tx111; /* rule 182 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - tx913 = power2(tx905); /* rule 217 */ - tx914 = reciprocal(tx913); /* rule 218 */ - tx561 = tx906*tx914; /* rule 219 */ - tx562 = power2(tx477); /* rule 220 */ - tx563 = 2.*tzz936; /* rule 221 */ - tx564 = -(tx470*tzz921); /* rule 222 */ - tzz924 = tx495*tzz922; /* rule 223 */ - tzz970 = 2.*tzz924; /* rule 224 */ - tx565 = tx465*tzz970; /* rule 225 */ - tx566 = tx496*tzz933; /* rule 226 */ - tx567 = 2.*tx496*tzz953; /* rule 227 */ - tzz978 = tx496*tzz946; /* rule 228 */ - tx568 = 2.*tzz978; /* rule 229 */ - tx569 = tx453*tzz929*tzz950; /* rule 230 */ - tzz925 = tx561*tx902; /* rule 231 */ - tzz928 = tx470*tzz925; /* rule 232 */ - tzz954 = 3*tzz928; /* rule 233 */ - tx570 = tx460*tzz954; /* rule 234 */ - tzz948 = tx562*tzz943; /* rule 235 */ - tzz972 = -2.*tzz948; /* rule 236 */ - tx571 = tx454*tzz972; /* rule 237 */ - tx572 = power2(tx500); /* rule 238 */ - tzz994 = tx563 + tx564; /* rule 239 */ - tzz995 = tx530 + tzz994; /* rule 240 */ - tx573 = tx531 + tx565 + tx567 + tx568 + tx570 + tzz995; /* rule 241 */ - tx574 = tx566 + tx569 + tx571; /* rule 242 */ - tx575 = tx572*tzz920; /* rule 243 */ - tx576 = tx573*tzz951; /* rule 244 */ - tzz961 = tx574*tzz918; /* rule 245 */ - tx577 = tx500*tzz961; /* rule 246 */ - dhx2x2 = tx575 + tx576 + tx577; /* rule 247 */ + tx464 = power2(tx456); /* rule 184 */ + tx465 = reciprocal(tx464); /* rule 185 */ + tx112 = tx457*tx465; /* rule 186 */ + tx113 = power2(tx28); /* rule 187 */ + tx114 = 2.*tx453*tx457; /* rule 188 */ + tx115 = 3*tx11*tx112*tx23*tx453; /* rule 189 */ + tx116 = -(tx23*tx453*tx46); /* rule 190 */ + tx117 = 2.*tx18*tx23*tx30*tx46; /* rule 191 */ + tx118 = -2.*tx23*tx27*tx28*tx47; /* rule 192 */ + tx119 = 2.*tx30*tx4*tx457*tx47; /* rule 193 */ + tx120 = -2.*tx113*tx27*tx29*tx5; /* rule 194 */ + tx121 = 2.*tx453*tx46*tx47*tx5; /* rule 195 */ + tx122 = -2.*tx28*tx29*tx4*tx78; /* rule 196 */ + tx123 = tx118 + tx120 + tx122; /* rule 197 */ + tx124 = power2(tx51); /* rule 198 */ + tx125 = tx114 + tx115 + tx116 + tx117 + tx119 + tx121 + tx80 + tx82; /* rule 199 */ + tx126 = -2.*AngleDeviation*kt*tx125*tx462; /* rule 200 */ + tx127 = AngleDeviation*kt*tx123*tx51*tx84; /* rule 201 */ + tx128 = 2.*kt*tx124*tx85; /* rule 202 */ + dhx2x2 = tx126 + tx127 + tx128; /* rule 203 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - tx578 = tx466*tzz970; /* rule 249 */ - tx579 = tx504*tzz933; /* rule 250 */ - tx580 = 2.*tx504*tzz945; /* rule 251 */ - tzz977 = tx504*tzz940; /* rule 252 */ - tx581 = 2.*tzz977; /* rule 253 */ - tx582 = tx455*tzz929*tzz950; /* rule 254 */ - tx583 = tx462*tzz954; /* rule 255 */ - tx584 = tx456*tzz972; /* rule 256 */ - tx585 = power2(tx508); /* rule 257 */ - tx586 = tx543 + tx578 + tx580 + tx581 + tx583 + tzz995; /* rule 258 */ - tx587 = tx579 + tx582 + tx584; /* rule 259 */ - tx588 = tx585*tzz920; /* rule 260 */ - tx589 = tx586*tzz951; /* rule 261 */ - tzz958 = tx587*tzz918; /* rule 262 */ - tx590 = tx508*tzz958; /* rule 263 */ - dhy2y2 = tx588 + tx589 + tx590; /* rule 264 */ + tx129 = 3*tx112*tx13*tx23*tx453; /* rule 205 */ + tx130 = 2.*tx19*tx23*tx30*tx46; /* rule 206 */ + tx131 = -2.*tx23*tx27*tx28*tx55; /* rule 207 */ + tx132 = 2.*tx30*tx457*tx55*tx6; /* rule 208 */ + tx133 = -2.*tx113*tx27*tx29*tx7; /* rule 209 */ + tx134 = 2.*tx453*tx46*tx55*tx7; /* rule 210 */ + tx135 = -2.*tx28*tx29*tx6*tx78; /* rule 211 */ + tx136 = tx131 + tx133 + tx135; /* rule 212 */ + tx137 = power2(tx59); /* rule 213 */ + tx138 = tx114 + tx116 + tx129 + tx130 + tx132 + tx134 + tx80 + tx94; /* rule 214 */ + tx139 = -2.*AngleDeviation*kt*tx138*tx462; /* rule 215 */ + tx140 = AngleDeviation*kt*tx136*tx59*tx84; /* rule 216 */ + tx141 = 2.*kt*tx137*tx85; /* rule 217 */ + dhy2y2 = tx139 + tx140 + tx141; /* rule 218 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - tx591 = tx467*tzz970; /* rule 266 */ - tx592 = tx512*tzz933; /* rule 267 */ - tx593 = 2.*tx512*tzz939; /* rule 268 */ - tzz976 = tx512*tzz934; /* rule 269 */ - tx594 = 2.*tzz976; /* rule 270 */ - tx595 = tx457*tzz929*tzz950; /* rule 271 */ - tx596 = tx464*tzz954; /* rule 272 */ - tx597 = tx458*tzz972; /* rule 273 */ - tx598 = power2(tx516); /* rule 274 */ - tx599 = tx553 + tx591 + tx593 + tx594 + tx596 + tzz995; /* rule 275 */ - tx600 = tx592 + tx595 + tx597; /* rule 276 */ - tx601 = tx598*tzz920; /* rule 277 */ - tx602 = tx599*tzz951; /* rule 278 */ - tzz947 = tx600*tzz918; /* rule 279 */ - tx603 = tx516*tzz947; /* rule 280 */ - dhz2z2 = tx601 + tx602 + tx603; /* rule 281 */ + tx142 = 3*tx112*tx15*tx23*tx453; /* rule 220 */ + tx143 = 2.*tx20*tx23*tx30*tx46; /* rule 221 */ + tx144 = -2.*tx23*tx27*tx28*tx63; /* rule 222 */ + tx145 = 2.*tx30*tx457*tx63*tx8; /* rule 223 */ + tx146 = -2.*tx28*tx29*tx78*tx8; /* rule 224 */ + tx147 = -2.*tx113*tx27*tx29*tx9; /* rule 225 */ + tx148 = 2.*tx453*tx46*tx63*tx9; /* rule 226 */ + tx149 = tx144 + tx146 + tx147; /* rule 227 */ + tx150 = power2(tx67); /* rule 228 */ + tx151 = tx103 + tx114 + tx116 + tx142 + tx143 + tx145 + tx148 + tx80; /* rule 229 */ + tx152 = -2.*AngleDeviation*kt*tx151*tx462; /* rule 230 */ + tx153 = AngleDeviation*kt*tx149*tx67*tx84; /* rule 231 */ + tx154 = 2.*kt*tx150*tx85; /* rule 232 */ + dhz2z2 = tx152 + tx153 + tx154; /* rule 233 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); - tx604 = tx453*tzz933; /* rule 283 */ - tzz973 = -2.*tzz921; /* rule 284 */ - tx605 = tx465*tzz973; /* rule 285 */ - tzz969 = 2.*tzz948; /* rule 286 */ - tx606 = tx454*tzz969; /* rule 287 */ - tx607 = power2(tx519); /* rule 288 */ - tx608 = tx564 + tx570 + tx605; /* rule 289 */ - tx609 = tx604 + tx606; /* rule 290 */ - tx610 = tx607*tzz920; /* rule 291 */ - tx611 = tx608*tzz951; /* rule 292 */ - tzz941 = tx609*tzz918; /* rule 293 */ - tx612 = tx519*tzz941; /* rule 294 */ - dhx3x3 = tx610 + tx611 + tx612; /* rule 295 */ + tx155 = -2.*tx23*tx27*tx28*tx4; /* rule 235 */ + tx156 = -2.*tx18*tx453*tx46; /* rule 236 */ + tx157 = 2.*tx113*tx27*tx29*tx5; /* rule 237 */ + tx158 = tx115 + tx116 + tx156; /* rule 238 */ + tx159 = tx155 + tx157; /* rule 239 */ + tx160 = power2(tx70); /* rule 240 */ + tx161 = -2.*AngleDeviation*kt*tx158*tx462; /* rule 241 */ + tx162 = AngleDeviation*kt*tx159*tx70*tx84; /* rule 242 */ + tx163 = 2.*kt*tx160*tx85; /* rule 243 */ + dhx3x3 = tx161 + tx162 + tx163; /* rule 244 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 0, dhx3x3); - tx613 = tx455*tzz933; /* rule 297 */ - tx614 = tx466*tzz973; /* rule 298 */ - tx615 = tx456*tzz969; /* rule 299 */ - tx616 = power2(tx522); /* rule 300 */ - tx617 = tx564 + tx583 + tx614; /* rule 301 */ - tx618 = tx613 + tx615; /* rule 302 */ - tx619 = tx616*tzz920; /* rule 303 */ - tx620 = tx617*tzz951; /* rule 304 */ - tzz937 = tx618*tzz918; /* rule 305 */ - tx621 = tx522*tzz937; /* rule 306 */ - dhy3y3 = tx619 + tx620 + tx621; /* rule 307 */ + tx164 = -2.*tx19*tx453*tx46; /* rule 246 */ + tx165 = -2.*tx23*tx27*tx28*tx6; /* rule 247 */ + tx166 = 2.*tx113*tx27*tx29*tx7; /* rule 248 */ + tx167 = tx116 + tx129 + tx164; /* rule 249 */ + tx168 = tx165 + tx166; /* rule 250 */ + tx169 = power2(tx73); /* rule 251 */ + tx170 = -2.*AngleDeviation*kt*tx167*tx462; /* rule 252 */ + tx171 = AngleDeviation*kt*tx168*tx73*tx84; /* rule 253 */ + tx172 = 2.*kt*tx169*tx85; /* rule 254 */ + dhy3y3 = tx170 + tx171 + tx172; /* rule 255 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 1, dhy3y3); - tx622 = tx457*tzz933; /* rule 309 */ - tx623 = tx467*tzz973; /* rule 310 */ - tx624 = tx458*tzz969; /* rule 311 */ - tx625 = power2(tx525); /* rule 312 */ - tx626 = tx564 + tx596 + tx623; /* rule 313 */ - tx627 = tx622 + tx624; /* rule 314 */ - tx628 = tx625*tzz920; /* rule 315 */ - tx629 = tx626*tzz951; /* rule 316 */ - tzz930 = tx627*tzz918; /* rule 317 */ - tx630 = tx525*tzz930; /* rule 318 */ - dhz3z3 = tx628 + tx629 + tx630; /* rule 319 */ + tx173 = -2.*tx20*tx453*tx46; /* rule 257 */ + tx174 = -2.*tx23*tx27*tx28*tx8; /* rule 258 */ + tx175 = 2.*tx113*tx27*tx29*tx9; /* rule 259 */ + tx176 = tx116 + tx142 + tx173; /* rule 260 */ + tx177 = tx174 + tx175; /* rule 261 */ + tx178 = power2(tx76); /* rule 262 */ + tx179 = -2.*AngleDeviation*kt*tx176*tx462; /* rule 263 */ + tx180 = AngleDeviation*kt*tx177*tx76*tx84; /* rule 264 */ + tx181 = 2.*kt*tx178*tx85; /* rule 265 */ + dhz3z3 = tx179 + tx180 + tx181; /* rule 266 */ ANGLE_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I3, 2, dhz3z3); #ifdef ANGLE_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - tzz952 = tx455*tzz923; /* rule 323 */ - tx631 = tx454*tzz952; /* rule 324 */ - tzz960 = tx453*tzz923; /* rule 325 */ - tx632 = tx456*tzz960; /* rule 326 */ - tzz991 = tx453*tx455; /* rule 327 */ - tx633 = tzz955*tzz991; /* rule 328 */ - tx634 = tx631 + tx632 + tx633; /* rule 329 */ - tx635 = tx484*tx488*tzz920; /* rule 330 */ - tx636 = tx484*tzz975; /* rule 331 */ - tx637 = tx634*tzz951; /* rule 332 */ - ohx1y1 = tx635 + tx636 + tx637; /* rule 333 */ + tx182 = -(tx30*tx457*tx5*tx6); /* rule 270 */ + tx183 = -(tx30*tx4*tx457*tx7); /* rule 271 */ + tx184 = 3*tx23*tx4*tx457*tx6*tx77; /* rule 272 */ + tx185 = tx182 + tx183 + tx184; /* rule 273 */ + tx186 = -2.*AngleDeviation*kt*tx185*tx462; /* rule 274 */ + tx187 = 2.*kt*tx36*tx39*tx85; /* rule 275 */ + tx188 = AngleDeviation*kt*tx36*tx84*tx98; /* rule 276 */ + ohx1y1 = tx186 + tx187 + tx188; /* rule 277 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tzz944 = tx457*tzz923; /* rule 335 */ - tx638 = tx454*tzz944; /* rule 336 */ - tx639 = tx458*tzz960; /* rule 337 */ - tzz985 = tx457*tzz955; /* rule 338 */ - tx640 = tx453*tzz985; /* rule 339 */ - tx641 = tx638 + tx639 + tx640; /* rule 340 */ - tzz979 = tx491*tzz920; /* rule 341 */ - tx642 = tx484*tzz979; /* rule 342 */ - tx643 = tx484*tzz963; /* rule 343 */ - tx644 = tx641*tzz951; /* rule 344 */ - ohx1z1 = tx642 + tx643 + tx644; /* rule 345 */ + tx189 = -(tx30*tx457*tx5*tx8); /* rule 279 */ + tx190 = 3*tx23*tx4*tx457*tx77*tx8; /* rule 280 */ + tx191 = -(tx30*tx4*tx457*tx9); /* rule 281 */ + tx192 = tx189 + tx190 + tx191; /* rule 282 */ + tx193 = -2.*AngleDeviation*kt*tx192*tx462; /* rule 283 */ + tx194 = AngleDeviation*kt*tx106*tx36*tx84; /* rule 284 */ + tx195 = 2.*kt*tx36*tx42*tx85; /* rule 285 */ + ohx1z1 = tx193 + tx194 + tx195; /* rule 286 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx645 = -tzz936; /* rule 347 */ - tx646 = tx465*tzz917; /* rule 348 */ - tx647 = tx470*tzz917; /* rule 349 */ - tx648 = tx460*tzz921; /* rule 350 */ - tzz935 = -tzz924; /* rule 351 */ - tx649 = tx465*tzz935; /* rule 352 */ - tx650 = tx496*tzz960; /* rule 353 */ - tzz957 = -3*tzz927; /* rule 354 */ - tx651 = tx459*tzz957; /* rule 355 */ - tzz993 = tx645 + tx647; /* rule 356 */ - tx652 = tx646 + tx648 + tx649 + tx650 + tx651 + tzz993; /* rule 357 */ - tzz964 = tx500*tzz920; /* rule 358 */ - tx653 = tx484*tzz964; /* rule 359 */ - tx654 = tx484*tzz961; /* rule 360 */ - tx655 = tx652*tzz951; /* rule 361 */ - ohx1x2 = tx653 + tx654 + tx655; /* rule 362 */ + tx196 = -(tx453*tx457); /* rule 288 */ + tx197 = tx18*tx30*tx457; /* rule 289 */ + tx198 = tx23*tx30*tx457; /* rule 290 */ + tx199 = tx11*tx453*tx46; /* rule 291 */ + tx200 = -(tx18*tx23*tx30*tx46); /* rule 292 */ + tx201 = -(tx30*tx4*tx457*tx47); /* rule 293 */ + tx202 = -3*tx10*tx23*tx457*tx77; /* rule 294 */ + tx203 = tx196 + tx197 + tx198 + tx199 + tx200 + tx201 + tx202; /* rule 295 */ + tx204 = -2.*AngleDeviation*kt*tx203*tx462; /* rule 296 */ + tx205 = AngleDeviation*kt*tx123*tx36*tx84; /* rule 297 */ + tx206 = 2.*kt*tx36*tx51*tx85; /* rule 298 */ + ohx1x2 = tx204 + tx205 + tx206; /* rule 299 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tx656 = tx454*tzz945; /* rule 364 */ - tx657 = tx454*tzz940; /* rule 365 */ - tzz990 = tx453*tx456; /* rule 366 */ - tx658 = tzz935*tzz990; /* rule 367 */ - tx659 = tx504*tzz960; /* rule 368 */ - tx660 = tzz957*tzz991; /* rule 369 */ - tzz1004 = tx657 + tx660; /* rule 370 */ - tx661 = tx656 + tx658 + tx659 + tzz1004; /* rule 371 */ - tzz962 = tx508*tzz920; /* rule 372 */ - tx662 = tx484*tzz962; /* rule 373 */ - tx663 = tx484*tzz958; /* rule 374 */ - tx664 = tx661*tzz951; /* rule 375 */ - ohx1y2 = tx662 + tx663 + tx664; /* rule 376 */ + tx207 = -(tx30*tx4*tx457*tx55); /* rule 301 */ + tx208 = tx30*tx457*tx5*tx6; /* rule 302 */ + tx209 = -(tx23*tx30*tx4*tx46*tx7); /* rule 303 */ + tx210 = tx453*tx46*tx5*tx7; /* rule 304 */ + tx211 = -3*tx23*tx4*tx457*tx6*tx77; /* rule 305 */ + tx212 = tx207 + tx208 + tx209 + tx210 + tx211; /* rule 306 */ + tx213 = -2.*AngleDeviation*kt*tx212*tx462; /* rule 307 */ + tx214 = AngleDeviation*kt*tx136*tx36*tx84; /* rule 308 */ + tx215 = 2.*kt*tx36*tx59*tx85; /* rule 309 */ + ohx1y2 = tx213 + tx214 + tx215; /* rule 310 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - tx665 = tx454*tzz939; /* rule 378 */ - tx666 = tx454*tzz934; /* rule 379 */ - tzz982 = tx458*tzz935; /* rule 380 */ - tx667 = tx453*tzz982; /* rule 381 */ - tx668 = tx512*tzz960; /* rule 382 */ - tzz984 = tx457*tzz957; /* rule 383 */ - tx669 = tx453*tzz984; /* rule 384 */ - tzz1003 = tx666 + tx669; /* rule 385 */ - tx670 = tx665 + tx667 + tx668 + tzz1003; /* rule 386 */ - tzz959 = tx516*tzz920; /* rule 387 */ - tx671 = tx484*tzz959; /* rule 388 */ - tx672 = tx484*tzz947; /* rule 389 */ - tx673 = tx670*tzz951; /* rule 390 */ - ohx1z2 = tx671 + tx672 + tx673; /* rule 391 */ + tx216 = -(tx30*tx4*tx457*tx63); /* rule 312 */ + tx217 = tx30*tx457*tx5*tx8; /* rule 313 */ + tx218 = -3*tx23*tx4*tx457*tx77*tx8; /* rule 314 */ + tx219 = -(tx23*tx30*tx4*tx46*tx9); /* rule 315 */ + tx220 = tx453*tx46*tx5*tx9; /* rule 316 */ + tx221 = tx216 + tx217 + tx218 + tx219 + tx220; /* rule 317 */ + tx222 = -2.*AngleDeviation*kt*tx221*tx462; /* rule 318 */ + tx223 = AngleDeviation*kt*tx149*tx36*tx84; /* rule 319 */ + tx224 = 2.*kt*tx36*tx67*tx85; /* rule 320 */ + ohx1z2 = tx222 + tx223 + tx224; /* rule 321 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - tx674 = tzz936; /* rule 393 */ - tx675 = tx459*tzz923; /* rule 394 */ - tx676 = tx465*tzz924; /* rule 395 */ - tx677 = -tx648; /* rule 396 */ - tx678 = tx674 + tx675 + tx676 + tx677; /* rule 397 */ - tzz949 = tx519*tzz920; /* rule 398 */ - tx679 = tx484*tzz949; /* rule 399 */ - tx680 = tx484*tzz941; /* rule 400 */ - tx681 = tx678*tzz951; /* rule 401 */ - ohx1x3 = tx679 + tx680 + tx681; /* rule 402 */ + tx225 = -tx199; /* rule 323 */ + tx226 = tx453*tx457; /* rule 324 */ + tx227 = -(tx10*tx30*tx457); /* rule 325 */ + tx228 = tx18*tx23*tx30*tx46; /* rule 326 */ + tx229 = tx225 + tx226 + tx227 + tx228; /* rule 327 */ + tx230 = -2.*AngleDeviation*kt*tx229*tx462; /* rule 328 */ + tx231 = AngleDeviation*kt*tx159*tx36*tx84; /* rule 329 */ + tx232 = 2.*kt*tx36*tx70*tx85; /* rule 330 */ + ohx1x3 = tx230 + tx231 + tx232; /* rule 331 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 0, ohx1x3); - tx682 = tx453*tzz952; /* rule 404 */ - tx683 = tzz924*tzz990; /* rule 405 */ - tx684 = -tx657; /* rule 406 */ - tzz1002 = tx682 + tx684; /* rule 407 */ - tx685 = tx683 + tzz1002; /* rule 408 */ - tzz942 = tx522*tzz920; /* rule 409 */ - tx686 = tx484*tzz942; /* rule 410 */ - tx687 = tx484*tzz937; /* rule 411 */ - tx688 = tx685*tzz951; /* rule 412 */ - ohx1y3 = tx686 + tx687 + tx688; /* rule 413 */ + tx233 = -tx210; /* rule 333 */ + tx234 = -(tx30*tx4*tx457*tx6); /* rule 334 */ + tx235 = tx23*tx30*tx4*tx46*tx7; /* rule 335 */ + tx236 = tx233 + tx234 + tx235; /* rule 336 */ + tx237 = -2.*AngleDeviation*kt*tx236*tx462; /* rule 337 */ + tx238 = AngleDeviation*kt*tx168*tx36*tx84; /* rule 338 */ + tx239 = 2.*kt*tx36*tx73*tx85; /* rule 339 */ + ohx1y3 = tx237 + tx238 + tx239; /* rule 340 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 1, ohx1y3); - tx689 = tx453*tzz944; /* rule 415 */ - tzz983 = tx458*tzz924; /* rule 416 */ - tx690 = tx453*tzz983; /* rule 417 */ - tx691 = -tx666; /* rule 418 */ - tzz1001 = tx689 + tx691; /* rule 419 */ - tx692 = tx690 + tzz1001; /* rule 420 */ - tzz938 = tx525*tzz920; /* rule 421 */ - tx693 = tx484*tzz938; /* rule 422 */ - tx694 = tx484*tzz930; /* rule 423 */ - tx695 = tx692*tzz951; /* rule 424 */ - ohx1z3 = tx693 + tx694 + tx695; /* rule 425 */ + tx240 = -tx220; /* rule 342 */ + tx241 = -(tx30*tx4*tx457*tx8); /* rule 343 */ + tx242 = tx23*tx30*tx4*tx46*tx9; /* rule 344 */ + tx243 = tx240 + tx241 + tx242; /* rule 345 */ + tx244 = -2.*AngleDeviation*kt*tx243*tx462; /* rule 346 */ + tx245 = AngleDeviation*kt*tx177*tx36*tx84; /* rule 347 */ + tx246 = 2.*kt*tx36*tx76*tx85; /* rule 348 */ + ohx1z3 = tx244 + tx245 + tx246; /* rule 349 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 2, ohx1z3); - tx696 = tx456*tzz944; /* rule 427 */ - tx697 = tx458*tzz952; /* rule 428 */ - tx698 = tx455*tzz985; /* rule 429 */ - tx699 = tx696 + tx697 + tx698; /* rule 430 */ - tx700 = tx488*tzz979; /* rule 431 */ - tx701 = tx488*tzz963; /* rule 432 */ - tx702 = tx699*tzz951; /* rule 433 */ - ohy1z1 = tx700 + tx701 + tx702; /* rule 434 */ + tx247 = -(tx30*tx457*tx7*tx8); /* rule 351 */ + tx248 = 3*tx23*tx457*tx6*tx77*tx8; /* rule 352 */ + tx249 = -(tx30*tx457*tx6*tx9); /* rule 353 */ + tx250 = tx247 + tx248 + tx249; /* rule 354 */ + tx251 = -2.*AngleDeviation*kt*tx250*tx462; /* rule 355 */ + tx252 = AngleDeviation*kt*tx106*tx39*tx84; /* rule 356 */ + tx253 = 2.*kt*tx39*tx42*tx85; /* rule 357 */ + ohy1z1 = tx251 + tx252 + tx253; /* rule 358 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - tx703 = tx456*tzz953; /* rule 436 */ - tzz989 = tx454*tx455; /* rule 437 */ - tx704 = tzz935*tzz989; /* rule 438 */ - tx705 = tx496*tzz952; /* rule 439 */ - tx706 = tx703 + tx704 + tx705 + tzz1004; /* rule 440 */ - tx707 = tx488*tzz964; /* rule 441 */ - tx708 = tx488*tzz961; /* rule 442 */ - tx709 = tx706*tzz951; /* rule 443 */ - ohy1x2 = tx707 + tx708 + tx709; /* rule 444 */ + tx254 = -(tx30*tx457*tx47*tx6); /* rule 360 */ + tx255 = -(tx23*tx30*tx46*tx5*tx6); /* rule 361 */ + tx256 = tx30*tx4*tx457*tx7; /* rule 362 */ + tx257 = tx210 + tx211 + tx254 + tx255 + tx256; /* rule 363 */ + tx258 = -2.*AngleDeviation*kt*tx257*tx462; /* rule 364 */ + tx259 = AngleDeviation*kt*tx123*tx39*tx84; /* rule 365 */ + tx260 = 2.*kt*tx39*tx51*tx85; /* rule 366 */ + ohy1x2 = tx258 + tx259 + tx260; /* rule 367 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx710 = tx466*tzz917; /* rule 446 */ - tx711 = tx462*tzz921; /* rule 447 */ - tx712 = tx466*tzz935; /* rule 448 */ - tx713 = tx504*tzz952; /* rule 449 */ - tx714 = tx461*tzz957; /* rule 450 */ - tx715 = tx710 + tx711 + tx712 + tx713 + tx714 + tzz993; /* rule 451 */ - tx716 = tx488*tzz962; /* rule 452 */ - tx717 = tx488*tzz958; /* rule 453 */ - tx718 = tx715*tzz951; /* rule 454 */ - ohy1y2 = tx716 + tx717 + tx718; /* rule 455 */ + tx261 = tx19*tx30*tx457; /* rule 369 */ + tx262 = tx13*tx453*tx46; /* rule 370 */ + tx263 = -(tx19*tx23*tx30*tx46); /* rule 371 */ + tx264 = -(tx30*tx457*tx55*tx6); /* rule 372 */ + tx265 = -3*tx12*tx23*tx457*tx77; /* rule 373 */ + tx266 = tx196 + tx198 + tx261 + tx262 + tx263 + tx264 + tx265; /* rule 374 */ + tx267 = -2.*AngleDeviation*kt*tx266*tx462; /* rule 375 */ + tx268 = AngleDeviation*kt*tx136*tx39*tx84; /* rule 376 */ + tx269 = 2.*kt*tx39*tx59*tx85; /* rule 377 */ + ohy1y2 = tx267 + tx268 + tx269; /* rule 378 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - tx719 = tx456*tzz939; /* rule 457 */ - tx720 = tx456*tzz934; /* rule 458 */ - tx721 = tx455*tzz982; /* rule 459 */ - tx722 = tx512*tzz952; /* rule 460 */ - tx723 = tx455*tzz984; /* rule 461 */ - tzz1000 = tx720 + tx723; /* rule 462 */ - tx724 = tx719 + tx721 + tx722 + tzz1000; /* rule 463 */ - tx725 = tx488*tzz959; /* rule 464 */ - tx726 = tx488*tzz947; /* rule 465 */ - tx727 = tx724*tzz951; /* rule 466 */ - ohy1z2 = tx725 + tx726 + tx727; /* rule 467 */ + tx270 = -(tx30*tx457*tx6*tx63); /* rule 380 */ + tx271 = tx30*tx457*tx7*tx8; /* rule 381 */ + tx272 = -3*tx23*tx457*tx6*tx77*tx8; /* rule 382 */ + tx273 = -(tx23*tx30*tx46*tx6*tx9); /* rule 383 */ + tx274 = tx453*tx46*tx7*tx9; /* rule 384 */ + tx275 = tx270 + tx271 + tx272 + tx273 + tx274; /* rule 385 */ + tx276 = -2.*AngleDeviation*kt*tx275*tx462; /* rule 386 */ + tx277 = AngleDeviation*kt*tx149*tx39*tx84; /* rule 387 */ + tx278 = 2.*kt*tx39*tx67*tx85; /* rule 388 */ + ohy1z2 = tx276 + tx277 + tx278; /* rule 389 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - tx728 = tzz924*tzz989; /* rule 469 */ - tx729 = tx728 + tzz1002; /* rule 470 */ - tx730 = tx488*tzz949; /* rule 471 */ - tx731 = tx488*tzz941; /* rule 472 */ - tx732 = tx729*tzz951; /* rule 473 */ - ohy1x3 = tx730 + tx731 + tx732; /* rule 474 */ + tx279 = tx23*tx30*tx46*tx5*tx6; /* rule 391 */ + tx280 = tx233 + tx234 + tx279; /* rule 392 */ + tx281 = -2.*AngleDeviation*kt*tx280*tx462; /* rule 393 */ + tx282 = AngleDeviation*kt*tx159*tx39*tx84; /* rule 394 */ + tx283 = 2.*kt*tx39*tx70*tx85; /* rule 395 */ + ohy1x3 = tx281 + tx282 + tx283; /* rule 396 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 0, ohy1x3); - tx733 = tx461*tzz923; /* rule 476 */ - tx734 = tx466*tzz924; /* rule 477 */ - tx735 = -tx711; /* rule 478 */ - tx736 = tx674 + tx733 + tx734 + tx735; /* rule 479 */ - tx737 = tx488*tzz942; /* rule 480 */ - tx738 = tx488*tzz937; /* rule 481 */ - tx739 = tx736*tzz951; /* rule 482 */ - ohy1y3 = tx737 + tx738 + tx739; /* rule 483 */ + tx284 = -tx262; /* rule 398 */ + tx285 = -(tx12*tx30*tx457); /* rule 399 */ + tx286 = tx19*tx23*tx30*tx46; /* rule 400 */ + tx287 = tx226 + tx284 + tx285 + tx286; /* rule 401 */ + tx288 = -2.*AngleDeviation*kt*tx287*tx462; /* rule 402 */ + tx289 = AngleDeviation*kt*tx168*tx39*tx84; /* rule 403 */ + tx290 = 2.*kt*tx39*tx73*tx85; /* rule 404 */ + ohy1y3 = tx288 + tx289 + tx290; /* rule 405 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 1, ohy1y3); - tx740 = tx455*tzz944; /* rule 485 */ - tx741 = tx455*tzz983; /* rule 486 */ - tx742 = -tx720; /* rule 487 */ - tzz999 = tx740 + tx742; /* rule 488 */ - tx743 = tx741 + tzz999; /* rule 489 */ - tx744 = tx488*tzz938; /* rule 490 */ - tx745 = tx488*tzz930; /* rule 491 */ - tx746 = tx743*tzz951; /* rule 492 */ - ohy1z3 = tx744 + tx745 + tx746; /* rule 493 */ + tx291 = -tx274; /* rule 407 */ + tx292 = -(tx30*tx457*tx6*tx8); /* rule 408 */ + tx293 = tx23*tx30*tx46*tx6*tx9; /* rule 409 */ + tx294 = tx291 + tx292 + tx293; /* rule 410 */ + tx295 = -2.*AngleDeviation*kt*tx294*tx462; /* rule 411 */ + tx296 = AngleDeviation*kt*tx177*tx39*tx84; /* rule 412 */ + tx297 = 2.*kt*tx39*tx76*tx85; /* rule 413 */ + ohy1z3 = tx295 + tx296 + tx297; /* rule 414 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 2, ohy1z3); - tx747 = tx458*tzz953; /* rule 495 */ - tzz986 = tx457*tzz935; /* rule 496 */ - tx748 = tx454*tzz986; /* rule 497 */ - tx749 = tx496*tzz944; /* rule 498 */ - tx750 = tx747 + tx748 + tx749 + tzz1003; /* rule 499 */ - tx751 = tx491*tzz964; /* rule 500 */ - tx752 = tx491*tzz961; /* rule 501 */ - tx753 = tx750*tzz951; /* rule 502 */ - ohz1x2 = tx751 + tx752 + tx753; /* rule 503 */ + tx298 = -(tx30*tx457*tx47*tx8); /* rule 416 */ + tx299 = -(tx23*tx30*tx46*tx5*tx8); /* rule 417 */ + tx300 = tx30*tx4*tx457*tx9; /* rule 418 */ + tx301 = tx218 + tx220 + tx298 + tx299 + tx300; /* rule 419 */ + tx302 = -2.*AngleDeviation*kt*tx301*tx462; /* rule 420 */ + tx303 = AngleDeviation*kt*tx123*tx42*tx84; /* rule 421 */ + tx304 = 2.*kt*tx42*tx51*tx85; /* rule 422 */ + ohz1x2 = tx302 + tx303 + tx304; /* rule 423 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - tx754 = tx458*tzz945; /* rule 505 */ - tx755 = tx456*tzz986; /* rule 506 */ - tx756 = tx504*tzz944; /* rule 507 */ - tx757 = tx754 + tx755 + tx756 + tzz1000; /* rule 508 */ - tx758 = tx491*tzz962; /* rule 509 */ - tx759 = tx491*tzz958; /* rule 510 */ - tx760 = tx757*tzz951; /* rule 511 */ - ohz1y2 = tx758 + tx759 + tx760; /* rule 512 */ + tx305 = -(tx30*tx457*tx55*tx8); /* rule 425 */ + tx306 = -(tx23*tx30*tx46*tx7*tx8); /* rule 426 */ + tx307 = tx30*tx457*tx6*tx9; /* rule 427 */ + tx308 = tx272 + tx274 + tx305 + tx306 + tx307; /* rule 428 */ + tx309 = -2.*AngleDeviation*kt*tx308*tx462; /* rule 429 */ + tx310 = AngleDeviation*kt*tx136*tx42*tx84; /* rule 430 */ + tx311 = 2.*kt*tx42*tx59*tx85; /* rule 431 */ + ohz1y2 = tx309 + tx310 + tx311; /* rule 432 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx761 = tx467*tzz917; /* rule 514 */ - tx762 = tx464*tzz921; /* rule 515 */ - tx763 = tx467*tzz935; /* rule 516 */ - tx764 = tx512*tzz944; /* rule 517 */ - tx765 = tx463*tzz957; /* rule 518 */ - tx766 = tx761 + tx762 + tx763 + tx764 + tx765 + tzz993; /* rule 519 */ - tx767 = tx491*tzz959; /* rule 520 */ - tx768 = tx491*tzz947; /* rule 521 */ - tx769 = tx766*tzz951; /* rule 522 */ - ohz1z2 = tx767 + tx768 + tx769; /* rule 523 */ + tx312 = tx20*tx30*tx457; /* rule 434 */ + tx313 = tx15*tx453*tx46; /* rule 435 */ + tx314 = -(tx20*tx23*tx30*tx46); /* rule 436 */ + tx315 = -3*tx14*tx23*tx457*tx77; /* rule 437 */ + tx316 = -(tx30*tx457*tx63*tx8); /* rule 438 */ + tx317 = tx196 + tx198 + tx312 + tx313 + tx314 + tx315 + tx316; /* rule 439 */ + tx318 = -2.*AngleDeviation*kt*tx317*tx462; /* rule 440 */ + tx319 = AngleDeviation*kt*tx149*tx42*tx84; /* rule 441 */ + tx320 = 2.*kt*tx42*tx67*tx85; /* rule 442 */ + ohz1z2 = tx318 + tx319 + tx320; /* rule 443 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - tzz987 = tx457*tzz924; /* rule 525 */ - tx770 = tx454*tzz987; /* rule 526 */ - tx771 = tx770 + tzz1001; /* rule 527 */ - tx772 = tx491*tzz949; /* rule 528 */ - tx773 = tx491*tzz941; /* rule 529 */ - tx774 = tx771*tzz951; /* rule 530 */ - ohz1x3 = tx772 + tx773 + tx774; /* rule 531 */ + tx321 = tx23*tx30*tx46*tx5*tx8; /* rule 445 */ + tx322 = tx240 + tx241 + tx321; /* rule 446 */ + tx323 = -2.*AngleDeviation*kt*tx322*tx462; /* rule 447 */ + tx324 = AngleDeviation*kt*tx159*tx42*tx84; /* rule 448 */ + tx325 = 2.*kt*tx42*tx70*tx85; /* rule 449 */ + ohz1x3 = tx323 + tx324 + tx325; /* rule 450 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 0, ohz1x3); - tx775 = tx456*tzz987; /* rule 533 */ - tx776 = tx775 + tzz999; /* rule 534 */ - tx777 = tx491*tzz942; /* rule 535 */ - tx778 = tx491*tzz937; /* rule 536 */ - tx779 = tx776*tzz951; /* rule 537 */ - ohz1y3 = tx777 + tx778 + tx779; /* rule 538 */ + tx326 = tx23*tx30*tx46*tx7*tx8; /* rule 452 */ + tx327 = tx291 + tx292 + tx326; /* rule 453 */ + tx328 = -2.*AngleDeviation*kt*tx327*tx462; /* rule 454 */ + tx329 = AngleDeviation*kt*tx168*tx42*tx84; /* rule 455 */ + tx330 = 2.*kt*tx42*tx73*tx85; /* rule 456 */ + ohz1y3 = tx328 + tx329 + tx330; /* rule 457 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 1, ohz1y3); - tx780 = tx463*tzz923; /* rule 540 */ - tx781 = tx467*tzz924; /* rule 541 */ - tx782 = -tx762; /* rule 542 */ - tx783 = tx674 + tx780 + tx781 + tx782; /* rule 543 */ - tx784 = tx491*tzz938; /* rule 544 */ - tx785 = tx491*tzz930; /* rule 545 */ - tx786 = tx783*tzz951; /* rule 546 */ - ohz1z3 = tx784 + tx785 + tx786; /* rule 547 */ + tx331 = -(tx14*tx30*tx457); /* rule 459 */ + tx332 = -tx313; /* rule 460 */ + tx333 = tx20*tx23*tx30*tx46; /* rule 461 */ + tx334 = tx226 + tx331 + tx332 + tx333; /* rule 462 */ + tx335 = -2.*AngleDeviation*kt*tx334*tx462; /* rule 463 */ + tx336 = AngleDeviation*kt*tx177*tx42*tx84; /* rule 464 */ + tx337 = 2.*kt*tx42*tx76*tx85; /* rule 465 */ + ohz1z3 = tx335 + tx336 + tx337; /* rule 466 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 2, ohz1z3); - tx787 = tx496*tzz945; /* rule 549 */ - tx788 = tx496*tzz940; /* rule 550 */ - tx789 = tx504*tzz953; /* rule 551 */ - tx790 = tx504*tzz946; /* rule 552 */ - tzz988 = tx454*tx456; /* rule 553 */ - tx791 = tzz954*tzz988; /* rule 554 */ - tx792 = tx633 + tx683 + tx728 + tx787 + tx788 + tx789 + tx790 + tx791; /* rule 555 */ - tx793 = tx500*tzz962; /* rule 556 */ - tx794 = tx500*tzz958; /* rule 557 */ - tx795 = tx792*tzz951; /* rule 558 */ - ohx2y2 = tx793 + tx794 + tx795; /* rule 559 */ + tx338 = tx30*tx4*tx457*tx55; /* rule 468 */ + tx339 = tx453*tx46*tx5*tx55; /* rule 469 */ + tx340 = tx30*tx457*tx47*tx6; /* rule 470 */ + tx341 = tx453*tx46*tx47*tx7; /* rule 471 */ + tx342 = 3*tx112*tx23*tx453*tx5*tx7; /* rule 472 */ + tx343 = tx184 + tx235 + tx279 + tx338 + tx339 + tx340 + tx341 + tx342; /* rule 473 */ + tx344 = -2.*AngleDeviation*kt*tx343*tx462; /* rule 474 */ + tx345 = AngleDeviation*kt*tx136*tx51*tx84; /* rule 475 */ + tx346 = 2.*kt*tx51*tx59*tx85; /* rule 476 */ + ohx2y2 = tx344 + tx345 + tx346; /* rule 477 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - tx796 = tx496*tzz939; /* rule 561 */ - tx797 = tx496*tzz934; /* rule 562 */ - tx798 = tx512*tzz953; /* rule 563 */ - tx799 = tx512*tzz946; /* rule 564 */ - tzz981 = tx458*tzz954; /* rule 565 */ - tx800 = tx454*tzz981; /* rule 566 */ - tx801 = tx640 + tx690 + tx770 + tx796 + tx797 + tx798 + tx799 + tx800; /* rule 567 */ - tx802 = tx500*tzz959; /* rule 568 */ - tx803 = tx500*tzz947; /* rule 569 */ - tx804 = tx801*tzz951; /* rule 570 */ - ohx2z2 = tx802 + tx803 + tx804; /* rule 571 */ + tx347 = tx30*tx4*tx457*tx63; /* rule 479 */ + tx348 = tx453*tx46*tx5*tx63; /* rule 480 */ + tx349 = tx30*tx457*tx47*tx8; /* rule 481 */ + tx350 = tx453*tx46*tx47*tx9; /* rule 482 */ + tx351 = 3*tx112*tx23*tx453*tx5*tx9; /* rule 483 */ + tx352 = tx190 + tx242 + tx321 + tx347 + tx348 + tx349 + tx350 + tx351; /* rule 484 */ + tx353 = -2.*AngleDeviation*kt*tx352*tx462; /* rule 485 */ + tx354 = AngleDeviation*kt*tx149*tx51*tx84; /* rule 486 */ + tx355 = 2.*kt*tx51*tx67*tx85; /* rule 487 */ + ohx2z2 = tx353 + tx354 + tx355; /* rule 488 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - tx805 = tx459*tzz917; /* rule 573 */ - tx806 = tx465*tzz921; /* rule 574 */ - tx807 = tx470*tzz921; /* rule 575 */ - tx808 = -tzz978; /* rule 576 */ - tzz956 = -3*tzz928; /* rule 577 */ - tx809 = tx460*tzz956; /* rule 578 */ - tzz992 = tx645 + tx807; /* rule 579 */ - tx810 = tx649 + tx805 + tx806 + tx808 + tx809 + tzz992; /* rule 580 */ - tx811 = tx500*tzz949; /* rule 581 */ - tx812 = tx500*tzz941; /* rule 582 */ - tx813 = tx810*tzz951; /* rule 583 */ - ohx2x3 = tx811 + tx812 + tx813; /* rule 584 */ + tx356 = -3*tx11*tx112*tx23*tx453; /* rule 490 */ + tx357 = tx10*tx30*tx457; /* rule 491 */ + tx358 = tx18*tx453*tx46; /* rule 492 */ + tx359 = tx23*tx453*tx46; /* rule 493 */ + tx360 = -(tx453*tx46*tx47*tx5); /* rule 494 */ + tx361 = tx196 + tx200 + tx356 + tx357 + tx358 + tx359 + tx360; /* rule 495 */ + tx362 = -2.*AngleDeviation*kt*tx361*tx462; /* rule 496 */ + tx363 = AngleDeviation*kt*tx159*tx51*tx84; /* rule 497 */ + tx364 = 2.*kt*tx51*tx70*tx85; /* rule 498 */ + ohx2x3 = tx362 + tx363 + tx364; /* rule 499 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 0, ohx2x3); - tx814 = tx453*tzz945; /* rule 586 */ - tx815 = tx455*tzz946; /* rule 587 */ - tx816 = tzz956*tzz988; /* rule 588 */ - tx817 = -tx788; /* rule 589 */ - tzz998 = tx814 + tx816; /* rule 590 */ - tx818 = tx658 + tx815 + tx817 + tzz998; /* rule 591 */ - tx819 = tx500*tzz942; /* rule 592 */ - tx820 = tx500*tzz937; /* rule 593 */ - tx821 = tx818*tzz951; /* rule 594 */ - ohx2y3 = tx819 + tx820 + tx821; /* rule 595 */ + tx365 = -tx341; /* rule 501 */ + tx366 = tx30*tx4*tx457*tx6; /* rule 502 */ + tx367 = tx453*tx46*tx5*tx6; /* rule 503 */ + tx368 = -3*tx112*tx23*tx453*tx5*tx7; /* rule 504 */ + tx369 = tx209 + tx365 + tx366 + tx367 + tx368; /* rule 505 */ + tx370 = -2.*AngleDeviation*kt*tx369*tx462; /* rule 506 */ + tx371 = AngleDeviation*kt*tx168*tx51*tx84; /* rule 507 */ + tx372 = 2.*kt*tx51*tx73*tx85; /* rule 508 */ + ohx2y3 = tx370 + tx371 + tx372; /* rule 509 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 1, ohx2y3); - tx822 = tx453*tzz939; /* rule 597 */ - tx823 = tx457*tzz946; /* rule 598 */ - tzz980 = tx458*tzz956; /* rule 599 */ - tx824 = tx454*tzz980; /* rule 600 */ - tx825 = -tx797; /* rule 601 */ - tzz997 = tx822 + tx824; /* rule 602 */ - tx826 = tx667 + tx823 + tx825 + tzz997; /* rule 603 */ - tx827 = tx500*tzz938; /* rule 604 */ - tx828 = tx500*tzz930; /* rule 605 */ - tx829 = tx826*tzz951; /* rule 606 */ - ohx2z3 = tx827 + tx828 + tx829; /* rule 607 */ + tx373 = -tx350; /* rule 511 */ + tx374 = tx30*tx4*tx457*tx8; /* rule 512 */ + tx375 = tx453*tx46*tx5*tx8; /* rule 513 */ + tx376 = -3*tx112*tx23*tx453*tx5*tx9; /* rule 514 */ + tx377 = tx219 + tx373 + tx374 + tx375 + tx376; /* rule 515 */ + tx378 = -2.*AngleDeviation*kt*tx377*tx462; /* rule 516 */ + tx379 = AngleDeviation*kt*tx177*tx51*tx84; /* rule 517 */ + tx380 = 2.*kt*tx51*tx76*tx85; /* rule 518 */ + ohx2z3 = tx378 + tx379 + tx380; /* rule 519 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 2, ohx2z3); - tx830 = tx504*tzz939; /* rule 609 */ - tx831 = tx504*tzz934; /* rule 610 */ - tx832 = tx512*tzz945; /* rule 611 */ - tx833 = tx512*tzz940; /* rule 612 */ - tx834 = tx456*tzz981; /* rule 613 */ - tx835 = tx698 + tx741 + tx775 + tx830 + tx831 + tx832 + tx833 + tx834; /* rule 614 */ - tx836 = tx508*tzz959; /* rule 615 */ - tx837 = tx508*tzz947; /* rule 616 */ - tx838 = tx835*tzz951; /* rule 617 */ - ohy2z2 = tx836 + tx837 + tx838; /* rule 618 */ + tx381 = tx30*tx457*tx6*tx63; /* rule 521 */ + tx382 = tx453*tx46*tx63*tx7; /* rule 522 */ + tx383 = tx30*tx457*tx55*tx8; /* rule 523 */ + tx384 = tx453*tx46*tx55*tx9; /* rule 524 */ + tx385 = 3*tx112*tx23*tx453*tx7*tx9; /* rule 525 */ + tx386 = tx248 + tx293 + tx326 + tx381 + tx382 + tx383 + tx384 + tx385; /* rule 526 */ + tx387 = -2.*AngleDeviation*kt*tx386*tx462; /* rule 527 */ + tx388 = AngleDeviation*kt*tx149*tx59*tx84; /* rule 528 */ + tx389 = 2.*kt*tx59*tx67*tx85; /* rule 529 */ + ohy2z2 = tx387 + tx388 + tx389; /* rule 530 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); - tx839 = tx453*tzz940; /* rule 620 */ - tx840 = -tx790; /* rule 621 */ - tx841 = tx704 + tx839 + tx840 + tzz998; /* rule 622 */ - tx842 = tx508*tzz949; /* rule 623 */ - tx843 = tx508*tzz941; /* rule 624 */ - tx844 = tx841*tzz951; /* rule 625 */ - ohy2x3 = tx842 + tx843 + tx844; /* rule 626 */ + tx390 = -tx339; /* rule 532 */ + tx391 = tx4*tx453*tx46*tx7; /* rule 533 */ + tx392 = tx255 + tx366 + tx368 + tx390 + tx391; /* rule 534 */ + tx393 = -2.*AngleDeviation*kt*tx392*tx462; /* rule 535 */ + tx394 = AngleDeviation*kt*tx159*tx59*tx84; /* rule 536 */ + tx395 = 2.*kt*tx59*tx70*tx85; /* rule 537 */ + ohy2x3 = tx393 + tx394 + tx395; /* rule 538 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 0, ohy2x3); - tx845 = tx461*tzz917; /* rule 628 */ - tx846 = tx466*tzz921; /* rule 629 */ - tx847 = -tzz977; /* rule 630 */ - tx848 = tx462*tzz956; /* rule 631 */ - tx849 = tx712 + tx845 + tx846 + tx847 + tx848 + tzz992; /* rule 632 */ - tx850 = tx508*tzz942; /* rule 633 */ - tx851 = tx508*tzz937; /* rule 634 */ - tx852 = tx849*tzz951; /* rule 635 */ - ohy2y3 = tx850 + tx851 + tx852; /* rule 636 */ + tx396 = -3*tx112*tx13*tx23*tx453; /* rule 540 */ + tx397 = tx12*tx30*tx457; /* rule 541 */ + tx398 = tx19*tx453*tx46; /* rule 542 */ + tx399 = -(tx453*tx46*tx55*tx7); /* rule 543 */ + tx400 = tx196 + tx263 + tx359 + tx396 + tx397 + tx398 + tx399; /* rule 544 */ + tx401 = -2.*AngleDeviation*kt*tx400*tx462; /* rule 545 */ + tx402 = AngleDeviation*kt*tx168*tx59*tx84; /* rule 546 */ + tx403 = 2.*kt*tx59*tx73*tx85; /* rule 547 */ + ohy2y3 = tx401 + tx402 + tx403; /* rule 548 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 1, ohy2y3); - tx853 = tx455*tzz939; /* rule 638 */ - tx854 = tx457*tzz940; /* rule 639 */ - tx855 = tx456*tzz980; /* rule 640 */ - tx856 = -tx831; /* rule 641 */ - tzz996 = tx853 + tx855; /* rule 642 */ - tx857 = tx721 + tx854 + tx856 + tzz996; /* rule 643 */ - tx858 = tx508*tzz938; /* rule 644 */ - tx859 = tx508*tzz930; /* rule 645 */ - tx860 = tx857*tzz951; /* rule 646 */ - ohy2z3 = tx858 + tx859 + tx860; /* rule 647 */ + tx404 = -tx384; /* rule 550 */ + tx405 = tx30*tx457*tx6*tx8; /* rule 551 */ + tx406 = tx453*tx46*tx7*tx8; /* rule 552 */ + tx407 = -3*tx112*tx23*tx453*tx7*tx9; /* rule 553 */ + tx408 = tx273 + tx404 + tx405 + tx406 + tx407; /* rule 554 */ + tx409 = -2.*AngleDeviation*kt*tx408*tx462; /* rule 555 */ + tx410 = AngleDeviation*kt*tx177*tx59*tx84; /* rule 556 */ + tx411 = 2.*kt*tx59*tx76*tx85; /* rule 557 */ + ohy2z3 = tx409 + tx410 + tx411; /* rule 558 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 2, ohy2z3); - tx861 = tx453*tzz934; /* rule 649 */ - tx862 = -tx799; /* rule 650 */ - tx863 = tx748 + tx861 + tx862 + tzz997; /* rule 651 */ - tx864 = tx516*tzz949; /* rule 652 */ - tx865 = tx516*tzz941; /* rule 653 */ - tx866 = tx863*tzz951; /* rule 654 */ - ohz2x3 = tx864 + tx865 + tx866; /* rule 655 */ + tx412 = -tx348; /* rule 560 */ + tx413 = tx4*tx453*tx46*tx9; /* rule 561 */ + tx414 = tx299 + tx374 + tx376 + tx412 + tx413; /* rule 562 */ + tx415 = -2.*AngleDeviation*kt*tx414*tx462; /* rule 563 */ + tx416 = AngleDeviation*kt*tx159*tx67*tx84; /* rule 564 */ + tx417 = 2.*kt*tx67*tx70*tx85; /* rule 565 */ + ohz2x3 = tx415 + tx416 + tx417; /* rule 566 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 0, ohz2x3); - tx867 = tx455*tzz934; /* rule 657 */ - tx868 = -tx833; /* rule 658 */ - tx869 = tx755 + tx867 + tx868 + tzz996; /* rule 659 */ - tx870 = tx516*tzz942; /* rule 660 */ - tx871 = tx516*tzz937; /* rule 661 */ - tx872 = tx869*tzz951; /* rule 662 */ - ohz2y3 = tx870 + tx871 + tx872; /* rule 663 */ + tx418 = -tx382; /* rule 568 */ + tx419 = tx453*tx46*tx6*tx9; /* rule 569 */ + tx420 = tx306 + tx405 + tx407 + tx418 + tx419; /* rule 570 */ + tx421 = -2.*AngleDeviation*kt*tx420*tx462; /* rule 571 */ + tx422 = AngleDeviation*kt*tx168*tx67*tx84; /* rule 572 */ + tx423 = 2.*kt*tx67*tx73*tx85; /* rule 573 */ + ohz2y3 = tx421 + tx422 + tx423; /* rule 574 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 1, ohz2y3); - tx873 = tx463*tzz917; /* rule 665 */ - tx874 = tx467*tzz921; /* rule 666 */ - tx875 = -tzz976; /* rule 667 */ - tx876 = tx464*tzz956; /* rule 668 */ - tx877 = tx763 + tx873 + tx874 + tx875 + tx876 + tzz992; /* rule 669 */ - tx878 = tx516*tzz938; /* rule 670 */ - tx879 = tx516*tzz930; /* rule 671 */ - tx880 = tx877*tzz951; /* rule 672 */ - ohz2z3 = tx878 + tx879 + tx880; /* rule 673 */ + tx424 = -3*tx112*tx15*tx23*tx453; /* rule 576 */ + tx425 = tx14*tx30*tx457; /* rule 577 */ + tx426 = tx20*tx453*tx46; /* rule 578 */ + tx427 = -(tx453*tx46*tx63*tx9); /* rule 579 */ + tx428 = tx196 + tx314 + tx359 + tx424 + tx425 + tx426 + tx427; /* rule 580 */ + tx429 = -2.*AngleDeviation*kt*tx428*tx462; /* rule 581 */ + tx430 = AngleDeviation*kt*tx177*tx67*tx84; /* rule 582 */ + tx431 = 2.*kt*tx67*tx76*tx85; /* rule 583 */ + ohz2z3 = tx429 + tx430 + tx431; /* rule 584 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 2, ohz2z3); - tx881 = -tx815; /* rule 675 */ - tx882 = -tx839; /* rule 676 */ - tx883 = tx791 + tx881 + tx882; /* rule 677 */ - tx884 = tx519*tzz942; /* rule 678 */ - tx885 = tx519*tzz937; /* rule 679 */ - tx886 = tx883*tzz951; /* rule 680 */ - ohx3y3 = tx884 + tx885 + tx886; /* rule 681 */ + tx432 = -tx367; /* rule 586 */ + tx433 = -tx391; /* rule 587 */ + tx434 = tx342 + tx432 + tx433; /* rule 588 */ + tx435 = -2.*AngleDeviation*kt*tx434*tx462; /* rule 589 */ + tx436 = AngleDeviation*kt*tx168*tx70*tx84; /* rule 590 */ + tx437 = 2.*kt*tx70*tx73*tx85; /* rule 591 */ + ohx3y3 = tx435 + tx436 + tx437; /* rule 592 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 1, ohx3y3); - tx887 = -tx823; /* rule 683 */ - tx888 = -tx861; /* rule 684 */ - tx889 = tx800 + tx887 + tx888; /* rule 685 */ - tx890 = tx519*tzz938; /* rule 686 */ - tx891 = tx519*tzz930; /* rule 687 */ - tx892 = tx889*tzz951; /* rule 688 */ - ohx3z3 = tx890 + tx891 + tx892; /* rule 689 */ + tx438 = -tx375; /* rule 594 */ + tx439 = -tx413; /* rule 595 */ + tx440 = tx351 + tx438 + tx439; /* rule 596 */ + tx441 = -2.*AngleDeviation*kt*tx440*tx462; /* rule 597 */ + tx442 = AngleDeviation*kt*tx177*tx70*tx84; /* rule 598 */ + tx443 = 2.*kt*tx70*tx76*tx85; /* rule 599 */ + ohx3z3 = tx441 + tx442 + tx443; /* rule 600 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 2, ohx3z3); - tx893 = -tx854; /* rule 691 */ - tx894 = -tx867; /* rule 692 */ - tx895 = tx834 + tx893 + tx894; /* rule 693 */ - tx896 = tx522*tzz938; /* rule 694 */ - tx897 = tx522*tzz930; /* rule 695 */ - tx898 = tx895*tzz951; /* rule 696 */ - ohy3z3 = tx896 + tx897 + tx898; /* rule 697 */ + tx444 = -tx406; /* rule 602 */ + tx445 = -tx419; /* rule 603 */ + tx446 = tx385 + tx444 + tx445; /* rule 604 */ + tx447 = -2.*AngleDeviation*kt*tx446*tx462; /* rule 605 */ + tx448 = AngleDeviation*kt*tx177*tx73*tx84; /* rule 606 */ + tx449 = 2.*kt*tx73*tx76*tx85; /* rule 607 */ + ohy3z3 = tx447 + tx448 + tx449; /* rule 608 */ ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 2, ohy3z3); } /*if calcOffDiagonalHessian */ #endif /* ANGLE_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -728,3 +614,4 @@ This is an open source license for the CANDO software from Temple University, bu #endif /* ANGLE_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* ANGLE_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_Angle_termDeclares.cc b/include/cando/chem/energy_functions/_Angle_termDeclares.cc index cf3843a3..e99c66a1 100644 --- a/include/cando/chem/energy_functions/_Angle_termDeclares.cc +++ b/include/cando/chem/energy_functions/_Angle_termDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _Angle_termDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ #if USE_EXPLICIT_DECLARES // declare variables DECLARE_FLOAT(AngleDeviation); @@ -91,6 +66,396 @@ DECLARE_FLOAT(ohz1z3); DECLARE_FLOAT(ohz2x3); DECLARE_FLOAT(ohz2y3); DECLARE_FLOAT(ohz2z3); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx100); +DECLARE_FLOAT(tx101); +DECLARE_FLOAT(tx102); +DECLARE_FLOAT(tx103); +DECLARE_FLOAT(tx104); +DECLARE_FLOAT(tx105); +DECLARE_FLOAT(tx106); +DECLARE_FLOAT(tx107); +DECLARE_FLOAT(tx108); +DECLARE_FLOAT(tx109); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx110); +DECLARE_FLOAT(tx111); +DECLARE_FLOAT(tx112); +DECLARE_FLOAT(tx113); +DECLARE_FLOAT(tx114); +DECLARE_FLOAT(tx115); +DECLARE_FLOAT(tx116); +DECLARE_FLOAT(tx117); +DECLARE_FLOAT(tx118); +DECLARE_FLOAT(tx119); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx120); +DECLARE_FLOAT(tx121); +DECLARE_FLOAT(tx122); +DECLARE_FLOAT(tx123); +DECLARE_FLOAT(tx124); +DECLARE_FLOAT(tx125); +DECLARE_FLOAT(tx126); +DECLARE_FLOAT(tx127); +DECLARE_FLOAT(tx128); +DECLARE_FLOAT(tx129); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx130); +DECLARE_FLOAT(tx131); +DECLARE_FLOAT(tx132); +DECLARE_FLOAT(tx133); +DECLARE_FLOAT(tx134); +DECLARE_FLOAT(tx135); +DECLARE_FLOAT(tx136); +DECLARE_FLOAT(tx137); +DECLARE_FLOAT(tx138); +DECLARE_FLOAT(tx139); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx140); +DECLARE_FLOAT(tx141); +DECLARE_FLOAT(tx142); +DECLARE_FLOAT(tx143); +DECLARE_FLOAT(tx144); +DECLARE_FLOAT(tx145); +DECLARE_FLOAT(tx146); +DECLARE_FLOAT(tx147); +DECLARE_FLOAT(tx148); +DECLARE_FLOAT(tx149); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx150); +DECLARE_FLOAT(tx151); +DECLARE_FLOAT(tx152); +DECLARE_FLOAT(tx153); +DECLARE_FLOAT(tx154); +DECLARE_FLOAT(tx155); +DECLARE_FLOAT(tx156); +DECLARE_FLOAT(tx157); +DECLARE_FLOAT(tx158); +DECLARE_FLOAT(tx159); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx160); +DECLARE_FLOAT(tx161); +DECLARE_FLOAT(tx162); +DECLARE_FLOAT(tx163); +DECLARE_FLOAT(tx164); +DECLARE_FLOAT(tx165); +DECLARE_FLOAT(tx166); +DECLARE_FLOAT(tx167); +DECLARE_FLOAT(tx168); +DECLARE_FLOAT(tx169); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx170); +DECLARE_FLOAT(tx171); +DECLARE_FLOAT(tx172); +DECLARE_FLOAT(tx173); +DECLARE_FLOAT(tx174); +DECLARE_FLOAT(tx175); +DECLARE_FLOAT(tx176); +DECLARE_FLOAT(tx177); +DECLARE_FLOAT(tx178); +DECLARE_FLOAT(tx179); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx180); +DECLARE_FLOAT(tx181); +DECLARE_FLOAT(tx182); +DECLARE_FLOAT(tx183); +DECLARE_FLOAT(tx184); +DECLARE_FLOAT(tx185); +DECLARE_FLOAT(tx186); +DECLARE_FLOAT(tx187); +DECLARE_FLOAT(tx188); +DECLARE_FLOAT(tx189); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx190); +DECLARE_FLOAT(tx191); +DECLARE_FLOAT(tx192); +DECLARE_FLOAT(tx193); +DECLARE_FLOAT(tx194); +DECLARE_FLOAT(tx195); +DECLARE_FLOAT(tx196); +DECLARE_FLOAT(tx197); +DECLARE_FLOAT(tx198); +DECLARE_FLOAT(tx199); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx200); +DECLARE_FLOAT(tx201); +DECLARE_FLOAT(tx202); +DECLARE_FLOAT(tx203); +DECLARE_FLOAT(tx204); +DECLARE_FLOAT(tx205); +DECLARE_FLOAT(tx206); +DECLARE_FLOAT(tx207); +DECLARE_FLOAT(tx208); +DECLARE_FLOAT(tx209); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx210); +DECLARE_FLOAT(tx211); +DECLARE_FLOAT(tx212); +DECLARE_FLOAT(tx213); +DECLARE_FLOAT(tx214); +DECLARE_FLOAT(tx215); +DECLARE_FLOAT(tx216); +DECLARE_FLOAT(tx217); +DECLARE_FLOAT(tx218); +DECLARE_FLOAT(tx219); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx220); +DECLARE_FLOAT(tx221); +DECLARE_FLOAT(tx222); +DECLARE_FLOAT(tx223); +DECLARE_FLOAT(tx224); +DECLARE_FLOAT(tx225); +DECLARE_FLOAT(tx226); +DECLARE_FLOAT(tx227); +DECLARE_FLOAT(tx228); +DECLARE_FLOAT(tx229); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx230); +DECLARE_FLOAT(tx231); +DECLARE_FLOAT(tx232); +DECLARE_FLOAT(tx233); +DECLARE_FLOAT(tx234); +DECLARE_FLOAT(tx235); +DECLARE_FLOAT(tx236); +DECLARE_FLOAT(tx237); +DECLARE_FLOAT(tx238); +DECLARE_FLOAT(tx239); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx240); +DECLARE_FLOAT(tx241); +DECLARE_FLOAT(tx242); +DECLARE_FLOAT(tx243); +DECLARE_FLOAT(tx244); +DECLARE_FLOAT(tx245); +DECLARE_FLOAT(tx246); +DECLARE_FLOAT(tx247); +DECLARE_FLOAT(tx248); +DECLARE_FLOAT(tx249); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx250); +DECLARE_FLOAT(tx251); +DECLARE_FLOAT(tx252); +DECLARE_FLOAT(tx253); +DECLARE_FLOAT(tx254); +DECLARE_FLOAT(tx255); +DECLARE_FLOAT(tx256); +DECLARE_FLOAT(tx257); +DECLARE_FLOAT(tx258); +DECLARE_FLOAT(tx259); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx260); +DECLARE_FLOAT(tx261); +DECLARE_FLOAT(tx262); +DECLARE_FLOAT(tx263); +DECLARE_FLOAT(tx264); +DECLARE_FLOAT(tx265); +DECLARE_FLOAT(tx266); +DECLARE_FLOAT(tx267); +DECLARE_FLOAT(tx268); +DECLARE_FLOAT(tx269); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx270); +DECLARE_FLOAT(tx271); +DECLARE_FLOAT(tx272); +DECLARE_FLOAT(tx273); +DECLARE_FLOAT(tx274); +DECLARE_FLOAT(tx275); +DECLARE_FLOAT(tx276); +DECLARE_FLOAT(tx277); +DECLARE_FLOAT(tx278); +DECLARE_FLOAT(tx279); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx280); +DECLARE_FLOAT(tx281); +DECLARE_FLOAT(tx282); +DECLARE_FLOAT(tx283); +DECLARE_FLOAT(tx284); +DECLARE_FLOAT(tx285); +DECLARE_FLOAT(tx286); +DECLARE_FLOAT(tx287); +DECLARE_FLOAT(tx288); +DECLARE_FLOAT(tx289); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx290); +DECLARE_FLOAT(tx291); +DECLARE_FLOAT(tx292); +DECLARE_FLOAT(tx293); +DECLARE_FLOAT(tx294); +DECLARE_FLOAT(tx295); +DECLARE_FLOAT(tx296); +DECLARE_FLOAT(tx297); +DECLARE_FLOAT(tx298); +DECLARE_FLOAT(tx299); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx300); +DECLARE_FLOAT(tx301); +DECLARE_FLOAT(tx302); +DECLARE_FLOAT(tx303); +DECLARE_FLOAT(tx304); +DECLARE_FLOAT(tx305); +DECLARE_FLOAT(tx306); +DECLARE_FLOAT(tx307); +DECLARE_FLOAT(tx308); +DECLARE_FLOAT(tx309); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx310); +DECLARE_FLOAT(tx311); +DECLARE_FLOAT(tx312); +DECLARE_FLOAT(tx313); +DECLARE_FLOAT(tx314); +DECLARE_FLOAT(tx315); +DECLARE_FLOAT(tx316); +DECLARE_FLOAT(tx317); +DECLARE_FLOAT(tx318); +DECLARE_FLOAT(tx319); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx320); +DECLARE_FLOAT(tx321); +DECLARE_FLOAT(tx322); +DECLARE_FLOAT(tx323); +DECLARE_FLOAT(tx324); +DECLARE_FLOAT(tx325); +DECLARE_FLOAT(tx326); +DECLARE_FLOAT(tx327); +DECLARE_FLOAT(tx328); +DECLARE_FLOAT(tx329); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx330); +DECLARE_FLOAT(tx331); +DECLARE_FLOAT(tx332); +DECLARE_FLOAT(tx333); +DECLARE_FLOAT(tx334); +DECLARE_FLOAT(tx335); +DECLARE_FLOAT(tx336); +DECLARE_FLOAT(tx337); +DECLARE_FLOAT(tx338); +DECLARE_FLOAT(tx339); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx340); +DECLARE_FLOAT(tx341); +DECLARE_FLOAT(tx342); +DECLARE_FLOAT(tx343); +DECLARE_FLOAT(tx344); +DECLARE_FLOAT(tx345); +DECLARE_FLOAT(tx346); +DECLARE_FLOAT(tx347); +DECLARE_FLOAT(tx348); +DECLARE_FLOAT(tx349); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx350); +DECLARE_FLOAT(tx351); +DECLARE_FLOAT(tx352); +DECLARE_FLOAT(tx353); +DECLARE_FLOAT(tx354); +DECLARE_FLOAT(tx355); +DECLARE_FLOAT(tx356); +DECLARE_FLOAT(tx357); +DECLARE_FLOAT(tx358); +DECLARE_FLOAT(tx359); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx360); +DECLARE_FLOAT(tx361); +DECLARE_FLOAT(tx362); +DECLARE_FLOAT(tx363); +DECLARE_FLOAT(tx364); +DECLARE_FLOAT(tx365); +DECLARE_FLOAT(tx366); +DECLARE_FLOAT(tx367); +DECLARE_FLOAT(tx368); +DECLARE_FLOAT(tx369); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx370); +DECLARE_FLOAT(tx371); +DECLARE_FLOAT(tx372); +DECLARE_FLOAT(tx373); +DECLARE_FLOAT(tx374); +DECLARE_FLOAT(tx375); +DECLARE_FLOAT(tx376); +DECLARE_FLOAT(tx377); +DECLARE_FLOAT(tx378); +DECLARE_FLOAT(tx379); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx380); +DECLARE_FLOAT(tx381); +DECLARE_FLOAT(tx382); +DECLARE_FLOAT(tx383); +DECLARE_FLOAT(tx384); +DECLARE_FLOAT(tx385); +DECLARE_FLOAT(tx386); +DECLARE_FLOAT(tx387); +DECLARE_FLOAT(tx388); +DECLARE_FLOAT(tx389); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx390); +DECLARE_FLOAT(tx391); +DECLARE_FLOAT(tx392); +DECLARE_FLOAT(tx393); +DECLARE_FLOAT(tx394); +DECLARE_FLOAT(tx395); +DECLARE_FLOAT(tx396); +DECLARE_FLOAT(tx397); +DECLARE_FLOAT(tx398); +DECLARE_FLOAT(tx399); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx400); +DECLARE_FLOAT(tx401); +DECLARE_FLOAT(tx402); +DECLARE_FLOAT(tx403); +DECLARE_FLOAT(tx404); +DECLARE_FLOAT(tx405); +DECLARE_FLOAT(tx406); +DECLARE_FLOAT(tx407); +DECLARE_FLOAT(tx408); +DECLARE_FLOAT(tx409); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx410); +DECLARE_FLOAT(tx411); +DECLARE_FLOAT(tx412); +DECLARE_FLOAT(tx413); +DECLARE_FLOAT(tx414); +DECLARE_FLOAT(tx415); +DECLARE_FLOAT(tx416); +DECLARE_FLOAT(tx417); +DECLARE_FLOAT(tx418); +DECLARE_FLOAT(tx419); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx420); +DECLARE_FLOAT(tx421); +DECLARE_FLOAT(tx422); +DECLARE_FLOAT(tx423); +DECLARE_FLOAT(tx424); +DECLARE_FLOAT(tx425); +DECLARE_FLOAT(tx426); +DECLARE_FLOAT(tx427); +DECLARE_FLOAT(tx428); +DECLARE_FLOAT(tx429); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx430); +DECLARE_FLOAT(tx431); +DECLARE_FLOAT(tx432); +DECLARE_FLOAT(tx433); +DECLARE_FLOAT(tx434); +DECLARE_FLOAT(tx435); +DECLARE_FLOAT(tx436); +DECLARE_FLOAT(tx437); +DECLARE_FLOAT(tx438); +DECLARE_FLOAT(tx439); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx440); +DECLARE_FLOAT(tx441); +DECLARE_FLOAT(tx442); +DECLARE_FLOAT(tx443); +DECLARE_FLOAT(tx444); +DECLARE_FLOAT(tx445); +DECLARE_FLOAT(tx446); +DECLARE_FLOAT(tx447); +DECLARE_FLOAT(tx448); +DECLARE_FLOAT(tx449); +DECLARE_FLOAT(tx45); DECLARE_FLOAT(tx450); DECLARE_FLOAT(tx451); DECLARE_FLOAT(tx452); @@ -101,551 +466,71 @@ DECLARE_FLOAT(tx456); DECLARE_FLOAT(tx457); DECLARE_FLOAT(tx458); DECLARE_FLOAT(tx459); +DECLARE_FLOAT(tx46); DECLARE_FLOAT(tx460); DECLARE_FLOAT(tx461); DECLARE_FLOAT(tx462); DECLARE_FLOAT(tx463); DECLARE_FLOAT(tx464); DECLARE_FLOAT(tx465); -DECLARE_FLOAT(tx466); -DECLARE_FLOAT(tx467); -DECLARE_FLOAT(tx468); -DECLARE_FLOAT(tx469); -DECLARE_FLOAT(tx470); -DECLARE_FLOAT(tx471); -DECLARE_FLOAT(tx472); -DECLARE_FLOAT(tx473); -DECLARE_FLOAT(tx474); -DECLARE_FLOAT(tx475); -DECLARE_FLOAT(tx476); -DECLARE_FLOAT(tx477); -DECLARE_FLOAT(tx478); -DECLARE_FLOAT(tx479); -DECLARE_FLOAT(tx480); -DECLARE_FLOAT(tx481); -DECLARE_FLOAT(tx482); -DECLARE_FLOAT(tx483); -DECLARE_FLOAT(tx484); -DECLARE_FLOAT(tx485); -DECLARE_FLOAT(tx486); -DECLARE_FLOAT(tx487); -DECLARE_FLOAT(tx488); -DECLARE_FLOAT(tx489); -DECLARE_FLOAT(tx490); -DECLARE_FLOAT(tx491); -DECLARE_FLOAT(tx492); -DECLARE_FLOAT(tx493); -DECLARE_FLOAT(tx494); -DECLARE_FLOAT(tx495); -DECLARE_FLOAT(tx496); -DECLARE_FLOAT(tx497); -DECLARE_FLOAT(tx498); -DECLARE_FLOAT(tx499); -DECLARE_FLOAT(tx500); -DECLARE_FLOAT(tx501); -DECLARE_FLOAT(tx502); -DECLARE_FLOAT(tx503); -DECLARE_FLOAT(tx504); -DECLARE_FLOAT(tx505); -DECLARE_FLOAT(tx506); -DECLARE_FLOAT(tx507); -DECLARE_FLOAT(tx508); -DECLARE_FLOAT(tx509); -DECLARE_FLOAT(tx510); -DECLARE_FLOAT(tx511); -DECLARE_FLOAT(tx512); -DECLARE_FLOAT(tx513); -DECLARE_FLOAT(tx514); -DECLARE_FLOAT(tx515); -DECLARE_FLOAT(tx516); -DECLARE_FLOAT(tx517); -DECLARE_FLOAT(tx518); -DECLARE_FLOAT(tx519); -DECLARE_FLOAT(tx520); -DECLARE_FLOAT(tx521); -DECLARE_FLOAT(tx522); -DECLARE_FLOAT(tx523); -DECLARE_FLOAT(tx524); -DECLARE_FLOAT(tx525); -DECLARE_FLOAT(tx526); -DECLARE_FLOAT(tx527); -DECLARE_FLOAT(tx528); -DECLARE_FLOAT(tx529); -DECLARE_FLOAT(tx530); -DECLARE_FLOAT(tx531); -DECLARE_FLOAT(tx532); -DECLARE_FLOAT(tx533); -DECLARE_FLOAT(tx534); -DECLARE_FLOAT(tx535); -DECLARE_FLOAT(tx536); -DECLARE_FLOAT(tx537); -DECLARE_FLOAT(tx538); -DECLARE_FLOAT(tx539); -DECLARE_FLOAT(tx540); -DECLARE_FLOAT(tx541); -DECLARE_FLOAT(tx542); -DECLARE_FLOAT(tx543); -DECLARE_FLOAT(tx544); -DECLARE_FLOAT(tx545); -DECLARE_FLOAT(tx546); -DECLARE_FLOAT(tx547); -DECLARE_FLOAT(tx548); -DECLARE_FLOAT(tx549); -DECLARE_FLOAT(tx550); -DECLARE_FLOAT(tx551); -DECLARE_FLOAT(tx552); -DECLARE_FLOAT(tx553); -DECLARE_FLOAT(tx554); -DECLARE_FLOAT(tx555); -DECLARE_FLOAT(tx556); -DECLARE_FLOAT(tx557); -DECLARE_FLOAT(tx558); -DECLARE_FLOAT(tx559); -DECLARE_FLOAT(tx560); -DECLARE_FLOAT(tx561); -DECLARE_FLOAT(tx562); -DECLARE_FLOAT(tx563); -DECLARE_FLOAT(tx564); -DECLARE_FLOAT(tx565); -DECLARE_FLOAT(tx566); -DECLARE_FLOAT(tx567); -DECLARE_FLOAT(tx568); -DECLARE_FLOAT(tx569); -DECLARE_FLOAT(tx570); -DECLARE_FLOAT(tx571); -DECLARE_FLOAT(tx572); -DECLARE_FLOAT(tx573); -DECLARE_FLOAT(tx574); -DECLARE_FLOAT(tx575); -DECLARE_FLOAT(tx576); -DECLARE_FLOAT(tx577); -DECLARE_FLOAT(tx578); -DECLARE_FLOAT(tx579); -DECLARE_FLOAT(tx580); -DECLARE_FLOAT(tx581); -DECLARE_FLOAT(tx582); -DECLARE_FLOAT(tx583); -DECLARE_FLOAT(tx584); -DECLARE_FLOAT(tx585); -DECLARE_FLOAT(tx586); -DECLARE_FLOAT(tx587); -DECLARE_FLOAT(tx588); -DECLARE_FLOAT(tx589); -DECLARE_FLOAT(tx590); -DECLARE_FLOAT(tx591); -DECLARE_FLOAT(tx592); -DECLARE_FLOAT(tx593); -DECLARE_FLOAT(tx594); -DECLARE_FLOAT(tx595); -DECLARE_FLOAT(tx596); -DECLARE_FLOAT(tx597); -DECLARE_FLOAT(tx598); -DECLARE_FLOAT(tx599); -DECLARE_FLOAT(tx600); -DECLARE_FLOAT(tx601); -DECLARE_FLOAT(tx602); -DECLARE_FLOAT(tx603); -DECLARE_FLOAT(tx604); -DECLARE_FLOAT(tx605); -DECLARE_FLOAT(tx606); -DECLARE_FLOAT(tx607); -DECLARE_FLOAT(tx608); -DECLARE_FLOAT(tx609); -DECLARE_FLOAT(tx610); -DECLARE_FLOAT(tx611); -DECLARE_FLOAT(tx612); -DECLARE_FLOAT(tx613); -DECLARE_FLOAT(tx614); -DECLARE_FLOAT(tx615); -DECLARE_FLOAT(tx616); -DECLARE_FLOAT(tx617); -DECLARE_FLOAT(tx618); -DECLARE_FLOAT(tx619); -DECLARE_FLOAT(tx620); -DECLARE_FLOAT(tx621); -DECLARE_FLOAT(tx622); -DECLARE_FLOAT(tx623); -DECLARE_FLOAT(tx624); -DECLARE_FLOAT(tx625); -DECLARE_FLOAT(tx626); -DECLARE_FLOAT(tx627); -DECLARE_FLOAT(tx628); -DECLARE_FLOAT(tx629); -DECLARE_FLOAT(tx630); -DECLARE_FLOAT(tx631); -DECLARE_FLOAT(tx632); -DECLARE_FLOAT(tx633); -DECLARE_FLOAT(tx634); -DECLARE_FLOAT(tx635); -DECLARE_FLOAT(tx636); -DECLARE_FLOAT(tx637); -DECLARE_FLOAT(tx638); -DECLARE_FLOAT(tx639); -DECLARE_FLOAT(tx640); -DECLARE_FLOAT(tx641); -DECLARE_FLOAT(tx642); -DECLARE_FLOAT(tx643); -DECLARE_FLOAT(tx644); -DECLARE_FLOAT(tx645); -DECLARE_FLOAT(tx646); -DECLARE_FLOAT(tx647); -DECLARE_FLOAT(tx648); -DECLARE_FLOAT(tx649); -DECLARE_FLOAT(tx650); -DECLARE_FLOAT(tx651); -DECLARE_FLOAT(tx652); -DECLARE_FLOAT(tx653); -DECLARE_FLOAT(tx654); -DECLARE_FLOAT(tx655); -DECLARE_FLOAT(tx656); -DECLARE_FLOAT(tx657); -DECLARE_FLOAT(tx658); -DECLARE_FLOAT(tx659); -DECLARE_FLOAT(tx660); -DECLARE_FLOAT(tx661); -DECLARE_FLOAT(tx662); -DECLARE_FLOAT(tx663); -DECLARE_FLOAT(tx664); -DECLARE_FLOAT(tx665); -DECLARE_FLOAT(tx666); -DECLARE_FLOAT(tx667); -DECLARE_FLOAT(tx668); -DECLARE_FLOAT(tx669); -DECLARE_FLOAT(tx670); -DECLARE_FLOAT(tx671); -DECLARE_FLOAT(tx672); -DECLARE_FLOAT(tx673); -DECLARE_FLOAT(tx674); -DECLARE_FLOAT(tx675); -DECLARE_FLOAT(tx676); -DECLARE_FLOAT(tx677); -DECLARE_FLOAT(tx678); -DECLARE_FLOAT(tx679); -DECLARE_FLOAT(tx680); -DECLARE_FLOAT(tx681); -DECLARE_FLOAT(tx682); -DECLARE_FLOAT(tx683); -DECLARE_FLOAT(tx684); -DECLARE_FLOAT(tx685); -DECLARE_FLOAT(tx686); -DECLARE_FLOAT(tx687); -DECLARE_FLOAT(tx688); -DECLARE_FLOAT(tx689); -DECLARE_FLOAT(tx690); -DECLARE_FLOAT(tx691); -DECLARE_FLOAT(tx692); -DECLARE_FLOAT(tx693); -DECLARE_FLOAT(tx694); -DECLARE_FLOAT(tx695); -DECLARE_FLOAT(tx696); -DECLARE_FLOAT(tx697); -DECLARE_FLOAT(tx698); -DECLARE_FLOAT(tx699); -DECLARE_FLOAT(tx700); -DECLARE_FLOAT(tx701); -DECLARE_FLOAT(tx702); -DECLARE_FLOAT(tx703); -DECLARE_FLOAT(tx704); -DECLARE_FLOAT(tx705); -DECLARE_FLOAT(tx706); -DECLARE_FLOAT(tx707); -DECLARE_FLOAT(tx708); -DECLARE_FLOAT(tx709); -DECLARE_FLOAT(tx710); -DECLARE_FLOAT(tx711); -DECLARE_FLOAT(tx712); -DECLARE_FLOAT(tx713); -DECLARE_FLOAT(tx714); -DECLARE_FLOAT(tx715); -DECLARE_FLOAT(tx716); -DECLARE_FLOAT(tx717); -DECLARE_FLOAT(tx718); -DECLARE_FLOAT(tx719); -DECLARE_FLOAT(tx720); -DECLARE_FLOAT(tx721); -DECLARE_FLOAT(tx722); -DECLARE_FLOAT(tx723); -DECLARE_FLOAT(tx724); -DECLARE_FLOAT(tx725); -DECLARE_FLOAT(tx726); -DECLARE_FLOAT(tx727); -DECLARE_FLOAT(tx728); -DECLARE_FLOAT(tx729); -DECLARE_FLOAT(tx730); -DECLARE_FLOAT(tx731); -DECLARE_FLOAT(tx732); -DECLARE_FLOAT(tx733); -DECLARE_FLOAT(tx734); -DECLARE_FLOAT(tx735); -DECLARE_FLOAT(tx736); -DECLARE_FLOAT(tx737); -DECLARE_FLOAT(tx738); -DECLARE_FLOAT(tx739); -DECLARE_FLOAT(tx740); -DECLARE_FLOAT(tx741); -DECLARE_FLOAT(tx742); -DECLARE_FLOAT(tx743); -DECLARE_FLOAT(tx744); -DECLARE_FLOAT(tx745); -DECLARE_FLOAT(tx746); -DECLARE_FLOAT(tx747); -DECLARE_FLOAT(tx748); -DECLARE_FLOAT(tx749); -DECLARE_FLOAT(tx750); -DECLARE_FLOAT(tx751); -DECLARE_FLOAT(tx752); -DECLARE_FLOAT(tx753); -DECLARE_FLOAT(tx754); -DECLARE_FLOAT(tx755); -DECLARE_FLOAT(tx756); -DECLARE_FLOAT(tx757); -DECLARE_FLOAT(tx758); -DECLARE_FLOAT(tx759); -DECLARE_FLOAT(tx760); -DECLARE_FLOAT(tx761); -DECLARE_FLOAT(tx762); -DECLARE_FLOAT(tx763); -DECLARE_FLOAT(tx764); -DECLARE_FLOAT(tx765); -DECLARE_FLOAT(tx766); -DECLARE_FLOAT(tx767); -DECLARE_FLOAT(tx768); -DECLARE_FLOAT(tx769); -DECLARE_FLOAT(tx770); -DECLARE_FLOAT(tx771); -DECLARE_FLOAT(tx772); -DECLARE_FLOAT(tx773); -DECLARE_FLOAT(tx774); -DECLARE_FLOAT(tx775); -DECLARE_FLOAT(tx776); -DECLARE_FLOAT(tx777); -DECLARE_FLOAT(tx778); -DECLARE_FLOAT(tx779); -DECLARE_FLOAT(tx780); -DECLARE_FLOAT(tx781); -DECLARE_FLOAT(tx782); -DECLARE_FLOAT(tx783); -DECLARE_FLOAT(tx784); -DECLARE_FLOAT(tx785); -DECLARE_FLOAT(tx786); -DECLARE_FLOAT(tx787); -DECLARE_FLOAT(tx788); -DECLARE_FLOAT(tx789); -DECLARE_FLOAT(tx790); -DECLARE_FLOAT(tx791); -DECLARE_FLOAT(tx792); -DECLARE_FLOAT(tx793); -DECLARE_FLOAT(tx794); -DECLARE_FLOAT(tx795); -DECLARE_FLOAT(tx796); -DECLARE_FLOAT(tx797); -DECLARE_FLOAT(tx798); -DECLARE_FLOAT(tx799); -DECLARE_FLOAT(tx800); -DECLARE_FLOAT(tx801); -DECLARE_FLOAT(tx802); -DECLARE_FLOAT(tx803); -DECLARE_FLOAT(tx804); -DECLARE_FLOAT(tx805); -DECLARE_FLOAT(tx806); -DECLARE_FLOAT(tx807); -DECLARE_FLOAT(tx808); -DECLARE_FLOAT(tx809); -DECLARE_FLOAT(tx810); -DECLARE_FLOAT(tx811); -DECLARE_FLOAT(tx812); -DECLARE_FLOAT(tx813); -DECLARE_FLOAT(tx814); -DECLARE_FLOAT(tx815); -DECLARE_FLOAT(tx816); -DECLARE_FLOAT(tx817); -DECLARE_FLOAT(tx818); -DECLARE_FLOAT(tx819); -DECLARE_FLOAT(tx820); -DECLARE_FLOAT(tx821); -DECLARE_FLOAT(tx822); -DECLARE_FLOAT(tx823); -DECLARE_FLOAT(tx824); -DECLARE_FLOAT(tx825); -DECLARE_FLOAT(tx826); -DECLARE_FLOAT(tx827); -DECLARE_FLOAT(tx828); -DECLARE_FLOAT(tx829); -DECLARE_FLOAT(tx830); -DECLARE_FLOAT(tx831); -DECLARE_FLOAT(tx832); -DECLARE_FLOAT(tx833); -DECLARE_FLOAT(tx834); -DECLARE_FLOAT(tx835); -DECLARE_FLOAT(tx836); -DECLARE_FLOAT(tx837); -DECLARE_FLOAT(tx838); -DECLARE_FLOAT(tx839); -DECLARE_FLOAT(tx840); -DECLARE_FLOAT(tx841); -DECLARE_FLOAT(tx842); -DECLARE_FLOAT(tx843); -DECLARE_FLOAT(tx844); -DECLARE_FLOAT(tx845); -DECLARE_FLOAT(tx846); -DECLARE_FLOAT(tx847); -DECLARE_FLOAT(tx848); -DECLARE_FLOAT(tx849); -DECLARE_FLOAT(tx850); -DECLARE_FLOAT(tx851); -DECLARE_FLOAT(tx852); -DECLARE_FLOAT(tx853); -DECLARE_FLOAT(tx854); -DECLARE_FLOAT(tx855); -DECLARE_FLOAT(tx856); -DECLARE_FLOAT(tx857); -DECLARE_FLOAT(tx858); -DECLARE_FLOAT(tx859); -DECLARE_FLOAT(tx860); -DECLARE_FLOAT(tx861); -DECLARE_FLOAT(tx862); -DECLARE_FLOAT(tx863); -DECLARE_FLOAT(tx864); -DECLARE_FLOAT(tx865); -DECLARE_FLOAT(tx866); -DECLARE_FLOAT(tx867); -DECLARE_FLOAT(tx868); -DECLARE_FLOAT(tx869); -DECLARE_FLOAT(tx870); -DECLARE_FLOAT(tx871); -DECLARE_FLOAT(tx872); -DECLARE_FLOAT(tx873); -DECLARE_FLOAT(tx874); -DECLARE_FLOAT(tx875); -DECLARE_FLOAT(tx876); -DECLARE_FLOAT(tx877); -DECLARE_FLOAT(tx878); -DECLARE_FLOAT(tx879); -DECLARE_FLOAT(tx880); -DECLARE_FLOAT(tx881); -DECLARE_FLOAT(tx882); -DECLARE_FLOAT(tx883); -DECLARE_FLOAT(tx884); -DECLARE_FLOAT(tx885); -DECLARE_FLOAT(tx886); -DECLARE_FLOAT(tx887); -DECLARE_FLOAT(tx888); -DECLARE_FLOAT(tx889); -DECLARE_FLOAT(tx890); -DECLARE_FLOAT(tx891); -DECLARE_FLOAT(tx892); -DECLARE_FLOAT(tx893); -DECLARE_FLOAT(tx894); -DECLARE_FLOAT(tx895); -DECLARE_FLOAT(tx896); -DECLARE_FLOAT(tx897); -DECLARE_FLOAT(tx898); -DECLARE_FLOAT(tx899); -DECLARE_FLOAT(tx900); -DECLARE_FLOAT(tx901); -DECLARE_FLOAT(tx902); -DECLARE_FLOAT(tx903); -DECLARE_FLOAT(tx904); -DECLARE_FLOAT(tx905); -DECLARE_FLOAT(tx906); -DECLARE_FLOAT(tx907); -DECLARE_FLOAT(tx908); -DECLARE_FLOAT(tx909); -DECLARE_FLOAT(tx910); -DECLARE_FLOAT(tx911); -DECLARE_FLOAT(tx912); -DECLARE_FLOAT(tx913); -DECLARE_FLOAT(tx914); -DECLARE_FLOAT(tzz1000); -DECLARE_FLOAT(tzz1001); -DECLARE_FLOAT(tzz1002); -DECLARE_FLOAT(tzz1003); -DECLARE_FLOAT(tzz1004); -DECLARE_FLOAT(tzz915); -DECLARE_FLOAT(tzz916); -DECLARE_FLOAT(tzz917); -DECLARE_FLOAT(tzz918); -DECLARE_FLOAT(tzz919); -DECLARE_FLOAT(tzz920); -DECLARE_FLOAT(tzz921); -DECLARE_FLOAT(tzz922); -DECLARE_FLOAT(tzz923); -DECLARE_FLOAT(tzz924); -DECLARE_FLOAT(tzz925); -DECLARE_FLOAT(tzz926); -DECLARE_FLOAT(tzz927); -DECLARE_FLOAT(tzz928); -DECLARE_FLOAT(tzz929); -DECLARE_FLOAT(tzz930); -DECLARE_FLOAT(tzz931); -DECLARE_FLOAT(tzz932); -DECLARE_FLOAT(tzz933); -DECLARE_FLOAT(tzz934); -DECLARE_FLOAT(tzz935); -DECLARE_FLOAT(tzz936); -DECLARE_FLOAT(tzz937); -DECLARE_FLOAT(tzz938); -DECLARE_FLOAT(tzz939); -DECLARE_FLOAT(tzz940); -DECLARE_FLOAT(tzz941); -DECLARE_FLOAT(tzz942); -DECLARE_FLOAT(tzz943); -DECLARE_FLOAT(tzz944); -DECLARE_FLOAT(tzz945); -DECLARE_FLOAT(tzz946); -DECLARE_FLOAT(tzz947); -DECLARE_FLOAT(tzz948); -DECLARE_FLOAT(tzz949); -DECLARE_FLOAT(tzz950); -DECLARE_FLOAT(tzz951); -DECLARE_FLOAT(tzz952); -DECLARE_FLOAT(tzz953); -DECLARE_FLOAT(tzz954); -DECLARE_FLOAT(tzz955); -DECLARE_FLOAT(tzz956); -DECLARE_FLOAT(tzz957); -DECLARE_FLOAT(tzz958); -DECLARE_FLOAT(tzz959); -DECLARE_FLOAT(tzz960); -DECLARE_FLOAT(tzz961); -DECLARE_FLOAT(tzz962); -DECLARE_FLOAT(tzz963); -DECLARE_FLOAT(tzz964); -DECLARE_FLOAT(tzz965); -DECLARE_FLOAT(tzz966); -DECLARE_FLOAT(tzz967); -DECLARE_FLOAT(tzz968); -DECLARE_FLOAT(tzz969); -DECLARE_FLOAT(tzz970); -DECLARE_FLOAT(tzz971); -DECLARE_FLOAT(tzz972); -DECLARE_FLOAT(tzz973); -DECLARE_FLOAT(tzz974); -DECLARE_FLOAT(tzz975); -DECLARE_FLOAT(tzz976); -DECLARE_FLOAT(tzz977); -DECLARE_FLOAT(tzz978); -DECLARE_FLOAT(tzz979); -DECLARE_FLOAT(tzz980); -DECLARE_FLOAT(tzz981); -DECLARE_FLOAT(tzz982); -DECLARE_FLOAT(tzz983); -DECLARE_FLOAT(tzz984); -DECLARE_FLOAT(tzz985); -DECLARE_FLOAT(tzz986); -DECLARE_FLOAT(tzz987); -DECLARE_FLOAT(tzz988); -DECLARE_FLOAT(tzz989); -DECLARE_FLOAT(tzz990); -DECLARE_FLOAT(tzz991); -DECLARE_FLOAT(tzz992); -DECLARE_FLOAT(tzz993); -DECLARE_FLOAT(tzz994); -DECLARE_FLOAT(tzz995); -DECLARE_FLOAT(tzz996); -DECLARE_FLOAT(tzz997); -DECLARE_FLOAT(tzz998); -DECLARE_FLOAT(tzz999); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx51); +DECLARE_FLOAT(tx52); +DECLARE_FLOAT(tx53); +DECLARE_FLOAT(tx54); +DECLARE_FLOAT(tx55); +DECLARE_FLOAT(tx56); +DECLARE_FLOAT(tx57); +DECLARE_FLOAT(tx58); +DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx60); +DECLARE_FLOAT(tx61); +DECLARE_FLOAT(tx62); +DECLARE_FLOAT(tx63); +DECLARE_FLOAT(tx64); +DECLARE_FLOAT(tx65); +DECLARE_FLOAT(tx66); +DECLARE_FLOAT(tx67); +DECLARE_FLOAT(tx68); +DECLARE_FLOAT(tx69); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx70); +DECLARE_FLOAT(tx71); +DECLARE_FLOAT(tx72); +DECLARE_FLOAT(tx73); +DECLARE_FLOAT(tx74); +DECLARE_FLOAT(tx75); +DECLARE_FLOAT(tx76); +DECLARE_FLOAT(tx77); +DECLARE_FLOAT(tx78); +DECLARE_FLOAT(tx79); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx80); +DECLARE_FLOAT(tx81); +DECLARE_FLOAT(tx82); +DECLARE_FLOAT(tx83); +DECLARE_FLOAT(tx84); +DECLARE_FLOAT(tx85); +DECLARE_FLOAT(tx86); +DECLARE_FLOAT(tx87); +DECLARE_FLOAT(tx88); +DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx9); +DECLARE_FLOAT(tx90); +DECLARE_FLOAT(tx91); +DECLARE_FLOAT(tx92); +DECLARE_FLOAT(tx93); +DECLARE_FLOAT(tx94); +DECLARE_FLOAT(tx95); +DECLARE_FLOAT(tx96); +DECLARE_FLOAT(tx97); +DECLARE_FLOAT(tx98); +DECLARE_FLOAT(tx99); #endif diff --git a/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalDeclares.cc b/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalDeclares.cc index 050fab84..70c025b0 100644 --- a/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalDeclares.cc +++ b/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _ChiralRestraint_debugEvalDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // DEFINE_EVAL struct { double x1; diff --git a/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSerialize.cc b/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSerialize.cc index e7fbac94..db15fdd9 100644 --- a/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSerialize.cc +++ b/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSerialize.cc @@ -1,28 +1,3 @@ -/* - File: _ChiralRestraint_debugEvalSerialize.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // XML_EVAL node->attributeIfNotDefault("evalx1", this->eval.x1, 0.0 ); node->attributeIfNotDefault("evaly1", this->eval.y1, 0.0 ); @@ -129,3 +104,4 @@ This is an open source license for the CANDO software from Temple University, bu node->attributeIfNotDefault("evalohx4y4", this->eval.ohx4y4, 0.0 ); node->attributeIfNotDefault("evalohx4z4", this->eval.ohx4z4, 0.0 ); node->attributeIfNotDefault("evalohy4z4", this->eval.ohy4z4, 0.0 ); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSet.cc b/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSet.cc index 3b84adc5..2686dd06 100644 --- a/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSet.cc +++ b/include/cando/chem/energy_functions/_ChiralRestraint_debugEvalSet.cc @@ -1,28 +1,3 @@ -/* - File: _ChiralRestraint_debugEvalSet.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // SET_EVAL EVAL_SET(x1, x1); EVAL_SET(y1, y1); @@ -129,3 +104,4 @@ This is an open source license for the CANDO software from Temple University, bu EVAL_SET(ohx4y4, ohx4y4); EVAL_SET(ohx4z4, ohx4z4); EVAL_SET(ohy4z4, ohy4z4); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_ChiralRestraint_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_ChiralRestraint_debugFiniteDifference.cc index 0c7360df..448fd056 100644 --- a/include/cando/chem/energy_functions/_ChiralRestraint_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_ChiralRestraint_debugFiniteDifference.cc @@ -1,686 +1,661 @@ -/* - File: _ChiralRestraint_debugFiniteDifference.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), fx1, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), fy1, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), fz1, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), fx2, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), fy2, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), fz2, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), fx3, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), fy3, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), fz3, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), fx4, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), fy4, index); TEST_FORCE( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), fz4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohx1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohx1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohx1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), ohx1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), ohx1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohx1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohx1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohx1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohx1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohx1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohy1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohy1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohy1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), ohy1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), ohy1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohy1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohy1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohy1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohy1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohy1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), dhz1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohz1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohz1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), ohz1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), ohz1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohz1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohz1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohz1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohz1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohz1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), dhx2x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), ohx2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), ohx2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), ohx2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohx2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohx2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohx2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohx2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohx2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, CO), dhy2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), ohy2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), ohy2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohy2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohy2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohy2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohy2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohy2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, CO), dhz2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), ohz2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohz2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohz2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohz2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohz2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohz2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, CO), dhx3x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, CO), ohx3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, CO), ohx3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, CO), ohx3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, CO), ohx3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, CO), ohx3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, CO), dhy3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, x4, y4, z4, K, CO), ohy3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, delta2 + x4, y4, z4, K, CO), ohy3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, delta2 + y4, z4, K, CO), ohy3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, delta2 + z4, K, CO), ohy3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, CO), dhz3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, delta2 + x4, y4, z4, K, CO), ohz3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, delta2 + y4, z4, K, CO), ohz3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, delta2 + z4, K, CO), ohz3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, CO), dhx4x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, delta2 + y4, z4, K, CO), ohx4y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, delta2 + z4, K, CO), ohx4z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, CO), dhy4y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, delta2 + z4, K, CO), ohy4z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ChiralRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, CO), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, CO), dhz4z4, index); diff --git a/include/cando/chem/energy_functions/_ChiralRestraint_termCode.cc b/include/cando/chem/energy_functions/_ChiralRestraint_termCode.cc index 0887148f..13b02acb 100644 --- a/include/cando/chem/energy_functions/_ChiralRestraint_termCode.cc +++ b/include/cando/chem/energy_functions/_ChiralRestraint_termCode.cc @@ -1,28 +1,3 @@ -/* - File: _ChiralRestraint_termCode.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // C-code CHIRAL_RESTRAINT_SET_PARAMETER(K); CHIRAL_RESTRAINT_SET_PARAMETER(CO); @@ -30,6 +5,7 @@ This is an open source license for the CANDO software from Temple University, bu CHIRAL_RESTRAINT_SET_PARAMETER(I2); CHIRAL_RESTRAINT_SET_PARAMETER(I3); CHIRAL_RESTRAINT_SET_PARAMETER(I4); + CHIRAL_RESTRAINT_APPLY_ATOM_MASK(I1,I2,I3,I4); CHIRAL_RESTRAINT_SET_POSITION(x1,I1,0); CHIRAL_RESTRAINT_SET_POSITION(y1,I1,1); CHIRAL_RESTRAINT_SET_POSITION(z1,I1,2); @@ -42,66 +18,66 @@ This is an open source license for the CANDO software from Temple University, bu CHIRAL_RESTRAINT_SET_POSITION(x4,I4,0); CHIRAL_RESTRAINT_SET_POSITION(y4,I4,1); CHIRAL_RESTRAINT_SET_POSITION(z4,I4,2); - tx789 = -x3; /* rule 19 */ - tx790 = -y3; /* rule 20 */ - tx791 = -z3; /* rule 21 */ - tx792 = tx790*x1; /* rule 22 */ - tx793 = tx789 + x1; /* rule 23 */ - tx794 = tx791*x2; /* rule 24 */ - tx795 = tx789 + x2; /* rule 25 */ - tx796 = tx789 + x4; /* rule 26 */ - tx797 = tx791*y1; /* rule 27 */ - tx798 = -(x2*y1); /* rule 28 */ - tx799 = x3*y1; /* rule 29 */ - tx800 = tx790 + y1; /* rule 30 */ - tx801 = tx789*y2; /* rule 31 */ - tx802 = x1*y2; /* rule 32 */ - tx803 = tx790 + y2; /* rule 33 */ - tx804 = x2*y3; /* rule 34 */ - tx805 = tx790 + y4; /* rule 35 */ - tx806 = tx789*z1; /* rule 36 */ - tx807 = x2*z1; /* rule 37 */ - tx808 = -(y2*z1); /* rule 38 */ - tx809 = y3*z1; /* rule 39 */ - tx810 = tx791 + z1; /* rule 40 */ - tx811 = tx790*z2; /* rule 41 */ - tx812 = -(x1*z2); /* rule 42 */ - tx813 = x3*z2; /* rule 43 */ - tx814 = y1*z2; /* rule 44 */ - tx815 = tx791 + z2; /* rule 45 */ - tx816 = x1*z3; /* rule 46 */ - tx817 = y2*z3; /* rule 47 */ - tx818 = tx791 + z4; /* rule 48 */ - tx819 = power2(tx793); /* rule 49 */ - tx820 = power2(tx795); /* rule 50 */ - tx821 = power2(tx796); /* rule 51 */ - tx822 = power2(tx800); /* rule 52 */ - tx823 = power2(tx803); /* rule 53 */ - tx824 = tx792 + tx798 + tx799 + tx801 + tx802 + tx804; /* rule 54 */ - tx825 = power2(tx805); /* rule 55 */ - tx826 = power2(tx810); /* rule 56 */ - tx827 = power2(tx815); /* rule 57 */ - tx828 = tx794 + tx806 + tx807 + tx812 + tx813 + tx816; /* rule 58 */ - tx829 = tx797 + tx808 + tx809 + tx811 + tx814 + tx817; /* rule 59 */ - tx830 = power2(tx818); /* rule 60 */ - tx831 = tx818*tx824; /* rule 61 */ - tx832 = tx819 + tx822 + tx826; /* rule 62 */ - tx833 = tx820 + tx823 + tx827; /* rule 63 */ - tx834 = tx805*tx828; /* rule 64 */ - tx835 = tx796*tx829; /* rule 65 */ - tx836 = tx821 + tx825 + tx830; /* rule 66 */ - tx1577 = mysqrt(tx832); /* rule 67 */ - tx837 = reciprocal(tx1577); /* rule 68 */ - tx1578 = mysqrt(tx833); /* rule 69 */ - tx838 = reciprocal(tx1578); /* rule 70 */ - tx839 = tx831 + tx834 + tx835; /* rule 71 */ - tx1579 = mysqrt(tx836); /* rule 72 */ - tx840 = reciprocal(tx1579); /* rule 73 */ - tx841 = tx837*tx838*tx839*tx840; /* rule 74 */ - tx842 = CO + tx841; /* rule 75 */ - tx1580 = power2(tx842); /* rule 76 */ - tx843 = tx1580*tx842; /* rule 77 */ - ChiralTest = K*tx843; /* rule 78 */ + tx1 = -x3; /* rule 20 */ + tx2 = -y3; /* rule 21 */ + tx3 = -z3; /* rule 22 */ + tx4 = tx2*x1; /* rule 23 */ + tx5 = tx1 + x1; /* rule 24 */ + tx6 = tx3*x2; /* rule 25 */ + tx7 = tx1 + x2; /* rule 26 */ + tx8 = tx1 + x4; /* rule 27 */ + tx9 = tx3*y1; /* rule 28 */ + tx10 = -(x2*y1); /* rule 29 */ + tx11 = x3*y1; /* rule 30 */ + tx12 = tx2 + y1; /* rule 31 */ + tx13 = tx1*y2; /* rule 32 */ + tx14 = x1*y2; /* rule 33 */ + tx15 = tx2 + y2; /* rule 34 */ + tx16 = x2*y3; /* rule 35 */ + tx17 = tx2 + y4; /* rule 36 */ + tx18 = tx1*z1; /* rule 37 */ + tx19 = x2*z1; /* rule 38 */ + tx20 = -(y2*z1); /* rule 39 */ + tx21 = y3*z1; /* rule 40 */ + tx22 = tx3 + z1; /* rule 41 */ + tx23 = tx2*z2; /* rule 42 */ + tx24 = -(x1*z2); /* rule 43 */ + tx25 = x3*z2; /* rule 44 */ + tx26 = y1*z2; /* rule 45 */ + tx27 = tx3 + z2; /* rule 46 */ + tx28 = x1*z3; /* rule 47 */ + tx29 = y2*z3; /* rule 48 */ + tx30 = tx3 + z4; /* rule 49 */ + tx31 = power2(tx12); /* rule 50 */ + tx32 = power2(tx15); /* rule 51 */ + tx33 = power2(tx17); /* rule 52 */ + tx34 = power2(tx22); /* rule 53 */ + tx35 = power2(tx27); /* rule 54 */ + tx36 = power2(tx30); /* rule 55 */ + tx37 = tx10 + tx11 + tx13 + tx14 + tx16 + tx4; /* rule 56 */ + tx38 = power2(tx5); /* rule 57 */ + tx39 = tx18 + tx19 + tx24 + tx25 + tx28 + tx6; /* rule 58 */ + tx40 = power2(tx7); /* rule 59 */ + tx41 = power2(tx8); /* rule 60 */ + tx42 = tx20 + tx21 + tx23 + tx26 + tx29 + tx9; /* rule 61 */ + tx43 = tx30*tx37; /* rule 62 */ + tx44 = tx31 + tx34 + tx38; /* rule 63 */ + tx45 = tx17*tx39; /* rule 64 */ + tx46 = tx32 + tx35 + tx40; /* rule 65 */ + tx47 = tx33 + tx36 + tx41; /* rule 66 */ + tx48 = tx42*tx8; /* rule 67 */ + tx789 = mysqrt(tx44); /* rule 68 */ + tx49 = reciprocal(tx789); /* rule 69 */ + tx790 = mysqrt(tx46); /* rule 70 */ + tx50 = reciprocal(tx790); /* rule 71 */ + tx791 = mysqrt(tx47); /* rule 72 */ + tx51 = reciprocal(tx791); /* rule 73 */ + tx52 = tx43 + tx45 + tx48; /* rule 74 */ + tx53 = tx49*tx50*tx51*tx52; /* rule 75 */ + tx54 = CO + tx53; /* rule 76 */ + tx792 = power2(tx54); /* rule 77 */ + tx55 = tx54*tx792; /* rule 78 */ + ChiralTest = K*tx55; /* rule 79 */ /*If[ChiralTest>0.0,*/ if (ChiralTest>0.0 ) { Energy=ChiralTest; @@ -109,949 +85,949 @@ This is an open source license for the CANDO software from Temple University, bu CHIRAL_RESTRAINT_ENERGY_ACCUMULATE(Energy); #ifdef CHIRAL_RESTRAINT_CALC_FORCE //[ if ( calcForce ) { - tx844 = -z2; /* rule 86 */ - tx845 = tx844 + z3; /* rule 87 */ - tx846 = tx803*tx818; /* rule 88 */ - tx847 = tx805*tx845; /* rule 89 */ - tx1581 = tx832; /* rule 90 */ - tx1582 = tx837; /* rule 91 */ - tx1583 = reciprocal(tx1581); /* rule 92 */ - tx848 = tx1582*tx1583; /* rule 93 */ - tx849 = tx846 + tx847; /* rule 94 */ - tx850 = -(tx793*tx838*tx839*tx840*tx848); /* rule 95 */ - tx851 = tx1582*tx838*tx840*tx849; /* rule 96 */ - tx852 = tx1580; /* rule 97 */ - tx853 = tx850 + tx851; /* rule 98 */ - gx1 = 3*K*tx852*tx853; /* rule 99 */ - fx1 = -gx1; /* rule 100 */ + tx56 = -z2; /* rule 87 */ + tx57 = tx56 + z3; /* rule 88 */ + tx58 = tx15*tx30; /* rule 89 */ + tx59 = tx17*tx57; /* rule 90 */ + tx793 = tx44; /* rule 91 */ + tx794 = tx49; /* rule 92 */ + tx795 = reciprocal(tx793); /* rule 93 */ + tx60 = tx794*tx795; /* rule 94 */ + tx61 = tx58 + tx59; /* rule 95 */ + tx62 = -(tx5*tx50*tx51*tx52*tx60); /* rule 96 */ + tx63 = tx50*tx51*tx61*tx794; /* rule 97 */ + tx64 = tx792; /* rule 98 */ + tx65 = tx62 + tx63; /* rule 99 */ + gx1 = 3*K*tx64*tx65; /* rule 100 */ + fx1 = -gx1; /* rule 101 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 ); - tx854 = -x2; /* rule 102 */ - tx855 = tx854 + x3; /* rule 103 */ - tx856 = tx796*tx815; /* rule 104 */ - tx857 = tx818*tx855; /* rule 105 */ - tx858 = tx856 + tx857; /* rule 106 */ - tx859 = -(tx800*tx838*tx839*tx840*tx848); /* rule 107 */ - tx860 = tx1582*tx838*tx840*tx858; /* rule 108 */ - tx861 = tx859 + tx860; /* rule 109 */ - gy1 = 3*K*tx852*tx861; /* rule 110 */ - fy1 = -gy1; /* rule 111 */ + tx66 = -x2; /* rule 103 */ + tx67 = tx66 + x3; /* rule 104 */ + tx68 = tx30*tx67; /* rule 105 */ + tx69 = tx27*tx8; /* rule 106 */ + tx70 = tx68 + tx69; /* rule 107 */ + tx71 = -(tx12*tx50*tx51*tx52*tx60); /* rule 108 */ + tx72 = tx50*tx51*tx70*tx794; /* rule 109 */ + tx73 = tx71 + tx72; /* rule 110 */ + gy1 = 3*K*tx64*tx73; /* rule 111 */ + fy1 = -gy1; /* rule 112 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 ); - tx862 = -y2; /* rule 113 */ - tx863 = tx862 + y3; /* rule 114 */ - tx864 = tx795*tx805; /* rule 115 */ - tx865 = tx796*tx863; /* rule 116 */ - tx866 = tx864 + tx865; /* rule 117 */ - tx867 = -(tx810*tx838*tx839*tx840*tx848); /* rule 118 */ - tx868 = tx1582*tx838*tx840*tx866; /* rule 119 */ - tx869 = tx867 + tx868; /* rule 120 */ - gz1 = 3*K*tx852*tx869; /* rule 121 */ - fz1 = -gz1; /* rule 122 */ + tx74 = -y2; /* rule 114 */ + tx75 = tx74 + y3; /* rule 115 */ + tx76 = tx17*tx7; /* rule 116 */ + tx77 = tx75*tx8; /* rule 117 */ + tx78 = tx76 + tx77; /* rule 118 */ + tx79 = -(tx22*tx50*tx51*tx52*tx60); /* rule 119 */ + tx80 = tx50*tx51*tx78*tx794; /* rule 120 */ + tx81 = tx79 + tx80; /* rule 121 */ + gz1 = 3*K*tx64*tx81; /* rule 122 */ + fz1 = -gz1; /* rule 123 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 ); - tx870 = -y1; /* rule 124 */ - tx871 = tx870 + y3; /* rule 125 */ - tx872 = tx805*tx810; /* rule 126 */ - tx873 = tx818*tx871; /* rule 127 */ - tx1584 = tx833; /* rule 128 */ - tx1585 = tx838; /* rule 129 */ - tx1586 = reciprocal(tx1584); /* rule 130 */ - tx874 = tx1585*tx1586; /* rule 131 */ - tx875 = tx872 + tx873; /* rule 132 */ - tx876 = -(tx1582*tx795*tx839*tx840*tx874); /* rule 133 */ - tx877 = tx1582*tx1585*tx840*tx875; /* rule 134 */ - tx878 = tx876 + tx877; /* rule 135 */ - gx2 = 3*K*tx852*tx878; /* rule 136 */ - fx2 = -gx2; /* rule 137 */ + tx82 = -y1; /* rule 125 */ + tx83 = tx82 + y3; /* rule 126 */ + tx84 = tx17*tx22; /* rule 127 */ + tx85 = tx30*tx83; /* rule 128 */ + tx796 = tx46; /* rule 129 */ + tx797 = tx50; /* rule 130 */ + tx798 = reciprocal(tx796); /* rule 131 */ + tx86 = tx797*tx798; /* rule 132 */ + tx87 = tx84 + tx85; /* rule 133 */ + tx88 = -(tx51*tx52*tx7*tx794*tx86); /* rule 134 */ + tx89 = tx51*tx794*tx797*tx87; /* rule 135 */ + tx90 = tx88 + tx89; /* rule 136 */ + gx2 = 3*K*tx64*tx90; /* rule 137 */ + fx2 = -gx2; /* rule 138 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I2, 0, fx2 ); - tx879 = -z1; /* rule 139 */ - tx880 = tx879 + z3; /* rule 140 */ - tx881 = tx793*tx818; /* rule 141 */ - tx882 = tx796*tx880; /* rule 142 */ - tx883 = tx881 + tx882; /* rule 143 */ - tx884 = -(tx1582*tx803*tx839*tx840*tx874); /* rule 144 */ - tx885 = tx1582*tx1585*tx840*tx883; /* rule 145 */ - tx886 = tx884 + tx885; /* rule 146 */ - gy2 = 3*K*tx852*tx886; /* rule 147 */ - fy2 = -gy2; /* rule 148 */ + tx91 = -z1; /* rule 140 */ + tx92 = tx91 + z3; /* rule 141 */ + tx93 = tx30*tx5; /* rule 142 */ + tx94 = tx8*tx92; /* rule 143 */ + tx95 = tx93 + tx94; /* rule 144 */ + tx96 = -(tx15*tx51*tx52*tx794*tx86); /* rule 145 */ + tx97 = tx51*tx794*tx797*tx95; /* rule 146 */ + tx98 = tx96 + tx97; /* rule 147 */ + gy2 = 3*K*tx64*tx98; /* rule 148 */ + fy2 = -gy2; /* rule 149 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I2, 1, fy2 ); - tx887 = -x1; /* rule 150 */ - tx888 = tx887 + x3; /* rule 151 */ - tx889 = tx796*tx800; /* rule 152 */ - tx890 = tx805*tx888; /* rule 153 */ - tx891 = tx889 + tx890; /* rule 154 */ - tx892 = -(tx1582*tx815*tx839*tx840*tx874); /* rule 155 */ - tx893 = tx1582*tx1585*tx840*tx891; /* rule 156 */ - tx894 = tx892 + tx893; /* rule 157 */ - gz2 = 3*K*tx852*tx894; /* rule 158 */ - fz2 = -gz2; /* rule 159 */ + tx99 = -x1; /* rule 151 */ + tx100 = tx99 + x3; /* rule 152 */ + tx101 = tx100*tx17; /* rule 153 */ + tx102 = tx12*tx8; /* rule 154 */ + tx103 = tx101 + tx102; /* rule 155 */ + tx104 = tx103*tx51*tx794*tx797; /* rule 156 */ + tx105 = -(tx27*tx51*tx52*tx794*tx86); /* rule 157 */ + tx106 = tx104 + tx105; /* rule 158 */ + gz2 = 3*K*tx106*tx64; /* rule 159 */ + fz2 = -gz2; /* rule 160 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I2, 2, fz2 ); - tx895 = tx862 + y1; /* rule 161 */ - tx896 = tx879 + z2; /* rule 162 */ - tx897 = -tx814; /* rule 163 */ - tx898 = tx818*tx895; /* rule 164 */ - tx899 = tx805*tx896; /* rule 165 */ - tx900 = tx791*y2; /* rule 166 */ - tx901 = tx790*z1; /* rule 167 */ - tx902 = y2*z1; /* rule 168 */ - tx903 = y3*z2; /* rule 169 */ - tx904 = y1*z3; /* rule 170 */ - tx1587 = tx836; /* rule 171 */ - tx1588 = tx840; /* rule 172 */ - tx1589 = reciprocal(tx1587); /* rule 173 */ - tx905 = tx1588*tx1589; /* rule 174 */ - tx906 = tx897 + tx898 + tx899 + tx900 + tx901 + tx902 + tx903 + tx904; /* rule 175 */ - tx907 = tx1585*tx1588*tx793*tx839*tx848; /* rule 176 */ - tx908 = tx1582*tx1588*tx795*tx839*tx874; /* rule 177 */ - tx909 = tx1582*tx1585*tx796*tx839*tx905; /* rule 178 */ - tx910 = tx1582*tx1585*tx1588*tx906; /* rule 179 */ - tx911 = tx907 + tx908 + tx909 + tx910; /* rule 180 */ - gx3 = 3*K*tx852*tx911; /* rule 181 */ - fx3 = -gx3; /* rule 182 */ + tx107 = tx74 + y1; /* rule 162 */ + tx108 = tx91 + z2; /* rule 163 */ + tx109 = tx108*tx17; /* rule 164 */ + tx110 = -tx26; /* rule 165 */ + tx111 = tx107*tx30; /* rule 166 */ + tx112 = tx3*y2; /* rule 167 */ + tx113 = tx2*z1; /* rule 168 */ + tx114 = y2*z1; /* rule 169 */ + tx115 = y3*z2; /* rule 170 */ + tx116 = y1*z3; /* rule 171 */ + tx117 = tx109 + tx110 + tx111 + tx112 + tx113 + tx114 + tx115 + tx116; /* rule 172 */ + tx799 = tx47; /* rule 173 */ + tx800 = tx51; /* rule 174 */ + tx801 = reciprocal(tx799); /* rule 175 */ + tx118 = tx800*tx801; /* rule 176 */ + tx119 = tx117*tx794*tx797*tx800; /* rule 177 */ + tx120 = tx5*tx52*tx60*tx797*tx800; /* rule 178 */ + tx121 = tx118*tx52*tx794*tx797*tx8; /* rule 179 */ + tx122 = tx52*tx7*tx794*tx800*tx86; /* rule 180 */ + tx123 = tx119 + tx120 + tx121 + tx122; /* rule 181 */ + gx3 = 3*K*tx123*tx64; /* rule 182 */ + fx3 = -gx3; /* rule 183 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I3, 0, fx3 ); - tx912 = tx887 + x2; /* rule 184 */ - tx913 = tx844 + z1; /* rule 185 */ - tx914 = -tx807; /* rule 186 */ - tx915 = tx818*tx912; /* rule 187 */ - tx916 = tx796*tx913; /* rule 188 */ - tx917 = tx791*x1; /* rule 189 */ - tx918 = x3*z1; /* rule 190 */ - tx919 = tx789*z2; /* rule 191 */ - tx920 = x1*z2; /* rule 192 */ - tx921 = x2*z3; /* rule 193 */ - tx922 = tx914 + tx915 + tx916 + tx917 + tx918 + tx919 + tx920 + tx921; /* rule 194 */ - tx923 = tx1585*tx1588*tx800*tx839*tx848; /* rule 195 */ - tx924 = tx1582*tx1588*tx803*tx839*tx874; /* rule 196 */ - tx925 = tx1582*tx1585*tx805*tx839*tx905; /* rule 197 */ - tx926 = tx1582*tx1585*tx1588*tx922; /* rule 198 */ - tx927 = tx923 + tx924 + tx925 + tx926; /* rule 199 */ - gy3 = 3*K*tx852*tx927; /* rule 200 */ - fy3 = -gy3; /* rule 201 */ + tx124 = tx99 + x2; /* rule 185 */ + tx125 = tx56 + z1; /* rule 186 */ + tx126 = -tx19; /* rule 187 */ + tx127 = tx124*tx30; /* rule 188 */ + tx128 = tx125*tx8; /* rule 189 */ + tx129 = tx3*x1; /* rule 190 */ + tx130 = x3*z1; /* rule 191 */ + tx131 = tx1*z2; /* rule 192 */ + tx132 = x1*z2; /* rule 193 */ + tx133 = x2*z3; /* rule 194 */ + tx134 = tx126 + tx127 + tx128 + tx129 + tx130 + tx131 + tx132 + tx133; /* rule 195 */ + tx135 = tx134*tx794*tx797*tx800; /* rule 196 */ + tx136 = tx118*tx17*tx52*tx794*tx797; /* rule 197 */ + tx137 = tx12*tx52*tx60*tx797*tx800; /* rule 198 */ + tx138 = tx15*tx52*tx794*tx800*tx86; /* rule 199 */ + tx139 = tx135 + tx136 + tx137 + tx138; /* rule 200 */ + gy3 = 3*K*tx139*tx64; /* rule 201 */ + fy3 = -gy3; /* rule 202 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I3, 1, fy3 ); - tx928 = tx854 + x1; /* rule 203 */ - tx929 = tx870 + y2; /* rule 204 */ - tx930 = -tx802; /* rule 205 */ - tx931 = tx805*tx928; /* rule 206 */ - tx932 = tx796*tx929; /* rule 207 */ - tx933 = tx790*x2; /* rule 208 */ - tx934 = tx789*y1; /* rule 209 */ - tx935 = x2*y1; /* rule 210 */ - tx936 = x3*y2; /* rule 211 */ - tx937 = x1*y3; /* rule 212 */ - tx938 = tx930 + tx931 + tx932 + tx933 + tx934 + tx935 + tx936 + tx937; /* rule 213 */ - tx939 = tx1585*tx1588*tx810*tx839*tx848; /* rule 214 */ - tx940 = tx1582*tx1588*tx815*tx839*tx874; /* rule 215 */ - tx941 = tx1582*tx1585*tx818*tx839*tx905; /* rule 216 */ - tx942 = tx1582*tx1585*tx1588*tx938; /* rule 217 */ - tx943 = tx939 + tx940 + tx941 + tx942; /* rule 218 */ - gz3 = 3*K*tx852*tx943; /* rule 219 */ - fz3 = -gz3; /* rule 220 */ + tx140 = tx66 + x1; /* rule 204 */ + tx141 = tx82 + y2; /* rule 205 */ + tx142 = -tx14; /* rule 206 */ + tx143 = tx140*tx17; /* rule 207 */ + tx144 = tx141*tx8; /* rule 208 */ + tx145 = tx2*x2; /* rule 209 */ + tx146 = tx1*y1; /* rule 210 */ + tx147 = x2*y1; /* rule 211 */ + tx148 = x3*y2; /* rule 212 */ + tx149 = x1*y3; /* rule 213 */ + tx150 = tx142 + tx143 + tx144 + tx145 + tx146 + tx147 + tx148 + tx149; /* rule 214 */ + tx151 = tx150*tx794*tx797*tx800; /* rule 215 */ + tx152 = tx118*tx30*tx52*tx794*tx797; /* rule 216 */ + tx153 = tx22*tx52*tx60*tx797*tx800; /* rule 217 */ + tx154 = tx27*tx52*tx794*tx800*tx86; /* rule 218 */ + tx155 = tx151 + tx152 + tx153 + tx154; /* rule 219 */ + gz3 = 3*K*tx155*tx64; /* rule 220 */ + fz3 = -gz3; /* rule 221 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I3, 2, fz3 ); - tx944 = tx1582*tx1585*tx1588*tx829; /* rule 222 */ - tx945 = -tx909; /* rule 223 */ - tx946 = tx944 + tx945; /* rule 224 */ - gx4 = 3*K*tx852*tx946; /* rule 225 */ - fx4 = -gx4; /* rule 226 */ + tx156 = -tx121; /* rule 223 */ + tx157 = tx42*tx794*tx797*tx800; /* rule 224 */ + tx158 = tx156 + tx157; /* rule 225 */ + gx4 = 3*K*tx158*tx64; /* rule 226 */ + fx4 = -gx4; /* rule 227 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I4, 0, fx4 ); - tx947 = tx1582*tx1585*tx1588*tx828; /* rule 228 */ - tx948 = -tx925; /* rule 229 */ - tx949 = tx947 + tx948; /* rule 230 */ - gy4 = 3*K*tx852*tx949; /* rule 231 */ - fy4 = -gy4; /* rule 232 */ + tx159 = -tx136; /* rule 229 */ + tx160 = tx39*tx794*tx797*tx800; /* rule 230 */ + tx161 = tx159 + tx160; /* rule 231 */ + gy4 = 3*K*tx161*tx64; /* rule 232 */ + fy4 = -gy4; /* rule 233 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I4, 1, fy4 ); - tx950 = tx1582*tx1585*tx1588*tx824; /* rule 234 */ - tx951 = -tx941; /* rule 235 */ - tx952 = tx950 + tx951; /* rule 236 */ - gz4 = 3*K*tx852*tx952; /* rule 237 */ - fz4 = -gz4; /* rule 238 */ + tx162 = -tx152; /* rule 235 */ + tx163 = tx37*tx794*tx797*tx800; /* rule 236 */ + tx164 = tx162 + tx163; /* rule 237 */ + gz4 = 3*K*tx164*tx64; /* rule 238 */ + fz4 = -gz4; /* rule 239 */ CHIRAL_RESTRAINT_FORCE_ACCUMULATE(I4, 2, fz4 ); #ifdef CHIRAL_RESTRAINT_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx1590 = power2(tx1581); /* rule 242 */ - tx1591 = reciprocal(tx1590); /* rule 243 */ - tx953 = tx1582*tx1591; /* rule 244 */ - tx954 = -(tx1585*tx1588*tx839*tx848); /* rule 245 */ - tx955 = -2.*tx1585*tx1588*tx793*tx848*tx849; /* rule 246 */ - tx956 = 3*tx1585*tx1588*tx819*tx839*tx953; /* rule 247 */ - tx957 = power2(tx853); /* rule 248 */ - tx958 = tx954 + tx955 + tx956; /* rule 249 */ - tx959 = 6.*K*tx842*tx957; /* rule 250 */ - tx960 = 3*K*tx852*tx958; /* rule 251 */ - dhx1x1 = tx959 + tx960; /* rule 252 */ + tx802 = power2(tx793); /* rule 243 */ + tx803 = reciprocal(tx802); /* rule 244 */ + tx165 = tx794*tx803; /* rule 245 */ + tx166 = 3*tx165*tx38*tx52*tx797*tx800; /* rule 246 */ + tx167 = -(tx52*tx60*tx797*tx800); /* rule 247 */ + tx168 = -2.*tx5*tx60*tx61*tx797*tx800; /* rule 248 */ + tx169 = tx166 + tx167 + tx168; /* rule 249 */ + tx170 = power2(tx65); /* rule 250 */ + tx171 = 6.*K*tx170*tx54; /* rule 251 */ + tx172 = 3*K*tx169*tx64; /* rule 252 */ + dhx1x1 = tx171 + tx172; /* rule 253 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx961 = -2.*tx1585*tx1588*tx800*tx848*tx858; /* rule 254 */ - tx962 = 3*tx1585*tx1588*tx822*tx839*tx953; /* rule 255 */ - tx963 = power2(tx861); /* rule 256 */ - tx964 = tx954 + tx961 + tx962; /* rule 257 */ - tx965 = 6.*K*tx842*tx963; /* rule 258 */ - tx966 = 3*K*tx852*tx964; /* rule 259 */ - dhy1y1 = tx965 + tx966; /* rule 260 */ + tx173 = 3*tx165*tx31*tx52*tx797*tx800; /* rule 255 */ + tx174 = -2.*tx12*tx60*tx70*tx797*tx800; /* rule 256 */ + tx175 = tx167 + tx173 + tx174; /* rule 257 */ + tx176 = power2(tx73); /* rule 258 */ + tx177 = 6.*K*tx176*tx54; /* rule 259 */ + tx178 = 3*K*tx175*tx64; /* rule 260 */ + dhy1y1 = tx177 + tx178; /* rule 261 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx967 = -2.*tx1585*tx1588*tx810*tx848*tx866; /* rule 262 */ - tx968 = 3*tx1585*tx1588*tx826*tx839*tx953; /* rule 263 */ - tx969 = power2(tx869); /* rule 264 */ - tx970 = tx954 + tx967 + tx968; /* rule 265 */ - tx971 = 6.*K*tx842*tx969; /* rule 266 */ - tx972 = 3*K*tx852*tx970; /* rule 267 */ - dhz1z1 = tx971 + tx972; /* rule 268 */ + tx179 = 3*tx165*tx34*tx52*tx797*tx800; /* rule 263 */ + tx180 = -2.*tx22*tx60*tx78*tx797*tx800; /* rule 264 */ + tx181 = tx167 + tx179 + tx180; /* rule 265 */ + tx182 = power2(tx81); /* rule 266 */ + tx183 = 6.*K*tx182*tx54; /* rule 267 */ + tx184 = 3*K*tx181*tx64; /* rule 268 */ + dhz1z1 = tx183 + tx184; /* rule 269 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - tx1592 = power2(tx1584); /* rule 270 */ - tx1593 = reciprocal(tx1592); /* rule 271 */ - tx973 = tx1585*tx1593; /* rule 272 */ - tx974 = -(tx1582*tx1588*tx839*tx874); /* rule 273 */ - tx975 = -2.*tx1582*tx1588*tx795*tx874*tx875; /* rule 274 */ - tx976 = 3*tx1582*tx1588*tx820*tx839*tx973; /* rule 275 */ - tx977 = power2(tx878); /* rule 276 */ - tx978 = tx974 + tx975 + tx976; /* rule 277 */ - tx979 = 6.*K*tx842*tx977; /* rule 278 */ - tx980 = 3*K*tx852*tx978; /* rule 279 */ - dhx2x2 = tx979 + tx980; /* rule 280 */ + tx804 = power2(tx796); /* rule 271 */ + tx805 = reciprocal(tx804); /* rule 272 */ + tx185 = tx797*tx805; /* rule 273 */ + tx186 = 3*tx185*tx40*tx52*tx794*tx800; /* rule 274 */ + tx187 = -(tx52*tx794*tx800*tx86); /* rule 275 */ + tx188 = -2.*tx7*tx794*tx800*tx86*tx87; /* rule 276 */ + tx189 = tx186 + tx187 + tx188; /* rule 277 */ + tx190 = power2(tx90); /* rule 278 */ + tx191 = 6.*K*tx190*tx54; /* rule 279 */ + tx192 = 3*K*tx189*tx64; /* rule 280 */ + dhx2x2 = tx191 + tx192; /* rule 281 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - tx981 = -2.*tx1582*tx1588*tx803*tx874*tx883; /* rule 282 */ - tx982 = 3*tx1582*tx1588*tx823*tx839*tx973; /* rule 283 */ - tx983 = power2(tx886); /* rule 284 */ - tx984 = tx974 + tx981 + tx982; /* rule 285 */ - tx985 = 6.*K*tx842*tx983; /* rule 286 */ - tx986 = 3*K*tx852*tx984; /* rule 287 */ - dhy2y2 = tx985 + tx986; /* rule 288 */ + tx193 = 3*tx185*tx32*tx52*tx794*tx800; /* rule 283 */ + tx194 = -2.*tx15*tx794*tx800*tx86*tx95; /* rule 284 */ + tx195 = tx187 + tx193 + tx194; /* rule 285 */ + tx196 = power2(tx98); /* rule 286 */ + tx197 = 6.*K*tx196*tx54; /* rule 287 */ + tx198 = 3*K*tx195*tx64; /* rule 288 */ + dhy2y2 = tx197 + tx198; /* rule 289 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - tx987 = -2.*tx1582*tx1588*tx815*tx874*tx891; /* rule 290 */ - tx988 = 3*tx1582*tx1588*tx827*tx839*tx973; /* rule 291 */ - tx989 = power2(tx894); /* rule 292 */ - tx990 = tx974 + tx987 + tx988; /* rule 293 */ - tx991 = 6.*K*tx842*tx989; /* rule 294 */ - tx992 = 3*K*tx852*tx990; /* rule 295 */ - dhz2z2 = tx991 + tx992; /* rule 296 */ + tx199 = 3*tx185*tx35*tx52*tx794*tx800; /* rule 291 */ + tx200 = -2.*tx103*tx27*tx794*tx800*tx86; /* rule 292 */ + tx201 = power2(tx106); /* rule 293 */ + tx202 = tx187 + tx199 + tx200; /* rule 294 */ + tx203 = 6.*K*tx201*tx54; /* rule 295 */ + tx204 = 3*K*tx202*tx64; /* rule 296 */ + dhz2z2 = tx203 + tx204; /* rule 297 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); - tx1594 = power2(tx1587); /* rule 298 */ - tx1595 = reciprocal(tx1594); /* rule 299 */ - tx993 = tx1588*tx1595; /* rule 300 */ - tx994 = 2.*tx1588*tx793*tx795*tx839*tx848*tx874; /* rule 301 */ - tx995 = -(tx1582*tx1585*tx839*tx905); /* rule 302 */ - tx996 = 2.*tx1585*tx793*tx796*tx839*tx848*tx905; /* rule 303 */ - tx997 = 2.*tx1582*tx795*tx796*tx839*tx874*tx905; /* rule 304 */ - tx998 = 2.*tx1585*tx1588*tx793*tx848*tx906; /* rule 305 */ - tx999 = 2.*tx1582*tx1588*tx795*tx874*tx906; /* rule 306 */ - tx1000 = 2.*tx1582*tx1585*tx796*tx905*tx906; /* rule 307 */ - tx1001 = 3*tx1582*tx1585*tx821*tx839*tx993; /* rule 308 */ - tx1002 = power2(tx911); /* rule 309 */ - tx1003 = tx1000 + tx1001 + tx954 + tx956 + tx974 + tx976 + tx994 + tx995 + tx996 + tx997 + tx998 + tx999; /* rule 310 */ - tx1004 = 6.*K*tx1002*tx842; /* rule 311 */ - tx1005 = 3*K*tx1003*tx852; /* rule 312 */ - dhx3x3 = tx1004 + tx1005; /* rule 313 */ + tx806 = power2(tx799); /* rule 299 */ + tx807 = reciprocal(tx806); /* rule 300 */ + tx205 = tx800*tx807; /* rule 301 */ + tx206 = -(tx118*tx52*tx794*tx797); /* rule 302 */ + tx207 = 3*tx205*tx41*tx52*tx794*tx797; /* rule 303 */ + tx208 = 2.*tx117*tx5*tx60*tx797*tx800; /* rule 304 */ + tx209 = 2.*tx117*tx118*tx794*tx797*tx8; /* rule 305 */ + tx210 = 2.*tx118*tx5*tx52*tx60*tx797*tx8; /* rule 306 */ + tx211 = 2.*tx117*tx7*tx794*tx800*tx86; /* rule 307 */ + tx212 = 2.*tx5*tx52*tx60*tx7*tx800*tx86; /* rule 308 */ + tx213 = 2.*tx118*tx52*tx7*tx794*tx8*tx86; /* rule 309 */ + tx214 = power2(tx123); /* rule 310 */ + tx215 = tx166 + tx167 + tx186 + tx187 + tx206 + tx207 + tx208 + tx209 + tx210 + tx211 + tx212 + tx213; /* rule 311 */ + tx216 = 6.*K*tx214*tx54; /* rule 312 */ + tx217 = 3*K*tx215*tx64; /* rule 313 */ + dhx3x3 = tx216 + tx217; /* rule 314 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 0, dhx3x3); - tx1006 = 2.*tx1588*tx800*tx803*tx839*tx848*tx874; /* rule 315 */ - tx1007 = 2.*tx1585*tx800*tx805*tx839*tx848*tx905; /* rule 316 */ - tx1008 = 2.*tx1582*tx803*tx805*tx839*tx874*tx905; /* rule 317 */ - tx1009 = 2.*tx1585*tx1588*tx800*tx848*tx922; /* rule 318 */ - tx1010 = 2.*tx1582*tx1588*tx803*tx874*tx922; /* rule 319 */ - tx1011 = 2.*tx1582*tx1585*tx805*tx905*tx922; /* rule 320 */ - tx1012 = 3*tx1582*tx1585*tx825*tx839*tx993; /* rule 321 */ - tx1013 = power2(tx927); /* rule 322 */ - tx1014 = tx1006 + tx1007 + tx1008 + tx1009 + tx1010 + tx1011 + tx1012 + tx954 + tx962 + tx974 + tx982 + tx995; /* rule 323 */ - tx1015 = 6.*K*tx1013*tx842; /* rule 324 */ - tx1016 = 3*K*tx1014*tx852; /* rule 325 */ - dhy3y3 = tx1015 + tx1016; /* rule 326 */ + tx218 = 2.*tx118*tx134*tx17*tx794*tx797; /* rule 316 */ + tx219 = 3*tx205*tx33*tx52*tx794*tx797; /* rule 317 */ + tx220 = 2.*tx12*tx134*tx60*tx797*tx800; /* rule 318 */ + tx221 = 2.*tx118*tx12*tx17*tx52*tx60*tx797; /* rule 319 */ + tx222 = 2.*tx134*tx15*tx794*tx800*tx86; /* rule 320 */ + tx223 = 2.*tx118*tx15*tx17*tx52*tx794*tx86; /* rule 321 */ + tx224 = 2.*tx12*tx15*tx52*tx60*tx800*tx86; /* rule 322 */ + tx225 = power2(tx139); /* rule 323 */ + tx226 = tx167 + tx173 + tx187 + tx193 + tx206 + tx218 + tx219 + tx220 + tx221 + tx222 + tx223 + tx224; /* rule 324 */ + tx227 = 6.*K*tx225*tx54; /* rule 325 */ + tx228 = 3*K*tx226*tx64; /* rule 326 */ + dhy3y3 = tx227 + tx228; /* rule 327 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 1, dhy3y3); - tx1017 = 2.*tx1588*tx810*tx815*tx839*tx848*tx874; /* rule 328 */ - tx1018 = 2.*tx1585*tx810*tx818*tx839*tx848*tx905; /* rule 329 */ - tx1019 = 2.*tx1582*tx815*tx818*tx839*tx874*tx905; /* rule 330 */ - tx1020 = 2.*tx1585*tx1588*tx810*tx848*tx938; /* rule 331 */ - tx1021 = 2.*tx1582*tx1588*tx815*tx874*tx938; /* rule 332 */ - tx1022 = 2.*tx1582*tx1585*tx818*tx905*tx938; /* rule 333 */ - tx1023 = 3*tx1582*tx1585*tx830*tx839*tx993; /* rule 334 */ - tx1024 = power2(tx943); /* rule 335 */ - tx1025 = tx1017 + tx1018 + tx1019 + tx1020 + tx1021 + tx1022 + tx1023 + tx954 + tx968 + tx974 + tx988 + tx995; /* rule 336 */ - tx1026 = 6.*K*tx1024*tx842; /* rule 337 */ - tx1027 = 3*K*tx1025*tx852; /* rule 338 */ - dhz3z3 = tx1026 + tx1027; /* rule 339 */ + tx229 = 2.*tx118*tx150*tx30*tx794*tx797; /* rule 329 */ + tx230 = 3*tx205*tx36*tx52*tx794*tx797; /* rule 330 */ + tx231 = 2.*tx150*tx22*tx60*tx797*tx800; /* rule 331 */ + tx232 = 2.*tx118*tx22*tx30*tx52*tx60*tx797; /* rule 332 */ + tx233 = 2.*tx150*tx27*tx794*tx800*tx86; /* rule 333 */ + tx234 = 2.*tx118*tx27*tx30*tx52*tx794*tx86; /* rule 334 */ + tx235 = 2.*tx22*tx27*tx52*tx60*tx800*tx86; /* rule 335 */ + tx236 = power2(tx155); /* rule 336 */ + tx237 = tx167 + tx179 + tx187 + tx199 + tx206 + tx229 + tx230 + tx231 + tx232 + tx233 + tx234 + tx235; /* rule 337 */ + tx238 = 6.*K*tx236*tx54; /* rule 338 */ + tx239 = 3*K*tx237*tx64; /* rule 339 */ + dhz3z3 = tx238 + tx239; /* rule 340 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I3, 2, dhz3z3); - tx1028 = -2.*tx1582*tx1585*tx835*tx905; /* rule 341 */ - tx1029 = power2(tx946); /* rule 342 */ - tx1030 = tx1001 + tx1028 + tx995; /* rule 343 */ - tx1031 = 6.*K*tx1029*tx842; /* rule 344 */ - tx1032 = 3*K*tx1030*tx852; /* rule 345 */ - dhx4x4 = tx1031 + tx1032; /* rule 346 */ + tx240 = -2.*tx118*tx48*tx794*tx797; /* rule 342 */ + tx241 = power2(tx158); /* rule 343 */ + tx242 = tx206 + tx207 + tx240; /* rule 344 */ + tx243 = 6.*K*tx241*tx54; /* rule 345 */ + tx244 = 3*K*tx242*tx64; /* rule 346 */ + dhx4x4 = tx243 + tx244; /* rule 347 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 0, dhx4x4); - tx1033 = -2.*tx1582*tx1585*tx834*tx905; /* rule 348 */ - tx1034 = power2(tx949); /* rule 349 */ - tx1035 = tx1012 + tx1033 + tx995; /* rule 350 */ - tx1036 = 6.*K*tx1034*tx842; /* rule 351 */ - tx1037 = 3*K*tx1035*tx852; /* rule 352 */ - dhy4y4 = tx1036 + tx1037; /* rule 353 */ + tx245 = -2.*tx118*tx45*tx794*tx797; /* rule 349 */ + tx246 = power2(tx161); /* rule 350 */ + tx247 = tx206 + tx219 + tx245; /* rule 351 */ + tx248 = 6.*K*tx246*tx54; /* rule 352 */ + tx249 = 3*K*tx247*tx64; /* rule 353 */ + dhy4y4 = tx248 + tx249; /* rule 354 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I4, 1, I4, 1, dhy4y4); - tx1038 = -2.*tx1582*tx1585*tx831*tx905; /* rule 355 */ - tx1039 = power2(tx952); /* rule 356 */ - tx1040 = tx1023 + tx1038 + tx995; /* rule 357 */ - tx1041 = 6.*K*tx1039*tx842; /* rule 358 */ - tx1042 = 3*K*tx1040*tx852; /* rule 359 */ - dhz4z4 = tx1041 + tx1042; /* rule 360 */ + tx250 = -2.*tx118*tx43*tx794*tx797; /* rule 356 */ + tx251 = power2(tx164); /* rule 357 */ + tx252 = tx206 + tx230 + tx250; /* rule 358 */ + tx253 = 6.*K*tx251*tx54; /* rule 359 */ + tx254 = 3*K*tx252*tx64; /* rule 360 */ + dhz4z4 = tx253 + tx254; /* rule 361 */ CHIRAL_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I4, 2, I4, 2, dhz4z4); #ifdef CHIRAL_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - tx1043 = -(tx1585*tx1588*tx800*tx848*tx849); /* rule 364 */ - tx1044 = -(tx1585*tx1588*tx793*tx848*tx858); /* rule 365 */ - tx1045 = 3*tx1585*tx1588*tx793*tx800*tx839*tx953; /* rule 366 */ - tx1046 = tx1043 + tx1044 + tx1045; /* rule 367 */ - tx1047 = 3*K*tx1046*tx852; /* rule 368 */ - tx1048 = 6.*K*tx842*tx853*tx861; /* rule 369 */ - ohx1y1 = tx1047 + tx1048; /* rule 370 */ + tx255 = 3*tx12*tx165*tx5*tx52*tx797*tx800; /* rule 365 */ + tx256 = -(tx12*tx60*tx61*tx797*tx800); /* rule 366 */ + tx257 = -(tx5*tx60*tx70*tx797*tx800); /* rule 367 */ + tx258 = tx255 + tx256 + tx257; /* rule 368 */ + tx259 = 3*K*tx258*tx64; /* rule 369 */ + tx260 = 6.*K*tx54*tx65*tx73; /* rule 370 */ + ohx1y1 = tx259 + tx260; /* rule 371 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tx1049 = -(tx1585*tx1588*tx810*tx848*tx849); /* rule 372 */ - tx1050 = -(tx1585*tx1588*tx793*tx848*tx866); /* rule 373 */ - tx1051 = 3*tx1585*tx1588*tx793*tx810*tx839*tx953; /* rule 374 */ - tx1052 = tx1049 + tx1050 + tx1051; /* rule 375 */ - tx1053 = 3*K*tx1052*tx852; /* rule 376 */ - tx1054 = 6.*K*tx842*tx853*tx869; /* rule 377 */ - ohx1z1 = tx1053 + tx1054; /* rule 378 */ + tx261 = 3*tx165*tx22*tx5*tx52*tx797*tx800; /* rule 373 */ + tx262 = -(tx22*tx60*tx61*tx797*tx800); /* rule 374 */ + tx263 = -(tx5*tx60*tx78*tx797*tx800); /* rule 375 */ + tx264 = tx261 + tx262 + tx263; /* rule 376 */ + tx265 = 3*K*tx264*tx64; /* rule 377 */ + tx266 = 6.*K*tx54*tx65*tx81; /* rule 378 */ + ohx1z1 = tx265 + tx266; /* rule 379 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx1055 = tx1588*tx793*tx795*tx839*tx848*tx874; /* rule 380 */ - tx1056 = -(tx1582*tx1588*tx795*tx849*tx874); /* rule 381 */ - tx1057 = -(tx1585*tx1588*tx793*tx848*tx875); /* rule 382 */ - tx1058 = tx1055 + tx1056 + tx1057; /* rule 383 */ - tx1059 = 3*K*tx1058*tx852; /* rule 384 */ - tx1060 = 6.*K*tx842*tx853*tx878; /* rule 385 */ - ohx1x2 = tx1059 + tx1060; /* rule 386 */ + tx267 = tx5*tx52*tx60*tx7*tx800*tx86; /* rule 381 */ + tx268 = -(tx61*tx7*tx794*tx800*tx86); /* rule 382 */ + tx269 = -(tx5*tx60*tx797*tx800*tx87); /* rule 383 */ + tx270 = tx267 + tx268 + tx269; /* rule 384 */ + tx271 = 3*K*tx270*tx64; /* rule 385 */ + tx272 = 6.*K*tx54*tx65*tx90; /* rule 386 */ + ohx1x2 = tx271 + tx272; /* rule 387 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tx1061 = tx1582*tx1585*tx1588*tx818; /* rule 388 */ - tx1062 = tx1588*tx793*tx803*tx839*tx848*tx874; /* rule 389 */ - tx1063 = -(tx1582*tx1588*tx803*tx849*tx874); /* rule 390 */ - tx1064 = -(tx1585*tx1588*tx793*tx848*tx883); /* rule 391 */ - tx1065 = tx1061 + tx1062 + tx1063 + tx1064; /* rule 392 */ - tx1066 = 3*K*tx1065*tx852; /* rule 393 */ - tx1067 = 6.*K*tx842*tx853*tx886; /* rule 394 */ - ohx1y2 = tx1066 + tx1067; /* rule 395 */ + tx273 = tx30*tx794*tx797*tx800; /* rule 389 */ + tx274 = tx15*tx5*tx52*tx60*tx800*tx86; /* rule 390 */ + tx275 = -(tx15*tx61*tx794*tx800*tx86); /* rule 391 */ + tx276 = -(tx5*tx60*tx797*tx800*tx95); /* rule 392 */ + tx277 = tx273 + tx274 + tx275 + tx276; /* rule 393 */ + tx278 = 3*K*tx277*tx64; /* rule 394 */ + tx279 = 6.*K*tx54*tx65*tx98; /* rule 395 */ + ohx1y2 = tx278 + tx279; /* rule 396 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - tx1068 = -y4; /* rule 397 */ - tx1069 = tx1068 + y3; /* rule 398 */ - tx1070 = tx1069*tx1582*tx1585*tx1588; /* rule 399 */ - tx1071 = tx1588*tx793*tx815*tx839*tx848*tx874; /* rule 400 */ - tx1072 = -(tx1582*tx1588*tx815*tx849*tx874); /* rule 401 */ - tx1073 = -(tx1585*tx1588*tx793*tx848*tx891); /* rule 402 */ - tx1074 = tx1070 + tx1071 + tx1072 + tx1073; /* rule 403 */ - tx1075 = 3*K*tx1074*tx852; /* rule 404 */ - tx1076 = 6.*K*tx842*tx853*tx894; /* rule 405 */ - ohx1z2 = tx1075 + tx1076; /* rule 406 */ + tx280 = -y4; /* rule 398 */ + tx281 = tx280 + y3; /* rule 399 */ + tx282 = tx281*tx794*tx797*tx800; /* rule 400 */ + tx283 = -(tx103*tx5*tx60*tx797*tx800); /* rule 401 */ + tx284 = tx27*tx5*tx52*tx60*tx800*tx86; /* rule 402 */ + tx285 = -(tx27*tx61*tx794*tx800*tx86); /* rule 403 */ + tx286 = tx282 + tx283 + tx284 + tx285; /* rule 404 */ + tx287 = 3*K*tx286*tx64; /* rule 405 */ + tx288 = 6.*K*tx106*tx54*tx65; /* rule 406 */ + ohx1z2 = tx287 + tx288; /* rule 407 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - tx1077 = -tx1055; /* rule 408 */ - tx1078 = tx1585*tx1588*tx839*tx848; /* rule 409 */ - tx1079 = tx1585*tx1588*tx793*tx848*tx849; /* rule 410 */ - tx1080 = tx1582*tx1588*tx795*tx849*tx874; /* rule 411 */ - tx1081 = -(tx1585*tx793*tx796*tx839*tx848*tx905); /* rule 412 */ - tx1082 = tx1582*tx1585*tx796*tx849*tx905; /* rule 413 */ - tx1083 = -(tx1585*tx1588*tx793*tx848*tx906); /* rule 414 */ - tx1084 = -3*tx1585*tx1588*tx819*tx839*tx953; /* rule 415 */ - tx1085 = tx1077 + tx1078 + tx1079 + tx1080 + tx1081 + tx1082 + tx1083 + tx1084; /* rule 416 */ - tx1086 = 3*K*tx1085*tx852; /* rule 417 */ - tx1087 = 6.*K*tx842*tx853*tx911; /* rule 418 */ - ohx1x3 = tx1086 + tx1087; /* rule 419 */ + tx289 = -tx267; /* rule 409 */ + tx290 = -3*tx165*tx38*tx52*tx797*tx800; /* rule 410 */ + tx291 = -(tx117*tx5*tx60*tx797*tx800); /* rule 411 */ + tx292 = tx52*tx60*tx797*tx800; /* rule 412 */ + tx293 = tx5*tx60*tx61*tx797*tx800; /* rule 413 */ + tx294 = -(tx118*tx5*tx52*tx60*tx797*tx8); /* rule 414 */ + tx295 = tx118*tx61*tx794*tx797*tx8; /* rule 415 */ + tx296 = tx61*tx7*tx794*tx800*tx86; /* rule 416 */ + tx297 = tx289 + tx290 + tx291 + tx292 + tx293 + tx294 + tx295 + tx296; /* rule 417 */ + tx298 = 3*K*tx297*tx64; /* rule 418 */ + tx299 = 6.*K*tx123*tx54*tx65; /* rule 419 */ + ohx1x3 = tx298 + tx299; /* rule 420 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 0, ohx1x3); - tx1088 = -z4; /* rule 421 */ - tx1089 = tx1088 + z2; /* rule 422 */ - tx1090 = -tx1062; /* rule 423 */ - tx1091 = tx1089*tx1582*tx1585*tx1588; /* rule 424 */ - tx1092 = tx1585*tx1588*tx800*tx848*tx849; /* rule 425 */ - tx1093 = tx1582*tx1588*tx803*tx849*tx874; /* rule 426 */ - tx1094 = -(tx1585*tx793*tx805*tx839*tx848*tx905); /* rule 427 */ - tx1095 = tx1582*tx1585*tx805*tx849*tx905; /* rule 428 */ - tx1096 = -(tx1585*tx1588*tx793*tx848*tx922); /* rule 429 */ - tx1097 = -3*tx1585*tx1588*tx793*tx800*tx839*tx953; /* rule 430 */ - tx1098 = tx1090 + tx1091 + tx1092 + tx1093 + tx1094 + tx1095 + tx1096 + tx1097; /* rule 431 */ - tx1099 = 3*K*tx1098*tx852; /* rule 432 */ - tx1100 = 6.*K*tx842*tx853*tx927; /* rule 433 */ - ohx1y3 = tx1099 + tx1100; /* rule 434 */ + tx300 = -z4; /* rule 422 */ + tx301 = tx300 + z2; /* rule 423 */ + tx302 = -tx274; /* rule 424 */ + tx303 = tx301*tx794*tx797*tx800; /* rule 425 */ + tx304 = -3*tx12*tx165*tx5*tx52*tx797*tx800; /* rule 426 */ + tx305 = -(tx134*tx5*tx60*tx797*tx800); /* rule 427 */ + tx306 = -(tx118*tx17*tx5*tx52*tx60*tx797); /* rule 428 */ + tx307 = tx118*tx17*tx61*tx794*tx797; /* rule 429 */ + tx308 = tx12*tx60*tx61*tx797*tx800; /* rule 430 */ + tx309 = tx15*tx61*tx794*tx800*tx86; /* rule 431 */ + tx310 = tx302 + tx303 + tx304 + tx305 + tx306 + tx307 + tx308 + tx309; /* rule 432 */ + tx311 = 3*K*tx310*tx64; /* rule 433 */ + tx312 = 6.*K*tx139*tx54*tx65; /* rule 434 */ + ohx1y3 = tx311 + tx312; /* rule 435 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 1, ohx1y3); - tx1101 = tx862 + y4; /* rule 436 */ - tx1102 = -tx1071; /* rule 437 */ - tx1103 = tx1101*tx1582*tx1585*tx1588; /* rule 438 */ - tx1104 = tx1585*tx1588*tx810*tx848*tx849; /* rule 439 */ - tx1105 = tx1582*tx1588*tx815*tx849*tx874; /* rule 440 */ - tx1106 = tx1582*tx1585*tx818*tx849*tx905; /* rule 441 */ - tx1107 = -(tx1585*tx839*tx848*tx881*tx905); /* rule 442 */ - tx1108 = -(tx1585*tx1588*tx793*tx848*tx938); /* rule 443 */ - tx1109 = -3*tx1585*tx1588*tx793*tx810*tx839*tx953; /* rule 444 */ - tx1110 = tx1102 + tx1103 + tx1104 + tx1105 + tx1106 + tx1107 + tx1108 + tx1109; /* rule 445 */ - tx1111 = 3*K*tx1110*tx852; /* rule 446 */ - tx1112 = 6.*K*tx842*tx853*tx943; /* rule 447 */ - ohx1z3 = tx1111 + tx1112; /* rule 448 */ + tx313 = tx74 + y4; /* rule 437 */ + tx314 = -tx284; /* rule 438 */ + tx315 = tx313*tx794*tx797*tx800; /* rule 439 */ + tx316 = -3*tx165*tx22*tx5*tx52*tx797*tx800; /* rule 440 */ + tx317 = -(tx150*tx5*tx60*tx797*tx800); /* rule 441 */ + tx318 = tx118*tx30*tx61*tx794*tx797; /* rule 442 */ + tx319 = tx22*tx60*tx61*tx797*tx800; /* rule 443 */ + tx320 = tx27*tx61*tx794*tx800*tx86; /* rule 444 */ + tx321 = -(tx118*tx52*tx60*tx797*tx93); /* rule 445 */ + tx322 = tx314 + tx315 + tx316 + tx317 + tx318 + tx319 + tx320 + tx321; /* rule 446 */ + tx323 = 3*K*tx322*tx64; /* rule 447 */ + tx324 = 6.*K*tx155*tx54*tx65; /* rule 448 */ + ohx1z3 = tx323 + tx324; /* rule 449 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 2, ohx1z3); - tx1113 = -tx1082; /* rule 450 */ - tx1114 = -(tx1585*tx1588*tx793*tx829*tx848); /* rule 451 */ - tx1115 = tx1585*tx793*tx796*tx839*tx848*tx905; /* rule 452 */ - tx1116 = tx1113 + tx1114 + tx1115; /* rule 453 */ - tx1117 = 3*K*tx1116*tx852; /* rule 454 */ - tx1118 = 6.*K*tx842*tx853*tx946; /* rule 455 */ - ohx1x4 = tx1117 + tx1118; /* rule 456 */ + tx325 = -tx295; /* rule 451 */ + tx326 = -(tx42*tx5*tx60*tx797*tx800); /* rule 452 */ + tx327 = tx118*tx5*tx52*tx60*tx797*tx8; /* rule 453 */ + tx328 = tx325 + tx326 + tx327; /* rule 454 */ + tx329 = 3*K*tx328*tx64; /* rule 455 */ + tx330 = 6.*K*tx158*tx54*tx65; /* rule 456 */ + ohx1x4 = tx329 + tx330; /* rule 457 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 0, ohx1x4); - tx1119 = -tx1095; /* rule 458 */ - tx1120 = tx1582*tx1585*tx1588*tx845; /* rule 459 */ - tx1121 = -(tx1585*tx1588*tx793*tx828*tx848); /* rule 460 */ - tx1122 = tx1585*tx793*tx805*tx839*tx848*tx905; /* rule 461 */ - tx1123 = tx1119 + tx1120 + tx1121 + tx1122; /* rule 462 */ - tx1124 = 3*K*tx1123*tx852; /* rule 463 */ - tx1125 = 6.*K*tx842*tx853*tx949; /* rule 464 */ - ohx1y4 = tx1124 + tx1125; /* rule 465 */ + tx331 = -tx307; /* rule 459 */ + tx332 = tx57*tx794*tx797*tx800; /* rule 460 */ + tx333 = -(tx39*tx5*tx60*tx797*tx800); /* rule 461 */ + tx334 = tx118*tx17*tx5*tx52*tx60*tx797; /* rule 462 */ + tx335 = tx331 + tx332 + tx333 + tx334; /* rule 463 */ + tx336 = 3*K*tx335*tx64; /* rule 464 */ + tx337 = 6.*K*tx161*tx54*tx65; /* rule 465 */ + ohx1y4 = tx336 + tx337; /* rule 466 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 1, ohx1y4); - tx1126 = -tx1106; /* rule 467 */ - tx1127 = tx1582*tx1585*tx1588*tx803; /* rule 468 */ - tx1128 = -(tx1585*tx1588*tx793*tx824*tx848); /* rule 469 */ - tx1129 = tx1585*tx839*tx848*tx881*tx905; /* rule 470 */ - tx1130 = tx1126 + tx1127 + tx1128 + tx1129; /* rule 471 */ - tx1131 = 3*K*tx1130*tx852; /* rule 472 */ - tx1132 = 6.*K*tx842*tx853*tx952; /* rule 473 */ - ohx1z4 = tx1131 + tx1132; /* rule 474 */ + tx338 = -tx318; /* rule 468 */ + tx339 = tx15*tx794*tx797*tx800; /* rule 469 */ + tx340 = -(tx37*tx5*tx60*tx797*tx800); /* rule 470 */ + tx341 = tx118*tx52*tx60*tx797*tx93; /* rule 471 */ + tx342 = tx338 + tx339 + tx340 + tx341; /* rule 472 */ + tx343 = 3*K*tx342*tx64; /* rule 473 */ + tx344 = 6.*K*tx164*tx54*tx65; /* rule 474 */ + ohx1z4 = tx343 + tx344; /* rule 475 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 2, ohx1z4); - tx1133 = -(tx1585*tx1588*tx810*tx848*tx858); /* rule 476 */ - tx1134 = -(tx1585*tx1588*tx800*tx848*tx866); /* rule 477 */ - tx1135 = 3*tx1585*tx1588*tx800*tx810*tx839*tx953; /* rule 478 */ - tx1136 = tx1133 + tx1134 + tx1135; /* rule 479 */ - tx1137 = 3*K*tx1136*tx852; /* rule 480 */ - tx1138 = 6.*K*tx842*tx861*tx869; /* rule 481 */ - ohy1z1 = tx1137 + tx1138; /* rule 482 */ + tx345 = 3*tx12*tx165*tx22*tx52*tx797*tx800; /* rule 477 */ + tx346 = -(tx22*tx60*tx70*tx797*tx800); /* rule 478 */ + tx347 = -(tx12*tx60*tx78*tx797*tx800); /* rule 479 */ + tx348 = tx345 + tx346 + tx347; /* rule 480 */ + tx349 = 3*K*tx348*tx64; /* rule 481 */ + tx350 = 6.*K*tx54*tx73*tx81; /* rule 482 */ + ohy1z1 = tx349 + tx350; /* rule 483 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - tx1139 = tx1088 + z3; /* rule 484 */ - tx1140 = tx1139*tx1582*tx1585*tx1588; /* rule 485 */ - tx1141 = tx1588*tx795*tx800*tx839*tx848*tx874; /* rule 486 */ - tx1142 = -(tx1582*tx1588*tx795*tx858*tx874); /* rule 487 */ - tx1143 = -(tx1585*tx1588*tx800*tx848*tx875); /* rule 488 */ - tx1144 = tx1140 + tx1141 + tx1142 + tx1143; /* rule 489 */ - tx1145 = 3*K*tx1144*tx852; /* rule 490 */ - tx1146 = 6.*K*tx842*tx861*tx878; /* rule 491 */ - ohy1x2 = tx1145 + tx1146; /* rule 492 */ + tx351 = tx300 + z3; /* rule 485 */ + tx352 = tx351*tx794*tx797*tx800; /* rule 486 */ + tx353 = tx12*tx52*tx60*tx7*tx800*tx86; /* rule 487 */ + tx354 = -(tx7*tx70*tx794*tx800*tx86); /* rule 488 */ + tx355 = -(tx12*tx60*tx797*tx800*tx87); /* rule 489 */ + tx356 = tx352 + tx353 + tx354 + tx355; /* rule 490 */ + tx357 = 3*K*tx356*tx64; /* rule 491 */ + tx358 = 6.*K*tx54*tx73*tx90; /* rule 492 */ + ohy1x2 = tx357 + tx358; /* rule 493 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx1147 = tx1588*tx800*tx803*tx839*tx848*tx874; /* rule 494 */ - tx1148 = -(tx1582*tx1588*tx803*tx858*tx874); /* rule 495 */ - tx1149 = -(tx1585*tx1588*tx800*tx848*tx883); /* rule 496 */ - tx1150 = tx1147 + tx1148 + tx1149; /* rule 497 */ - tx1151 = 3*K*tx1150*tx852; /* rule 498 */ - tx1152 = 6.*K*tx842*tx861*tx886; /* rule 499 */ - ohy1y2 = tx1151 + tx1152; /* rule 500 */ + tx359 = tx12*tx15*tx52*tx60*tx800*tx86; /* rule 495 */ + tx360 = -(tx15*tx70*tx794*tx800*tx86); /* rule 496 */ + tx361 = -(tx12*tx60*tx797*tx800*tx95); /* rule 497 */ + tx362 = tx359 + tx360 + tx361; /* rule 498 */ + tx363 = 3*K*tx362*tx64; /* rule 499 */ + tx364 = 6.*K*tx54*tx73*tx98; /* rule 500 */ + ohy1y2 = tx363 + tx364; /* rule 501 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - tx1153 = tx1582*tx1585*tx1588*tx796; /* rule 502 */ - tx1154 = tx1588*tx800*tx815*tx839*tx848*tx874; /* rule 503 */ - tx1155 = -(tx1582*tx1588*tx815*tx858*tx874); /* rule 504 */ - tx1156 = -(tx1585*tx1588*tx800*tx848*tx891); /* rule 505 */ - tx1157 = tx1153 + tx1154 + tx1155 + tx1156; /* rule 506 */ - tx1158 = 3*K*tx1157*tx852; /* rule 507 */ - tx1159 = 6.*K*tx842*tx861*tx894; /* rule 508 */ - ohy1z2 = tx1158 + tx1159; /* rule 509 */ + tx365 = -(tx103*tx12*tx60*tx797*tx800); /* rule 503 */ + tx366 = tx794*tx797*tx8*tx800; /* rule 504 */ + tx367 = tx12*tx27*tx52*tx60*tx800*tx86; /* rule 505 */ + tx368 = -(tx27*tx70*tx794*tx800*tx86); /* rule 506 */ + tx369 = tx365 + tx366 + tx367 + tx368; /* rule 507 */ + tx370 = 3*K*tx369*tx64; /* rule 508 */ + tx371 = 6.*K*tx106*tx54*tx73; /* rule 509 */ + ohy1z2 = tx370 + tx371; /* rule 510 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - tx1160 = tx844 + z4; /* rule 511 */ - tx1161 = -tx1141; /* rule 512 */ - tx1162 = tx1160*tx1582*tx1585*tx1588; /* rule 513 */ - tx1163 = tx1585*tx1588*tx793*tx848*tx858; /* rule 514 */ - tx1164 = tx1582*tx1588*tx795*tx858*tx874; /* rule 515 */ - tx1165 = tx1582*tx1585*tx796*tx858*tx905; /* rule 516 */ - tx1166 = -(tx1585*tx839*tx848*tx889*tx905); /* rule 517 */ - tx1167 = -(tx1585*tx1588*tx800*tx848*tx906); /* rule 518 */ - tx1168 = tx1097 + tx1161 + tx1162 + tx1163 + tx1164 + tx1165 + tx1166 + tx1167; /* rule 519 */ - tx1169 = 3*K*tx1168*tx852; /* rule 520 */ - tx1170 = 6.*K*tx842*tx861*tx911; /* rule 521 */ - ohy1x3 = tx1169 + tx1170; /* rule 522 */ + tx372 = tx56 + z4; /* rule 512 */ + tx373 = -tx353; /* rule 513 */ + tx374 = tx372*tx794*tx797*tx800; /* rule 514 */ + tx375 = -(tx117*tx12*tx60*tx797*tx800); /* rule 515 */ + tx376 = -(tx102*tx118*tx52*tx60*tx797); /* rule 516 */ + tx377 = tx5*tx60*tx70*tx797*tx800; /* rule 517 */ + tx378 = tx118*tx70*tx794*tx797*tx8; /* rule 518 */ + tx379 = tx7*tx70*tx794*tx800*tx86; /* rule 519 */ + tx380 = tx304 + tx373 + tx374 + tx375 + tx376 + tx377 + tx378 + tx379; /* rule 520 */ + tx381 = 3*K*tx380*tx64; /* rule 521 */ + tx382 = 6.*K*tx123*tx54*tx73; /* rule 522 */ + ohy1x3 = tx381 + tx382; /* rule 523 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 0, ohy1x3); - tx1171 = -tx1147; /* rule 524 */ - tx1172 = tx1585*tx1588*tx800*tx848*tx858; /* rule 525 */ - tx1173 = tx1582*tx1588*tx803*tx858*tx874; /* rule 526 */ - tx1174 = -(tx1585*tx800*tx805*tx839*tx848*tx905); /* rule 527 */ - tx1175 = tx1582*tx1585*tx805*tx858*tx905; /* rule 528 */ - tx1176 = -(tx1585*tx1588*tx800*tx848*tx922); /* rule 529 */ - tx1177 = -3*tx1585*tx1588*tx822*tx839*tx953; /* rule 530 */ - tx1178 = tx1078 + tx1171 + tx1172 + tx1173 + tx1174 + tx1175 + tx1176 + tx1177; /* rule 531 */ - tx1179 = 3*K*tx1178*tx852; /* rule 532 */ - tx1180 = 6.*K*tx842*tx861*tx927; /* rule 533 */ - ohy1y3 = tx1179 + tx1180; /* rule 534 */ + tx383 = -tx359; /* rule 525 */ + tx384 = -3*tx165*tx31*tx52*tx797*tx800; /* rule 526 */ + tx385 = -(tx12*tx134*tx60*tx797*tx800); /* rule 527 */ + tx386 = -(tx118*tx12*tx17*tx52*tx60*tx797); /* rule 528 */ + tx387 = tx118*tx17*tx70*tx794*tx797; /* rule 529 */ + tx388 = tx12*tx60*tx70*tx797*tx800; /* rule 530 */ + tx389 = tx15*tx70*tx794*tx800*tx86; /* rule 531 */ + tx390 = tx292 + tx383 + tx384 + tx385 + tx386 + tx387 + tx388 + tx389; /* rule 532 */ + tx391 = 3*K*tx390*tx64; /* rule 533 */ + tx392 = 6.*K*tx139*tx54*tx73; /* rule 534 */ + ohy1y3 = tx391 + tx392; /* rule 535 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 1, ohy1y3); - tx1181 = -x4; /* rule 536 */ - tx1182 = tx1181 + x2; /* rule 537 */ - tx1183 = -tx1154; /* rule 538 */ - tx1184 = tx1182*tx1582*tx1585*tx1588; /* rule 539 */ - tx1185 = tx1585*tx1588*tx810*tx848*tx858; /* rule 540 */ - tx1186 = tx1582*tx1588*tx815*tx858*tx874; /* rule 541 */ - tx1187 = -(tx1585*tx800*tx818*tx839*tx848*tx905); /* rule 542 */ - tx1188 = tx1582*tx1585*tx818*tx858*tx905; /* rule 543 */ - tx1189 = -(tx1585*tx1588*tx800*tx848*tx938); /* rule 544 */ - tx1190 = -3*tx1585*tx1588*tx800*tx810*tx839*tx953; /* rule 545 */ - tx1191 = tx1183 + tx1184 + tx1185 + tx1186 + tx1187 + tx1188 + tx1189 + tx1190; /* rule 546 */ - tx1192 = 3*K*tx1191*tx852; /* rule 547 */ - tx1193 = 6.*K*tx842*tx861*tx943; /* rule 548 */ - ohy1z3 = tx1192 + tx1193; /* rule 549 */ + tx393 = -x4; /* rule 537 */ + tx394 = tx393 + x2; /* rule 538 */ + tx395 = -tx367; /* rule 539 */ + tx396 = tx394*tx794*tx797*tx800; /* rule 540 */ + tx397 = -3*tx12*tx165*tx22*tx52*tx797*tx800; /* rule 541 */ + tx398 = -(tx12*tx150*tx60*tx797*tx800); /* rule 542 */ + tx399 = -(tx118*tx12*tx30*tx52*tx60*tx797); /* rule 543 */ + tx400 = tx118*tx30*tx70*tx794*tx797; /* rule 544 */ + tx401 = tx22*tx60*tx70*tx797*tx800; /* rule 545 */ + tx402 = tx27*tx70*tx794*tx800*tx86; /* rule 546 */ + tx403 = tx395 + tx396 + tx397 + tx398 + tx399 + tx400 + tx401 + tx402; /* rule 547 */ + tx404 = 3*K*tx403*tx64; /* rule 548 */ + tx405 = 6.*K*tx155*tx54*tx73; /* rule 549 */ + ohy1z3 = tx404 + tx405; /* rule 550 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 2, ohy1z3); - tx1194 = -tx1165; /* rule 551 */ - tx1195 = tx1582*tx1585*tx1588*tx815; /* rule 552 */ - tx1196 = -(tx1585*tx1588*tx800*tx829*tx848); /* rule 553 */ - tx1197 = tx1585*tx839*tx848*tx889*tx905; /* rule 554 */ - tx1198 = tx1194 + tx1195 + tx1196 + tx1197; /* rule 555 */ - tx1199 = 3*K*tx1198*tx852; /* rule 556 */ - tx1200 = 6.*K*tx842*tx861*tx946; /* rule 557 */ - ohy1x4 = tx1199 + tx1200; /* rule 558 */ + tx406 = -tx378; /* rule 552 */ + tx407 = tx27*tx794*tx797*tx800; /* rule 553 */ + tx408 = -(tx12*tx42*tx60*tx797*tx800); /* rule 554 */ + tx409 = tx102*tx118*tx52*tx60*tx797; /* rule 555 */ + tx410 = tx406 + tx407 + tx408 + tx409; /* rule 556 */ + tx411 = 3*K*tx410*tx64; /* rule 557 */ + tx412 = 6.*K*tx158*tx54*tx73; /* rule 558 */ + ohy1x4 = tx411 + tx412; /* rule 559 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 0, ohy1x4); - tx1201 = -tx1175; /* rule 560 */ - tx1202 = -(tx1585*tx1588*tx800*tx828*tx848); /* rule 561 */ - tx1203 = tx1585*tx800*tx805*tx839*tx848*tx905; /* rule 562 */ - tx1204 = tx1201 + tx1202 + tx1203; /* rule 563 */ - tx1205 = 3*K*tx1204*tx852; /* rule 564 */ - tx1206 = 6.*K*tx842*tx861*tx949; /* rule 565 */ - ohy1y4 = tx1205 + tx1206; /* rule 566 */ + tx413 = -tx387; /* rule 561 */ + tx414 = -(tx12*tx39*tx60*tx797*tx800); /* rule 562 */ + tx415 = tx118*tx12*tx17*tx52*tx60*tx797; /* rule 563 */ + tx416 = tx413 + tx414 + tx415; /* rule 564 */ + tx417 = 3*K*tx416*tx64; /* rule 565 */ + tx418 = 6.*K*tx161*tx54*tx73; /* rule 566 */ + ohy1y4 = tx417 + tx418; /* rule 567 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 1, ohy1y4); - tx1207 = -tx1188; /* rule 568 */ - tx1208 = -(tx1585*tx1588*tx800*tx824*tx848); /* rule 569 */ - tx1209 = tx1582*tx1585*tx1588*tx855; /* rule 570 */ - tx1210 = tx1585*tx800*tx818*tx839*tx848*tx905; /* rule 571 */ - tx1211 = tx1207 + tx1208 + tx1209 + tx1210; /* rule 572 */ - tx1212 = 3*K*tx1211*tx852; /* rule 573 */ - tx1213 = 6.*K*tx842*tx861*tx952; /* rule 574 */ - ohy1z4 = tx1212 + tx1213; /* rule 575 */ + tx419 = -tx400; /* rule 569 */ + tx420 = -(tx12*tx37*tx60*tx797*tx800); /* rule 570 */ + tx421 = tx118*tx12*tx30*tx52*tx60*tx797; /* rule 571 */ + tx422 = tx67*tx794*tx797*tx800; /* rule 572 */ + tx423 = tx419 + tx420 + tx421 + tx422; /* rule 573 */ + tx424 = 3*K*tx423*tx64; /* rule 574 */ + tx425 = 6.*K*tx164*tx54*tx73; /* rule 575 */ + ohy1z4 = tx424 + tx425; /* rule 576 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 2, ohy1z4); - tx1214 = tx1582*tx1585*tx1588*tx805; /* rule 577 */ - tx1215 = tx1588*tx795*tx810*tx839*tx848*tx874; /* rule 578 */ - tx1216 = -(tx1582*tx1588*tx795*tx866*tx874); /* rule 579 */ - tx1217 = -(tx1585*tx1588*tx810*tx848*tx875); /* rule 580 */ - tx1218 = tx1214 + tx1215 + tx1216 + tx1217; /* rule 581 */ - tx1219 = 3*K*tx1218*tx852; /* rule 582 */ - tx1220 = 6.*K*tx842*tx869*tx878; /* rule 583 */ - ohz1x2 = tx1219 + tx1220; /* rule 584 */ + tx426 = tx17*tx794*tx797*tx800; /* rule 578 */ + tx427 = tx22*tx52*tx60*tx7*tx800*tx86; /* rule 579 */ + tx428 = -(tx7*tx78*tx794*tx800*tx86); /* rule 580 */ + tx429 = -(tx22*tx60*tx797*tx800*tx87); /* rule 581 */ + tx430 = tx426 + tx427 + tx428 + tx429; /* rule 582 */ + tx431 = 3*K*tx430*tx64; /* rule 583 */ + tx432 = 6.*K*tx54*tx81*tx90; /* rule 584 */ + ohz1x2 = tx431 + tx432; /* rule 585 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - tx1221 = tx1181 + x3; /* rule 586 */ - tx1222 = tx1221*tx1582*tx1585*tx1588; /* rule 587 */ - tx1223 = tx1588*tx803*tx810*tx839*tx848*tx874; /* rule 588 */ - tx1224 = -(tx1582*tx1588*tx803*tx866*tx874); /* rule 589 */ - tx1225 = -(tx1585*tx1588*tx810*tx848*tx883); /* rule 590 */ - tx1226 = tx1222 + tx1223 + tx1224 + tx1225; /* rule 591 */ - tx1227 = 3*K*tx1226*tx852; /* rule 592 */ - tx1228 = 6.*K*tx842*tx869*tx886; /* rule 593 */ - ohz1y2 = tx1227 + tx1228; /* rule 594 */ + tx433 = tx393 + x3; /* rule 587 */ + tx434 = tx433*tx794*tx797*tx800; /* rule 588 */ + tx435 = tx15*tx22*tx52*tx60*tx800*tx86; /* rule 589 */ + tx436 = -(tx15*tx78*tx794*tx800*tx86); /* rule 590 */ + tx437 = -(tx22*tx60*tx797*tx800*tx95); /* rule 591 */ + tx438 = tx434 + tx435 + tx436 + tx437; /* rule 592 */ + tx439 = 3*K*tx438*tx64; /* rule 593 */ + tx440 = 6.*K*tx54*tx81*tx98; /* rule 594 */ + ohz1y2 = tx439 + tx440; /* rule 595 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx1229 = tx1588*tx810*tx815*tx839*tx848*tx874; /* rule 596 */ - tx1230 = -(tx1582*tx1588*tx815*tx866*tx874); /* rule 597 */ - tx1231 = -(tx1585*tx1588*tx810*tx848*tx891); /* rule 598 */ - tx1232 = tx1229 + tx1230 + tx1231; /* rule 599 */ - tx1233 = 3*K*tx1232*tx852; /* rule 600 */ - tx1234 = 6.*K*tx842*tx869*tx894; /* rule 601 */ - ohz1z2 = tx1233 + tx1234; /* rule 602 */ + tx441 = -(tx103*tx22*tx60*tx797*tx800); /* rule 597 */ + tx442 = tx22*tx27*tx52*tx60*tx800*tx86; /* rule 598 */ + tx443 = -(tx27*tx78*tx794*tx800*tx86); /* rule 599 */ + tx444 = tx441 + tx442 + tx443; /* rule 600 */ + tx445 = 3*K*tx444*tx64; /* rule 601 */ + tx446 = 6.*K*tx106*tx54*tx81; /* rule 602 */ + ohz1z2 = tx445 + tx446; /* rule 603 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - tx1235 = tx1068 + y2; /* rule 604 */ - tx1236 = -tx1215; /* rule 605 */ - tx1237 = tx1235*tx1582*tx1585*tx1588; /* rule 606 */ - tx1238 = tx1585*tx1588*tx793*tx848*tx866; /* rule 607 */ - tx1239 = tx1582*tx1588*tx795*tx866*tx874; /* rule 608 */ - tx1240 = -(tx1585*tx796*tx810*tx839*tx848*tx905); /* rule 609 */ - tx1241 = tx1582*tx1585*tx796*tx866*tx905; /* rule 610 */ - tx1242 = -(tx1585*tx1588*tx810*tx848*tx906); /* rule 611 */ - tx1243 = tx1109 + tx1236 + tx1237 + tx1238 + tx1239 + tx1240 + tx1241 + tx1242; /* rule 612 */ - tx1244 = 3*K*tx1243*tx852; /* rule 613 */ - tx1245 = 6.*K*tx842*tx869*tx911; /* rule 614 */ - ohz1x3 = tx1244 + tx1245; /* rule 615 */ + tx447 = tx280 + y2; /* rule 605 */ + tx448 = -tx427; /* rule 606 */ + tx449 = tx447*tx794*tx797*tx800; /* rule 607 */ + tx450 = -(tx117*tx22*tx60*tx797*tx800); /* rule 608 */ + tx451 = tx5*tx60*tx78*tx797*tx800; /* rule 609 */ + tx452 = -(tx118*tx22*tx52*tx60*tx797*tx8); /* rule 610 */ + tx453 = tx118*tx78*tx794*tx797*tx8; /* rule 611 */ + tx454 = tx7*tx78*tx794*tx800*tx86; /* rule 612 */ + tx455 = tx316 + tx448 + tx449 + tx450 + tx451 + tx452 + tx453 + tx454; /* rule 613 */ + tx456 = 3*K*tx455*tx64; /* rule 614 */ + tx457 = 6.*K*tx123*tx54*tx81; /* rule 615 */ + ohz1x3 = tx456 + tx457; /* rule 616 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 0, ohz1x3); - tx1246 = tx854 + x4; /* rule 617 */ - tx1247 = -tx1223; /* rule 618 */ - tx1248 = tx1246*tx1582*tx1585*tx1588; /* rule 619 */ - tx1249 = tx1585*tx1588*tx800*tx848*tx866; /* rule 620 */ - tx1250 = tx1582*tx1588*tx803*tx866*tx874; /* rule 621 */ - tx1251 = tx1582*tx1585*tx805*tx866*tx905; /* rule 622 */ - tx1252 = -(tx1585*tx839*tx848*tx872*tx905); /* rule 623 */ - tx1253 = -(tx1585*tx1588*tx810*tx848*tx922); /* rule 624 */ - tx1254 = tx1190 + tx1247 + tx1248 + tx1249 + tx1250 + tx1251 + tx1252 + tx1253; /* rule 625 */ - tx1255 = 3*K*tx1254*tx852; /* rule 626 */ - tx1256 = 6.*K*tx842*tx869*tx927; /* rule 627 */ - ohz1y3 = tx1255 + tx1256; /* rule 628 */ + tx458 = tx66 + x4; /* rule 618 */ + tx459 = -tx435; /* rule 619 */ + tx460 = tx458*tx794*tx797*tx800; /* rule 620 */ + tx461 = -(tx134*tx22*tx60*tx797*tx800); /* rule 621 */ + tx462 = tx118*tx17*tx78*tx794*tx797; /* rule 622 */ + tx463 = tx12*tx60*tx78*tx797*tx800; /* rule 623 */ + tx464 = -(tx118*tx52*tx60*tx797*tx84); /* rule 624 */ + tx465 = tx15*tx78*tx794*tx800*tx86; /* rule 625 */ + tx466 = tx397 + tx459 + tx460 + tx461 + tx462 + tx463 + tx464 + tx465; /* rule 626 */ + tx467 = 3*K*tx466*tx64; /* rule 627 */ + tx468 = 6.*K*tx139*tx54*tx81; /* rule 628 */ + ohz1y3 = tx467 + tx468; /* rule 629 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 1, ohz1y3); - tx1257 = -tx1229; /* rule 630 */ - tx1258 = tx1585*tx1588*tx810*tx848*tx866; /* rule 631 */ - tx1259 = tx1582*tx1588*tx815*tx866*tx874; /* rule 632 */ - tx1260 = -(tx1585*tx810*tx818*tx839*tx848*tx905); /* rule 633 */ - tx1261 = tx1582*tx1585*tx818*tx866*tx905; /* rule 634 */ - tx1262 = -(tx1585*tx1588*tx810*tx848*tx938); /* rule 635 */ - tx1263 = -3*tx1585*tx1588*tx826*tx839*tx953; /* rule 636 */ - tx1264 = tx1078 + tx1257 + tx1258 + tx1259 + tx1260 + tx1261 + tx1262 + tx1263; /* rule 637 */ - tx1265 = 3*K*tx1264*tx852; /* rule 638 */ - tx1266 = 6.*K*tx842*tx869*tx943; /* rule 639 */ - ohz1z3 = tx1265 + tx1266; /* rule 640 */ + tx469 = -tx442; /* rule 631 */ + tx470 = -3*tx165*tx34*tx52*tx797*tx800; /* rule 632 */ + tx471 = -(tx150*tx22*tx60*tx797*tx800); /* rule 633 */ + tx472 = -(tx118*tx22*tx30*tx52*tx60*tx797); /* rule 634 */ + tx473 = tx118*tx30*tx78*tx794*tx797; /* rule 635 */ + tx474 = tx22*tx60*tx78*tx797*tx800; /* rule 636 */ + tx475 = tx27*tx78*tx794*tx800*tx86; /* rule 637 */ + tx476 = tx292 + tx469 + tx470 + tx471 + tx472 + tx473 + tx474 + tx475; /* rule 638 */ + tx477 = 3*K*tx476*tx64; /* rule 639 */ + tx478 = 6.*K*tx155*tx54*tx81; /* rule 640 */ + ohz1z3 = tx477 + tx478; /* rule 641 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 2, ohz1z3); - tx1267 = -tx1241; /* rule 642 */ - tx1268 = -(tx1585*tx1588*tx810*tx829*tx848); /* rule 643 */ - tx1269 = tx1582*tx1585*tx1588*tx863; /* rule 644 */ - tx1270 = tx1585*tx796*tx810*tx839*tx848*tx905; /* rule 645 */ - tx1271 = tx1267 + tx1268 + tx1269 + tx1270; /* rule 646 */ - tx1272 = 3*K*tx1271*tx852; /* rule 647 */ - tx1273 = 6.*K*tx842*tx869*tx946; /* rule 648 */ - ohz1x4 = tx1272 + tx1273; /* rule 649 */ + tx479 = -tx453; /* rule 643 */ + tx480 = -(tx22*tx42*tx60*tx797*tx800); /* rule 644 */ + tx481 = tx75*tx794*tx797*tx800; /* rule 645 */ + tx482 = tx118*tx22*tx52*tx60*tx797*tx8; /* rule 646 */ + tx483 = tx479 + tx480 + tx481 + tx482; /* rule 647 */ + tx484 = 3*K*tx483*tx64; /* rule 648 */ + tx485 = 6.*K*tx158*tx54*tx81; /* rule 649 */ + ohz1x4 = tx484 + tx485; /* rule 650 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 0, ohz1x4); - tx1274 = -tx1251; /* rule 651 */ - tx1275 = tx1582*tx1585*tx1588*tx795; /* rule 652 */ - tx1276 = -(tx1585*tx1588*tx810*tx828*tx848); /* rule 653 */ - tx1277 = tx1585*tx839*tx848*tx872*tx905; /* rule 654 */ - tx1278 = tx1274 + tx1275 + tx1276 + tx1277; /* rule 655 */ - tx1279 = 3*K*tx1278*tx852; /* rule 656 */ - tx1280 = 6.*K*tx842*tx869*tx949; /* rule 657 */ - ohz1y4 = tx1279 + tx1280; /* rule 658 */ + tx486 = -tx462; /* rule 652 */ + tx487 = -(tx22*tx39*tx60*tx797*tx800); /* rule 653 */ + tx488 = tx7*tx794*tx797*tx800; /* rule 654 */ + tx489 = tx118*tx52*tx60*tx797*tx84; /* rule 655 */ + tx490 = tx486 + tx487 + tx488 + tx489; /* rule 656 */ + tx491 = 3*K*tx490*tx64; /* rule 657 */ + tx492 = 6.*K*tx161*tx54*tx81; /* rule 658 */ + ohz1y4 = tx491 + tx492; /* rule 659 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 1, ohz1y4); - tx1281 = -tx1261; /* rule 660 */ - tx1282 = -(tx1585*tx1588*tx810*tx824*tx848); /* rule 661 */ - tx1283 = tx1585*tx810*tx818*tx839*tx848*tx905; /* rule 662 */ - tx1284 = tx1281 + tx1282 + tx1283; /* rule 663 */ - tx1285 = 3*K*tx1284*tx852; /* rule 664 */ - tx1286 = 6.*K*tx842*tx869*tx952; /* rule 665 */ - ohz1z4 = tx1285 + tx1286; /* rule 666 */ + tx493 = -tx473; /* rule 661 */ + tx494 = -(tx22*tx37*tx60*tx797*tx800); /* rule 662 */ + tx495 = tx118*tx22*tx30*tx52*tx60*tx797; /* rule 663 */ + tx496 = tx493 + tx494 + tx495; /* rule 664 */ + tx497 = 3*K*tx496*tx64; /* rule 665 */ + tx498 = 6.*K*tx164*tx54*tx81; /* rule 666 */ + ohz1z4 = tx497 + tx498; /* rule 667 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 2, ohz1z4); - tx1287 = -(tx1582*tx1588*tx803*tx874*tx875); /* rule 668 */ - tx1288 = -(tx1582*tx1588*tx795*tx874*tx883); /* rule 669 */ - tx1289 = 3*tx1582*tx1588*tx795*tx803*tx839*tx973; /* rule 670 */ - tx1290 = tx1287 + tx1288 + tx1289; /* rule 671 */ - tx1291 = 3*K*tx1290*tx852; /* rule 672 */ - tx1292 = 6.*K*tx842*tx878*tx886; /* rule 673 */ - ohx2y2 = tx1291 + tx1292; /* rule 674 */ + tx499 = 3*tx15*tx185*tx52*tx7*tx794*tx800; /* rule 669 */ + tx500 = -(tx15*tx794*tx800*tx86*tx87); /* rule 670 */ + tx501 = -(tx7*tx794*tx800*tx86*tx95); /* rule 671 */ + tx502 = tx499 + tx500 + tx501; /* rule 672 */ + tx503 = 3*K*tx502*tx64; /* rule 673 */ + tx504 = 6.*K*tx54*tx90*tx98; /* rule 674 */ + ohx2y2 = tx503 + tx504; /* rule 675 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - tx1293 = -(tx1582*tx1588*tx815*tx874*tx875); /* rule 676 */ - tx1294 = -(tx1582*tx1588*tx795*tx874*tx891); /* rule 677 */ - tx1295 = 3*tx1582*tx1588*tx795*tx815*tx839*tx973; /* rule 678 */ - tx1296 = tx1293 + tx1294 + tx1295; /* rule 679 */ - tx1297 = 3*K*tx1296*tx852; /* rule 680 */ - tx1298 = 6.*K*tx842*tx878*tx894; /* rule 681 */ - ohx2z2 = tx1297 + tx1298; /* rule 682 */ + tx505 = 3*tx185*tx27*tx52*tx7*tx794*tx800; /* rule 677 */ + tx506 = -(tx103*tx7*tx794*tx800*tx86); /* rule 678 */ + tx507 = -(tx27*tx794*tx800*tx86*tx87); /* rule 679 */ + tx508 = tx505 + tx506 + tx507; /* rule 680 */ + tx509 = 3*K*tx508*tx64; /* rule 681 */ + tx510 = 6.*K*tx106*tx54*tx90; /* rule 682 */ + ohx2z2 = tx509 + tx510; /* rule 683 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - tx1299 = tx1582*tx1588*tx839*tx874; /* rule 684 */ - tx1300 = tx1585*tx1588*tx793*tx848*tx875; /* rule 685 */ - tx1301 = tx1582*tx1588*tx795*tx874*tx875; /* rule 686 */ - tx1302 = -(tx1582*tx795*tx796*tx839*tx874*tx905); /* rule 687 */ - tx1303 = tx1582*tx1585*tx796*tx875*tx905; /* rule 688 */ - tx1304 = -(tx1582*tx1588*tx795*tx874*tx906); /* rule 689 */ - tx1305 = -3*tx1582*tx1588*tx820*tx839*tx973; /* rule 690 */ - tx1306 = tx1077 + tx1299 + tx1300 + tx1301 + tx1302 + tx1303 + tx1304 + tx1305; /* rule 691 */ - tx1307 = 3*K*tx1306*tx852; /* rule 692 */ - tx1308 = 6.*K*tx842*tx878*tx911; /* rule 693 */ - ohx2x3 = tx1307 + tx1308; /* rule 694 */ + tx511 = -3*tx185*tx40*tx52*tx794*tx800; /* rule 685 */ + tx512 = tx52*tx794*tx800*tx86; /* rule 686 */ + tx513 = -(tx117*tx7*tx794*tx800*tx86); /* rule 687 */ + tx514 = -(tx118*tx52*tx7*tx794*tx8*tx86); /* rule 688 */ + tx515 = tx5*tx60*tx797*tx800*tx87; /* rule 689 */ + tx516 = tx118*tx794*tx797*tx8*tx87; /* rule 690 */ + tx517 = tx7*tx794*tx800*tx86*tx87; /* rule 691 */ + tx518 = tx289 + tx511 + tx512 + tx513 + tx514 + tx515 + tx516 + tx517; /* rule 692 */ + tx519 = 3*K*tx518*tx64; /* rule 693 */ + tx520 = 6.*K*tx123*tx54*tx90; /* rule 694 */ + ohx2x3 = tx519 + tx520; /* rule 695 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 0, ohx2x3); - tx1309 = tx879 + z4; /* rule 696 */ - tx1310 = tx1309*tx1582*tx1585*tx1588; /* rule 697 */ - tx1311 = tx1585*tx1588*tx800*tx848*tx875; /* rule 698 */ - tx1312 = tx1582*tx1588*tx803*tx874*tx875; /* rule 699 */ - tx1313 = -(tx1582*tx839*tx864*tx874*tx905); /* rule 700 */ - tx1314 = tx1582*tx1585*tx805*tx875*tx905; /* rule 701 */ - tx1315 = -(tx1582*tx1588*tx795*tx874*tx922); /* rule 702 */ - tx1316 = -3*tx1582*tx1588*tx795*tx803*tx839*tx973; /* rule 703 */ - tx1317 = tx1161 + tx1310 + tx1311 + tx1312 + tx1313 + tx1314 + tx1315 + tx1316; /* rule 704 */ - tx1318 = 3*K*tx1317*tx852; /* rule 705 */ - tx1319 = 6.*K*tx842*tx878*tx927; /* rule 706 */ - ohx2y3 = tx1318 + tx1319; /* rule 707 */ + tx521 = tx91 + z4; /* rule 697 */ + tx522 = tx521*tx794*tx797*tx800; /* rule 698 */ + tx523 = -3*tx15*tx185*tx52*tx7*tx794*tx800; /* rule 699 */ + tx524 = -(tx134*tx7*tx794*tx800*tx86); /* rule 700 */ + tx525 = -(tx118*tx52*tx76*tx794*tx86); /* rule 701 */ + tx526 = tx118*tx17*tx794*tx797*tx87; /* rule 702 */ + tx527 = tx12*tx60*tx797*tx800*tx87; /* rule 703 */ + tx528 = tx15*tx794*tx800*tx86*tx87; /* rule 704 */ + tx529 = tx373 + tx522 + tx523 + tx524 + tx525 + tx526 + tx527 + tx528; /* rule 705 */ + tx530 = 3*K*tx529*tx64; /* rule 706 */ + tx531 = 6.*K*tx139*tx54*tx90; /* rule 707 */ + ohx2y3 = tx530 + tx531; /* rule 708 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 1, ohx2y3); - tx1320 = tx1068 + y1; /* rule 709 */ - tx1321 = tx1320*tx1582*tx1585*tx1588; /* rule 710 */ - tx1322 = tx1585*tx1588*tx810*tx848*tx875; /* rule 711 */ - tx1323 = tx1582*tx1588*tx815*tx874*tx875; /* rule 712 */ - tx1324 = -(tx1582*tx795*tx818*tx839*tx874*tx905); /* rule 713 */ - tx1325 = tx1582*tx1585*tx818*tx875*tx905; /* rule 714 */ - tx1326 = -(tx1582*tx1588*tx795*tx874*tx938); /* rule 715 */ - tx1327 = -3*tx1582*tx1588*tx795*tx815*tx839*tx973; /* rule 716 */ - tx1328 = tx1236 + tx1321 + tx1322 + tx1323 + tx1324 + tx1325 + tx1326 + tx1327; /* rule 717 */ - tx1329 = 3*K*tx1328*tx852; /* rule 718 */ - tx1330 = 6.*K*tx842*tx878*tx943; /* rule 719 */ - ohx2z3 = tx1329 + tx1330; /* rule 720 */ + tx532 = tx280 + y1; /* rule 710 */ + tx533 = tx532*tx794*tx797*tx800; /* rule 711 */ + tx534 = -3*tx185*tx27*tx52*tx7*tx794*tx800; /* rule 712 */ + tx535 = -(tx150*tx7*tx794*tx800*tx86); /* rule 713 */ + tx536 = -(tx118*tx30*tx52*tx7*tx794*tx86); /* rule 714 */ + tx537 = tx118*tx30*tx794*tx797*tx87; /* rule 715 */ + tx538 = tx22*tx60*tx797*tx800*tx87; /* rule 716 */ + tx539 = tx27*tx794*tx800*tx86*tx87; /* rule 717 */ + tx540 = tx448 + tx533 + tx534 + tx535 + tx536 + tx537 + tx538 + tx539; /* rule 718 */ + tx541 = 3*K*tx540*tx64; /* rule 719 */ + tx542 = 6.*K*tx155*tx54*tx90; /* rule 720 */ + ohx2z3 = tx541 + tx542; /* rule 721 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 2, ohx2z3); - tx1331 = -tx1303; /* rule 722 */ - tx1332 = -(tx1582*tx1588*tx795*tx829*tx874); /* rule 723 */ - tx1333 = tx1582*tx795*tx796*tx839*tx874*tx905; /* rule 724 */ - tx1334 = tx1331 + tx1332 + tx1333; /* rule 725 */ - tx1335 = 3*K*tx1334*tx852; /* rule 726 */ - tx1336 = 6.*K*tx842*tx878*tx946; /* rule 727 */ - ohx2x4 = tx1335 + tx1336; /* rule 728 */ + tx543 = -tx516; /* rule 723 */ + tx544 = -(tx42*tx7*tx794*tx800*tx86); /* rule 724 */ + tx545 = tx118*tx52*tx7*tx794*tx8*tx86; /* rule 725 */ + tx546 = tx543 + tx544 + tx545; /* rule 726 */ + tx547 = 3*K*tx546*tx64; /* rule 727 */ + tx548 = 6.*K*tx158*tx54*tx90; /* rule 728 */ + ohx2x4 = tx547 + tx548; /* rule 729 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 0, ohx2x4); - tx1337 = -tx1314; /* rule 730 */ - tx1338 = tx1582*tx1585*tx1588*tx810; /* rule 731 */ - tx1339 = -(tx1582*tx1588*tx795*tx828*tx874); /* rule 732 */ - tx1340 = tx1582*tx839*tx864*tx874*tx905; /* rule 733 */ - tx1341 = tx1337 + tx1338 + tx1339 + tx1340; /* rule 734 */ - tx1342 = 3*K*tx1341*tx852; /* rule 735 */ - tx1343 = 6.*K*tx842*tx878*tx949; /* rule 736 */ - ohx2y4 = tx1342 + tx1343; /* rule 737 */ + tx549 = tx22*tx794*tx797*tx800; /* rule 731 */ + tx550 = -tx526; /* rule 732 */ + tx551 = -(tx39*tx7*tx794*tx800*tx86); /* rule 733 */ + tx552 = tx118*tx52*tx76*tx794*tx86; /* rule 734 */ + tx553 = tx549 + tx550 + tx551 + tx552; /* rule 735 */ + tx554 = 3*K*tx553*tx64; /* rule 736 */ + tx555 = 6.*K*tx161*tx54*tx90; /* rule 737 */ + ohx2y4 = tx554 + tx555; /* rule 738 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 1, ohx2y4); - tx1344 = -tx1325; /* rule 739 */ - tx1345 = tx1582*tx1585*tx1588*tx871; /* rule 740 */ - tx1346 = -(tx1582*tx1588*tx795*tx824*tx874); /* rule 741 */ - tx1347 = tx1582*tx795*tx818*tx839*tx874*tx905; /* rule 742 */ - tx1348 = tx1344 + tx1345 + tx1346 + tx1347; /* rule 743 */ - tx1349 = 3*K*tx1348*tx852; /* rule 744 */ - tx1350 = 6.*K*tx842*tx878*tx952; /* rule 745 */ - ohx2z4 = tx1349 + tx1350; /* rule 746 */ + tx556 = -tx537; /* rule 740 */ + tx557 = tx794*tx797*tx800*tx83; /* rule 741 */ + tx558 = -(tx37*tx7*tx794*tx800*tx86); /* rule 742 */ + tx559 = tx118*tx30*tx52*tx7*tx794*tx86; /* rule 743 */ + tx560 = tx556 + tx557 + tx558 + tx559; /* rule 744 */ + tx561 = 3*K*tx560*tx64; /* rule 745 */ + tx562 = 6.*K*tx164*tx54*tx90; /* rule 746 */ + ohx2z4 = tx561 + tx562; /* rule 747 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 2, ohx2z4); - tx1351 = -(tx1582*tx1588*tx815*tx874*tx883); /* rule 748 */ - tx1352 = -(tx1582*tx1588*tx803*tx874*tx891); /* rule 749 */ - tx1353 = 3*tx1582*tx1588*tx803*tx815*tx839*tx973; /* rule 750 */ - tx1354 = tx1351 + tx1352 + tx1353; /* rule 751 */ - tx1355 = 3*K*tx1354*tx852; /* rule 752 */ - tx1356 = 6.*K*tx842*tx886*tx894; /* rule 753 */ - ohy2z2 = tx1355 + tx1356; /* rule 754 */ + tx563 = 3*tx15*tx185*tx27*tx52*tx794*tx800; /* rule 749 */ + tx564 = -(tx103*tx15*tx794*tx800*tx86); /* rule 750 */ + tx565 = -(tx27*tx794*tx800*tx86*tx95); /* rule 751 */ + tx566 = tx563 + tx564 + tx565; /* rule 752 */ + tx567 = 3*K*tx566*tx64; /* rule 753 */ + tx568 = 6.*K*tx106*tx54*tx98; /* rule 754 */ + ohy2z2 = tx567 + tx568; /* rule 755 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); - tx1357 = tx1088 + z1; /* rule 756 */ - tx1358 = tx1357*tx1582*tx1585*tx1588; /* rule 757 */ - tx1359 = tx1585*tx1588*tx793*tx848*tx883; /* rule 758 */ - tx1360 = tx1582*tx1588*tx795*tx874*tx883; /* rule 759 */ - tx1361 = -(tx1582*tx796*tx803*tx839*tx874*tx905); /* rule 760 */ - tx1362 = tx1582*tx1585*tx796*tx883*tx905; /* rule 761 */ - tx1363 = -(tx1582*tx1588*tx803*tx874*tx906); /* rule 762 */ - tx1364 = tx1090 + tx1316 + tx1358 + tx1359 + tx1360 + tx1361 + tx1362 + tx1363; /* rule 763 */ - tx1365 = 3*K*tx1364*tx852; /* rule 764 */ - tx1366 = 6.*K*tx842*tx886*tx911; /* rule 765 */ - ohy2x3 = tx1365 + tx1366; /* rule 766 */ + tx569 = tx300 + z1; /* rule 757 */ + tx570 = tx569*tx794*tx797*tx800; /* rule 758 */ + tx571 = -(tx117*tx15*tx794*tx800*tx86); /* rule 759 */ + tx572 = -(tx118*tx15*tx52*tx794*tx8*tx86); /* rule 760 */ + tx573 = tx5*tx60*tx797*tx800*tx95; /* rule 761 */ + tx574 = tx118*tx794*tx797*tx8*tx95; /* rule 762 */ + tx575 = tx7*tx794*tx800*tx86*tx95; /* rule 763 */ + tx576 = tx302 + tx523 + tx570 + tx571 + tx572 + tx573 + tx574 + tx575; /* rule 764 */ + tx577 = 3*K*tx576*tx64; /* rule 765 */ + tx578 = 6.*K*tx123*tx54*tx98; /* rule 766 */ + ohy2x3 = tx577 + tx578; /* rule 767 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 0, ohy2x3); - tx1367 = tx1585*tx1588*tx800*tx848*tx883; /* rule 768 */ - tx1368 = tx1582*tx1588*tx803*tx874*tx883; /* rule 769 */ - tx1369 = -(tx1582*tx803*tx805*tx839*tx874*tx905); /* rule 770 */ - tx1370 = tx1582*tx1585*tx805*tx883*tx905; /* rule 771 */ - tx1371 = -(tx1582*tx1588*tx803*tx874*tx922); /* rule 772 */ - tx1372 = -3*tx1582*tx1588*tx823*tx839*tx973; /* rule 773 */ - tx1373 = tx1171 + tx1299 + tx1367 + tx1368 + tx1369 + tx1370 + tx1371 + tx1372; /* rule 774 */ - tx1374 = 3*K*tx1373*tx852; /* rule 775 */ - tx1375 = 6.*K*tx842*tx886*tx927; /* rule 776 */ - ohy2y3 = tx1374 + tx1375; /* rule 777 */ + tx579 = -3*tx185*tx32*tx52*tx794*tx800; /* rule 769 */ + tx580 = -(tx134*tx15*tx794*tx800*tx86); /* rule 770 */ + tx581 = -(tx118*tx15*tx17*tx52*tx794*tx86); /* rule 771 */ + tx582 = tx118*tx17*tx794*tx797*tx95; /* rule 772 */ + tx583 = tx12*tx60*tx797*tx800*tx95; /* rule 773 */ + tx584 = tx15*tx794*tx800*tx86*tx95; /* rule 774 */ + tx585 = tx383 + tx512 + tx579 + tx580 + tx581 + tx582 + tx583 + tx584; /* rule 775 */ + tx586 = 3*K*tx585*tx64; /* rule 776 */ + tx587 = 6.*K*tx139*tx54*tx98; /* rule 777 */ + ohy2y3 = tx586 + tx587; /* rule 778 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 1, ohy2y3); - tx1376 = tx887 + x4; /* rule 779 */ - tx1377 = tx1376*tx1582*tx1585*tx1588; /* rule 780 */ - tx1378 = tx1585*tx1588*tx810*tx848*tx883; /* rule 781 */ - tx1379 = tx1582*tx1588*tx815*tx874*tx883; /* rule 782 */ - tx1380 = -(tx1582*tx839*tx846*tx874*tx905); /* rule 783 */ - tx1381 = tx1582*tx1585*tx818*tx883*tx905; /* rule 784 */ - tx1382 = -(tx1582*tx1588*tx803*tx874*tx938); /* rule 785 */ - tx1383 = -3*tx1582*tx1588*tx803*tx815*tx839*tx973; /* rule 786 */ - tx1384 = tx1247 + tx1377 + tx1378 + tx1379 + tx1380 + tx1381 + tx1382 + tx1383; /* rule 787 */ - tx1385 = 3*K*tx1384*tx852; /* rule 788 */ - tx1386 = 6.*K*tx842*tx886*tx943; /* rule 789 */ - ohy2z3 = tx1385 + tx1386; /* rule 790 */ + tx588 = tx99 + x4; /* rule 780 */ + tx589 = -3*tx15*tx185*tx27*tx52*tx794*tx800; /* rule 781 */ + tx590 = tx588*tx794*tx797*tx800; /* rule 782 */ + tx591 = -(tx15*tx150*tx794*tx800*tx86); /* rule 783 */ + tx592 = -(tx118*tx52*tx58*tx794*tx86); /* rule 784 */ + tx593 = tx118*tx30*tx794*tx797*tx95; /* rule 785 */ + tx594 = tx22*tx60*tx797*tx800*tx95; /* rule 786 */ + tx595 = tx27*tx794*tx800*tx86*tx95; /* rule 787 */ + tx596 = tx459 + tx589 + tx590 + tx591 + tx592 + tx593 + tx594 + tx595; /* rule 788 */ + tx597 = 3*K*tx596*tx64; /* rule 789 */ + tx598 = 6.*K*tx155*tx54*tx98; /* rule 790 */ + ohy2z3 = tx597 + tx598; /* rule 791 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 2, ohy2z3); - tx1387 = -tx1362; /* rule 792 */ - tx1388 = -(tx1582*tx1588*tx803*tx829*tx874); /* rule 793 */ - tx1389 = tx1582*tx1585*tx1588*tx880; /* rule 794 */ - tx1390 = tx1582*tx796*tx803*tx839*tx874*tx905; /* rule 795 */ - tx1391 = tx1387 + tx1388 + tx1389 + tx1390; /* rule 796 */ - tx1392 = 3*K*tx1391*tx852; /* rule 797 */ - tx1393 = 6.*K*tx842*tx886*tx946; /* rule 798 */ - ohy2x4 = tx1392 + tx1393; /* rule 799 */ + tx599 = -tx574; /* rule 793 */ + tx600 = -(tx15*tx42*tx794*tx800*tx86); /* rule 794 */ + tx601 = tx118*tx15*tx52*tx794*tx8*tx86; /* rule 795 */ + tx602 = tx794*tx797*tx800*tx92; /* rule 796 */ + tx603 = tx599 + tx600 + tx601 + tx602; /* rule 797 */ + tx604 = 3*K*tx603*tx64; /* rule 798 */ + tx605 = 6.*K*tx158*tx54*tx98; /* rule 799 */ + ohy2x4 = tx604 + tx605; /* rule 800 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 0, ohy2x4); - tx1394 = -tx1370; /* rule 801 */ - tx1395 = -(tx1582*tx1588*tx803*tx828*tx874); /* rule 802 */ - tx1396 = tx1582*tx803*tx805*tx839*tx874*tx905; /* rule 803 */ - tx1397 = tx1394 + tx1395 + tx1396; /* rule 804 */ - tx1398 = 3*K*tx1397*tx852; /* rule 805 */ - tx1399 = 6.*K*tx842*tx886*tx949; /* rule 806 */ - ohy2y4 = tx1398 + tx1399; /* rule 807 */ + tx606 = -tx582; /* rule 802 */ + tx607 = -(tx15*tx39*tx794*tx800*tx86); /* rule 803 */ + tx608 = tx118*tx15*tx17*tx52*tx794*tx86; /* rule 804 */ + tx609 = tx606 + tx607 + tx608; /* rule 805 */ + tx610 = 3*K*tx609*tx64; /* rule 806 */ + tx611 = 6.*K*tx161*tx54*tx98; /* rule 807 */ + ohy2y4 = tx610 + tx611; /* rule 808 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 1, ohy2y4); - tx1400 = -tx1381; /* rule 809 */ - tx1401 = tx1582*tx1585*tx1588*tx793; /* rule 810 */ - tx1402 = -(tx1582*tx1588*tx803*tx824*tx874); /* rule 811 */ - tx1403 = tx1582*tx839*tx846*tx874*tx905; /* rule 812 */ - tx1404 = tx1400 + tx1401 + tx1402 + tx1403; /* rule 813 */ - tx1405 = 3*K*tx1404*tx852; /* rule 814 */ - tx1406 = 6.*K*tx842*tx886*tx952; /* rule 815 */ - ohy2z4 = tx1405 + tx1406; /* rule 816 */ + tx612 = tx5*tx794*tx797*tx800; /* rule 810 */ + tx613 = -tx593; /* rule 811 */ + tx614 = -(tx15*tx37*tx794*tx800*tx86); /* rule 812 */ + tx615 = tx118*tx52*tx58*tx794*tx86; /* rule 813 */ + tx616 = tx612 + tx613 + tx614 + tx615; /* rule 814 */ + tx617 = 3*K*tx616*tx64; /* rule 815 */ + tx618 = 6.*K*tx164*tx54*tx98; /* rule 816 */ + ohy2z4 = tx617 + tx618; /* rule 817 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 2, ohy2z4); - tx1407 = tx870 + y4; /* rule 818 */ - tx1408 = tx1407*tx1582*tx1585*tx1588; /* rule 819 */ - tx1409 = tx1585*tx1588*tx793*tx848*tx891; /* rule 820 */ - tx1410 = tx1582*tx1588*tx795*tx874*tx891; /* rule 821 */ - tx1411 = -(tx1582*tx839*tx856*tx874*tx905); /* rule 822 */ - tx1412 = tx1582*tx1585*tx796*tx891*tx905; /* rule 823 */ - tx1413 = -(tx1582*tx1588*tx815*tx874*tx906); /* rule 824 */ - tx1414 = tx1102 + tx1327 + tx1408 + tx1409 + tx1410 + tx1411 + tx1412 + tx1413; /* rule 825 */ - tx1415 = 3*K*tx1414*tx852; /* rule 826 */ - tx1416 = 6.*K*tx842*tx894*tx911; /* rule 827 */ - ohz2x3 = tx1415 + tx1416; /* rule 828 */ + tx619 = tx82 + y4; /* rule 819 */ + tx620 = tx103*tx5*tx60*tx797*tx800; /* rule 820 */ + tx621 = tx619*tx794*tx797*tx800; /* rule 821 */ + tx622 = tx103*tx118*tx794*tx797*tx8; /* rule 822 */ + tx623 = -(tx117*tx27*tx794*tx800*tx86); /* rule 823 */ + tx624 = -(tx118*tx52*tx69*tx794*tx86); /* rule 824 */ + tx625 = tx103*tx7*tx794*tx800*tx86; /* rule 825 */ + tx626 = tx314 + tx534 + tx620 + tx621 + tx622 + tx623 + tx624 + tx625; /* rule 826 */ + tx627 = 6.*K*tx106*tx123*tx54; /* rule 827 */ + tx628 = 3*K*tx626*tx64; /* rule 828 */ + ohz2x3 = tx627 + tx628; /* rule 829 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 0, ohz2x3); - tx1417 = tx1181 + x1; /* rule 830 */ - tx1418 = tx1417*tx1582*tx1585*tx1588; /* rule 831 */ - tx1419 = tx1585*tx1588*tx800*tx848*tx891; /* rule 832 */ - tx1420 = tx1582*tx1588*tx803*tx874*tx891; /* rule 833 */ - tx1421 = -(tx1582*tx805*tx815*tx839*tx874*tx905); /* rule 834 */ - tx1422 = tx1582*tx1585*tx805*tx891*tx905; /* rule 835 */ - tx1423 = -(tx1582*tx1588*tx815*tx874*tx922); /* rule 836 */ - tx1424 = tx1183 + tx1383 + tx1418 + tx1419 + tx1420 + tx1421 + tx1422 + tx1423; /* rule 837 */ - tx1425 = 3*K*tx1424*tx852; /* rule 838 */ - tx1426 = 6.*K*tx842*tx894*tx927; /* rule 839 */ - ohz2y3 = tx1425 + tx1426; /* rule 840 */ + tx629 = tx393 + x1; /* rule 831 */ + tx630 = tx103*tx118*tx17*tx794*tx797; /* rule 832 */ + tx631 = tx103*tx12*tx60*tx797*tx800; /* rule 833 */ + tx632 = tx629*tx794*tx797*tx800; /* rule 834 */ + tx633 = tx103*tx15*tx794*tx800*tx86; /* rule 835 */ + tx634 = -(tx134*tx27*tx794*tx800*tx86); /* rule 836 */ + tx635 = -(tx118*tx17*tx27*tx52*tx794*tx86); /* rule 837 */ + tx636 = tx395 + tx589 + tx630 + tx631 + tx632 + tx633 + tx634 + tx635; /* rule 838 */ + tx637 = 6.*K*tx106*tx139*tx54; /* rule 839 */ + tx638 = 3*K*tx636*tx64; /* rule 840 */ + ohz2y3 = tx637 + tx638; /* rule 841 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 1, ohz2y3); - tx1427 = tx1585*tx1588*tx810*tx848*tx891; /* rule 842 */ - tx1428 = tx1582*tx1588*tx815*tx874*tx891; /* rule 843 */ - tx1429 = -(tx1582*tx815*tx818*tx839*tx874*tx905); /* rule 844 */ - tx1430 = tx1582*tx1585*tx818*tx891*tx905; /* rule 845 */ - tx1431 = -(tx1582*tx1588*tx815*tx874*tx938); /* rule 846 */ - tx1432 = -3*tx1582*tx1588*tx827*tx839*tx973; /* rule 847 */ - tx1433 = tx1257 + tx1299 + tx1427 + tx1428 + tx1429 + tx1430 + tx1431 + tx1432; /* rule 848 */ - tx1434 = 3*K*tx1433*tx852; /* rule 849 */ - tx1435 = 6.*K*tx842*tx894*tx943; /* rule 850 */ - ohz2z3 = tx1434 + tx1435; /* rule 851 */ + tx639 = tx103*tx118*tx30*tx794*tx797; /* rule 843 */ + tx640 = -3*tx185*tx35*tx52*tx794*tx800; /* rule 844 */ + tx641 = tx103*tx22*tx60*tx797*tx800; /* rule 845 */ + tx642 = tx103*tx27*tx794*tx800*tx86; /* rule 846 */ + tx643 = -(tx150*tx27*tx794*tx800*tx86); /* rule 847 */ + tx644 = -(tx118*tx27*tx30*tx52*tx794*tx86); /* rule 848 */ + tx645 = tx469 + tx512 + tx639 + tx640 + tx641 + tx642 + tx643 + tx644; /* rule 849 */ + tx646 = 6.*K*tx106*tx155*tx54; /* rule 850 */ + tx647 = 3*K*tx64*tx645; /* rule 851 */ + ohz2z3 = tx646 + tx647; /* rule 852 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 2, ohz2z3); - tx1436 = -tx1412; /* rule 853 */ - tx1437 = tx1582*tx1585*tx1588*tx800; /* rule 854 */ - tx1438 = -(tx1582*tx1588*tx815*tx829*tx874); /* rule 855 */ - tx1439 = tx1582*tx839*tx856*tx874*tx905; /* rule 856 */ - tx1440 = tx1436 + tx1437 + tx1438 + tx1439; /* rule 857 */ - tx1441 = 3*K*tx1440*tx852; /* rule 858 */ - tx1442 = 6.*K*tx842*tx894*tx946; /* rule 859 */ - ohz2x4 = tx1441 + tx1442; /* rule 860 */ + tx648 = tx12*tx794*tx797*tx800; /* rule 854 */ + tx649 = -tx622; /* rule 855 */ + tx650 = -(tx27*tx42*tx794*tx800*tx86); /* rule 856 */ + tx651 = tx118*tx52*tx69*tx794*tx86; /* rule 857 */ + tx652 = tx648 + tx649 + tx650 + tx651; /* rule 858 */ + tx653 = 6.*K*tx106*tx158*tx54; /* rule 859 */ + tx654 = 3*K*tx64*tx652; /* rule 860 */ + ohz2x4 = tx653 + tx654; /* rule 861 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 0, ohz2x4); - tx1443 = -tx1422; /* rule 862 */ - tx1444 = -(tx1582*tx1588*tx815*tx828*tx874); /* rule 863 */ - tx1445 = tx1582*tx1585*tx1588*tx888; /* rule 864 */ - tx1446 = tx1582*tx805*tx815*tx839*tx874*tx905; /* rule 865 */ - tx1447 = tx1443 + tx1444 + tx1445 + tx1446; /* rule 866 */ - tx1448 = 3*K*tx1447*tx852; /* rule 867 */ - tx1449 = 6.*K*tx842*tx894*tx949; /* rule 868 */ - ohz2y4 = tx1448 + tx1449; /* rule 869 */ + tx655 = tx100*tx794*tx797*tx800; /* rule 863 */ + tx656 = -tx630; /* rule 864 */ + tx657 = -(tx27*tx39*tx794*tx800*tx86); /* rule 865 */ + tx658 = tx118*tx17*tx27*tx52*tx794*tx86; /* rule 866 */ + tx659 = tx655 + tx656 + tx657 + tx658; /* rule 867 */ + tx660 = 6.*K*tx106*tx161*tx54; /* rule 868 */ + tx661 = 3*K*tx64*tx659; /* rule 869 */ + ohz2y4 = tx660 + tx661; /* rule 870 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 1, ohz2y4); - tx1450 = -tx1430; /* rule 871 */ - tx1451 = -(tx1582*tx1588*tx815*tx824*tx874); /* rule 872 */ - tx1452 = tx1582*tx815*tx818*tx839*tx874*tx905; /* rule 873 */ - tx1453 = tx1450 + tx1451 + tx1452; /* rule 874 */ - tx1454 = 3*K*tx1453*tx852; /* rule 875 */ - tx1455 = 6.*K*tx842*tx894*tx952; /* rule 876 */ - ohz2z4 = tx1454 + tx1455; /* rule 877 */ + tx662 = -tx639; /* rule 872 */ + tx663 = -(tx27*tx37*tx794*tx800*tx86); /* rule 873 */ + tx664 = tx118*tx27*tx30*tx52*tx794*tx86; /* rule 874 */ + tx665 = tx662 + tx663 + tx664; /* rule 875 */ + tx666 = 6.*K*tx106*tx164*tx54; /* rule 876 */ + tx667 = 3*K*tx64*tx665; /* rule 877 */ + ohz2z4 = tx666 + tx667; /* rule 878 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 2, ohz2z4); - tx1456 = tx1585*tx1588*tx800*tx848*tx906; /* rule 879 */ - tx1457 = tx1582*tx1588*tx803*tx874*tx906; /* rule 880 */ - tx1458 = tx1582*tx1585*tx805*tx905*tx906; /* rule 881 */ - tx1459 = tx1585*tx1588*tx793*tx848*tx922; /* rule 882 */ - tx1460 = tx1582*tx1588*tx795*tx874*tx922; /* rule 883 */ - tx1461 = tx1582*tx1585*tx796*tx905*tx922; /* rule 884 */ - tx1462 = 3*tx1582*tx1585*tx796*tx805*tx839*tx993; /* rule 885 */ - tx1463 = tx1045 + tx1062 + tx1122 + tx1141 + tx1197 + tx1289 + tx1340 + tx1390 + tx1456 + tx1457 + tx1458 + tx1459 + tx1460 + tx1461 + tx1462; /* rule 886 */ - tx1464 = 3*K*tx1463*tx852; /* rule 887 */ - tx1465 = 6.*K*tx842*tx911*tx927; /* rule 888 */ - ohx3y3 = tx1464 + tx1465; /* rule 889 */ + tx668 = tx117*tx118*tx17*tx794*tx797; /* rule 880 */ + tx669 = tx117*tx12*tx60*tx797*tx800; /* rule 881 */ + tx670 = tx134*tx5*tx60*tx797*tx800; /* rule 882 */ + tx671 = tx118*tx134*tx794*tx797*tx8; /* rule 883 */ + tx672 = 3*tx17*tx205*tx52*tx794*tx797*tx8; /* rule 884 */ + tx673 = tx117*tx15*tx794*tx800*tx86; /* rule 885 */ + tx674 = tx134*tx7*tx794*tx800*tx86; /* rule 886 */ + tx675 = tx255 + tx274 + tx334 + tx353 + tx409 + tx499 + tx552 + tx601 + tx668 + tx669 + tx670 + tx671 + tx672 + tx673 + tx674; /* rule 887 */ + tx676 = 6.*K*tx123*tx139*tx54; /* rule 888 */ + tx677 = 3*K*tx64*tx675; /* rule 889 */ + ohx3y3 = tx676 + tx677; /* rule 890 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 1, ohx3y3); - tx1466 = tx1585*tx1588*tx810*tx848*tx906; /* rule 891 */ - tx1467 = tx1582*tx1588*tx815*tx874*tx906; /* rule 892 */ - tx1468 = tx1582*tx1585*tx818*tx905*tx906; /* rule 893 */ - tx1469 = tx1585*tx1588*tx793*tx848*tx938; /* rule 894 */ - tx1470 = tx1582*tx1588*tx795*tx874*tx938; /* rule 895 */ - tx1471 = tx1582*tx1585*tx796*tx905*tx938; /* rule 896 */ - tx1472 = 3*tx1582*tx1585*tx796*tx818*tx839*tx993; /* rule 897 */ - tx1473 = tx1051 + tx1071 + tx1129 + tx1215 + tx1270 + tx1295 + tx1347 + tx1439 + tx1466 + tx1467 + tx1468 + tx1469 + tx1470 + tx1471 + tx1472; /* rule 898 */ - tx1474 = 3*K*tx1473*tx852; /* rule 899 */ - tx1475 = 6.*K*tx842*tx911*tx943; /* rule 900 */ - ohx3z3 = tx1474 + tx1475; /* rule 901 */ + tx678 = tx117*tx118*tx30*tx794*tx797; /* rule 892 */ + tx679 = tx117*tx22*tx60*tx797*tx800; /* rule 893 */ + tx680 = tx150*tx5*tx60*tx797*tx800; /* rule 894 */ + tx681 = tx118*tx150*tx794*tx797*tx8; /* rule 895 */ + tx682 = 3*tx205*tx30*tx52*tx794*tx797*tx8; /* rule 896 */ + tx683 = tx117*tx27*tx794*tx800*tx86; /* rule 897 */ + tx684 = tx150*tx7*tx794*tx800*tx86; /* rule 898 */ + tx685 = tx261 + tx284 + tx341 + tx427 + tx482 + tx505 + tx559 + tx651 + tx678 + tx679 + tx680 + tx681 + tx682 + tx683 + tx684; /* rule 899 */ + tx686 = 6.*K*tx123*tx155*tx54; /* rule 900 */ + tx687 = 3*K*tx64*tx685; /* rule 901 */ + ohx3z3 = tx686 + tx687; /* rule 902 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 2, ohx3z3); - tx1476 = tx1585*tx1588*tx793*tx829*tx848; /* rule 903 */ - tx1477 = tx1582*tx1588*tx795*tx829*tx874; /* rule 904 */ - tx1478 = tx1582*tx1585*tx835*tx905; /* rule 905 */ - tx1479 = tx1582*tx1585*tx839*tx905; /* rule 906 */ - tx1480 = -(tx1582*tx1585*tx796*tx905*tx906); /* rule 907 */ - tx1481 = -3*tx1582*tx1585*tx821*tx839*tx993; /* rule 908 */ - tx1482 = tx1081 + tx1302 + tx1476 + tx1477 + tx1478 + tx1479 + tx1480 + tx1481; /* rule 909 */ - tx1483 = 3*K*tx1482*tx852; /* rule 910 */ - tx1484 = 6.*K*tx842*tx911*tx946; /* rule 911 */ - ohx3x4 = tx1483 + tx1484; /* rule 912 */ + tx688 = tx118*tx48*tx794*tx797; /* rule 904 */ + tx689 = tx118*tx52*tx794*tx797; /* rule 905 */ + tx690 = -3*tx205*tx41*tx52*tx794*tx797; /* rule 906 */ + tx691 = tx42*tx5*tx60*tx797*tx800; /* rule 907 */ + tx692 = -(tx117*tx118*tx794*tx797*tx8); /* rule 908 */ + tx693 = tx42*tx7*tx794*tx800*tx86; /* rule 909 */ + tx694 = tx294 + tx514 + tx688 + tx689 + tx690 + tx691 + tx692 + tx693; /* rule 910 */ + tx695 = 6.*K*tx123*tx158*tx54; /* rule 911 */ + tx696 = 3*K*tx64*tx694; /* rule 912 */ + ohx3x4 = tx695 + tx696; /* rule 913 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 0, ohx3x4); - tx1485 = -tx1458; /* rule 914 */ - tx1486 = tx1585*tx1588*tx793*tx828*tx848; /* rule 915 */ - tx1487 = tx1582*tx1588*tx795*tx828*tx874; /* rule 916 */ - tx1488 = tx1582*tx1585*tx1588*tx896; /* rule 917 */ - tx1489 = tx1582*tx1585*tx796*tx828*tx905; /* rule 918 */ - tx1490 = -3*tx1582*tx1585*tx796*tx805*tx839*tx993; /* rule 919 */ - tx1491 = tx1094 + tx1313 + tx1485 + tx1486 + tx1487 + tx1488 + tx1489 + tx1490; /* rule 920 */ - tx1492 = 3*K*tx1491*tx852; /* rule 921 */ - tx1493 = 6.*K*tx842*tx911*tx949; /* rule 922 */ - ohx3y4 = tx1492 + tx1493; /* rule 923 */ + tx697 = tx108*tx794*tx797*tx800; /* rule 915 */ + tx698 = tx39*tx5*tx60*tx797*tx800; /* rule 916 */ + tx699 = -tx668; /* rule 917 */ + tx700 = tx118*tx39*tx794*tx797*tx8; /* rule 918 */ + tx701 = -3*tx17*tx205*tx52*tx794*tx797*tx8; /* rule 919 */ + tx702 = tx39*tx7*tx794*tx800*tx86; /* rule 920 */ + tx703 = tx306 + tx525 + tx697 + tx698 + tx699 + tx700 + tx701 + tx702; /* rule 921 */ + tx704 = 6.*K*tx123*tx161*tx54; /* rule 922 */ + tx705 = 3*K*tx64*tx703; /* rule 923 */ + ohx3y4 = tx704 + tx705; /* rule 924 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 1, ohx3y4); - tx1494 = -tx1468; /* rule 925 */ - tx1495 = tx1585*tx1588*tx793*tx824*tx848; /* rule 926 */ - tx1496 = tx1582*tx1588*tx795*tx824*tx874; /* rule 927 */ - tx1497 = tx1582*tx1585*tx1588*tx895; /* rule 928 */ - tx1498 = tx1582*tx1585*tx796*tx824*tx905; /* rule 929 */ - tx1499 = -3*tx1582*tx1585*tx796*tx818*tx839*tx993; /* rule 930 */ - tx1500 = tx1107 + tx1324 + tx1494 + tx1495 + tx1496 + tx1497 + tx1498 + tx1499; /* rule 931 */ - tx1501 = 3*K*tx1500*tx852; /* rule 932 */ - tx1502 = 6.*K*tx842*tx911*tx952; /* rule 933 */ - ohx3z4 = tx1501 + tx1502; /* rule 934 */ + tx706 = tx107*tx794*tx797*tx800; /* rule 926 */ + tx707 = tx37*tx5*tx60*tx797*tx800; /* rule 927 */ + tx708 = -tx678; /* rule 928 */ + tx709 = tx118*tx37*tx794*tx797*tx8; /* rule 929 */ + tx710 = -3*tx205*tx30*tx52*tx794*tx797*tx8; /* rule 930 */ + tx711 = tx37*tx7*tx794*tx800*tx86; /* rule 931 */ + tx712 = tx321 + tx536 + tx706 + tx707 + tx708 + tx709 + tx710 + tx711; /* rule 932 */ + tx713 = 6.*K*tx123*tx164*tx54; /* rule 933 */ + tx714 = 3*K*tx64*tx712; /* rule 934 */ + ohx3z4 = tx713 + tx714; /* rule 935 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 2, ohx3z4); - tx1503 = tx1585*tx1588*tx810*tx848*tx922; /* rule 936 */ - tx1504 = tx1582*tx1588*tx815*tx874*tx922; /* rule 937 */ - tx1505 = tx1582*tx1585*tx818*tx905*tx922; /* rule 938 */ - tx1506 = tx1585*tx1588*tx800*tx848*tx938; /* rule 939 */ - tx1507 = tx1582*tx1588*tx803*tx874*tx938; /* rule 940 */ - tx1508 = tx1582*tx1585*tx805*tx905*tx938; /* rule 941 */ - tx1509 = 3*tx1582*tx1585*tx805*tx818*tx839*tx993; /* rule 942 */ - tx1510 = tx1135 + tx1154 + tx1210 + tx1223 + tx1277 + tx1353 + tx1403 + tx1446 + tx1503 + tx1504 + tx1505 + tx1506 + tx1507 + tx1508 + tx1509; /* rule 943 */ - tx1511 = 3*K*tx1510*tx852; /* rule 944 */ - tx1512 = 6.*K*tx842*tx927*tx943; /* rule 945 */ - ohy3z3 = tx1511 + tx1512; /* rule 946 */ + tx715 = tx118*tx150*tx17*tx794*tx797; /* rule 937 */ + tx716 = tx118*tx134*tx30*tx794*tx797; /* rule 938 */ + tx717 = 3*tx17*tx205*tx30*tx52*tx794*tx797; /* rule 939 */ + tx718 = tx12*tx150*tx60*tx797*tx800; /* rule 940 */ + tx719 = tx134*tx22*tx60*tx797*tx800; /* rule 941 */ + tx720 = tx15*tx150*tx794*tx800*tx86; /* rule 942 */ + tx721 = tx134*tx27*tx794*tx800*tx86; /* rule 943 */ + tx722 = tx345 + tx367 + tx421 + tx435 + tx489 + tx563 + tx615 + tx658 + tx715 + tx716 + tx717 + tx718 + tx719 + tx720 + tx721; /* rule 944 */ + tx723 = 6.*K*tx139*tx155*tx54; /* rule 945 */ + tx724 = 3*K*tx64*tx722; /* rule 946 */ + ohy3z3 = tx723 + tx724; /* rule 947 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 2, ohy3z3); - tx1513 = -tx1461; /* rule 948 */ - tx1514 = tx1585*tx1588*tx800*tx829*tx848; /* rule 949 */ - tx1515 = tx1582*tx1588*tx803*tx829*tx874; /* rule 950 */ - tx1516 = tx1582*tx1585*tx805*tx829*tx905; /* rule 951 */ - tx1517 = tx1582*tx1585*tx1588*tx913; /* rule 952 */ - tx1518 = tx1166 + tx1361 + tx1490 + tx1513 + tx1514 + tx1515 + tx1516 + tx1517; /* rule 953 */ - tx1519 = 3*K*tx1518*tx852; /* rule 954 */ - tx1520 = 6.*K*tx842*tx927*tx946; /* rule 955 */ - ohy3x4 = tx1519 + tx1520; /* rule 956 */ + tx725 = tx118*tx17*tx42*tx794*tx797; /* rule 949 */ + tx726 = tx125*tx794*tx797*tx800; /* rule 950 */ + tx727 = tx12*tx42*tx60*tx797*tx800; /* rule 951 */ + tx728 = -tx671; /* rule 952 */ + tx729 = tx15*tx42*tx794*tx800*tx86; /* rule 953 */ + tx730 = tx376 + tx572 + tx701 + tx725 + tx726 + tx727 + tx728 + tx729; /* rule 954 */ + tx731 = 6.*K*tx139*tx158*tx54; /* rule 955 */ + tx732 = 3*K*tx64*tx730; /* rule 956 */ + ohy3x4 = tx731 + tx732; /* rule 957 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 0, ohy3x4); - tx1521 = tx1585*tx1588*tx800*tx828*tx848; /* rule 958 */ - tx1522 = tx1582*tx1588*tx803*tx828*tx874; /* rule 959 */ - tx1523 = tx1582*tx1585*tx834*tx905; /* rule 960 */ - tx1524 = -(tx1582*tx1585*tx805*tx905*tx922); /* rule 961 */ - tx1525 = -3*tx1582*tx1585*tx825*tx839*tx993; /* rule 962 */ - tx1526 = tx1174 + tx1369 + tx1479 + tx1521 + tx1522 + tx1523 + tx1524 + tx1525; /* rule 963 */ - tx1527 = 3*K*tx1526*tx852; /* rule 964 */ - tx1528 = 6.*K*tx842*tx927*tx949; /* rule 965 */ - ohy3y4 = tx1527 + tx1528; /* rule 966 */ + tx733 = -(tx118*tx134*tx17*tx794*tx797); /* rule 959 */ + tx734 = tx118*tx45*tx794*tx797; /* rule 960 */ + tx735 = -3*tx205*tx33*tx52*tx794*tx797; /* rule 961 */ + tx736 = tx12*tx39*tx60*tx797*tx800; /* rule 962 */ + tx737 = tx15*tx39*tx794*tx800*tx86; /* rule 963 */ + tx738 = tx386 + tx581 + tx689 + tx733 + tx734 + tx735 + tx736 + tx737; /* rule 964 */ + tx739 = 6.*K*tx139*tx161*tx54; /* rule 965 */ + tx740 = 3*K*tx64*tx738; /* rule 966 */ + ohy3y4 = tx739 + tx740; /* rule 967 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 1, ohy3y4); - tx1529 = -tx1505; /* rule 968 */ - tx1530 = tx1585*tx1588*tx800*tx824*tx848; /* rule 969 */ - tx1531 = tx1582*tx1588*tx803*tx824*tx874; /* rule 970 */ - tx1532 = tx1582*tx1585*tx805*tx824*tx905; /* rule 971 */ - tx1533 = tx1582*tx1585*tx1588*tx912; /* rule 972 */ - tx1534 = -3*tx1582*tx1585*tx805*tx818*tx839*tx993; /* rule 973 */ - tx1535 = tx1187 + tx1380 + tx1529 + tx1530 + tx1531 + tx1532 + tx1533 + tx1534; /* rule 974 */ - tx1536 = 3*K*tx1535*tx852; /* rule 975 */ - tx1537 = 6.*K*tx842*tx927*tx952; /* rule 976 */ - ohy3z4 = tx1536 + tx1537; /* rule 977 */ + tx741 = tx118*tx17*tx37*tx794*tx797; /* rule 969 */ + tx742 = tx124*tx794*tx797*tx800; /* rule 970 */ + tx743 = -3*tx17*tx205*tx30*tx52*tx794*tx797; /* rule 971 */ + tx744 = tx12*tx37*tx60*tx797*tx800; /* rule 972 */ + tx745 = -tx716; /* rule 973 */ + tx746 = tx15*tx37*tx794*tx800*tx86; /* rule 974 */ + tx747 = tx399 + tx592 + tx741 + tx742 + tx743 + tx744 + tx745 + tx746; /* rule 975 */ + tx748 = 6.*K*tx139*tx164*tx54; /* rule 976 */ + tx749 = 3*K*tx64*tx747; /* rule 977 */ + ohy3z4 = tx748 + tx749; /* rule 978 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 2, ohy3z4); - tx1538 = -tx1471; /* rule 979 */ - tx1539 = tx1585*tx1588*tx810*tx829*tx848; /* rule 980 */ - tx1540 = tx1582*tx1588*tx815*tx829*tx874; /* rule 981 */ - tx1541 = tx1582*tx1585*tx818*tx829*tx905; /* rule 982 */ - tx1542 = tx1582*tx1585*tx1588*tx929; /* rule 983 */ - tx1543 = tx1240 + tx1411 + tx1499 + tx1538 + tx1539 + tx1540 + tx1541 + tx1542; /* rule 984 */ - tx1544 = 3*K*tx1543*tx852; /* rule 985 */ - tx1545 = 6.*K*tx842*tx943*tx946; /* rule 986 */ - ohz3x4 = tx1544 + tx1545; /* rule 987 */ + tx750 = tx118*tx30*tx42*tx794*tx797; /* rule 980 */ + tx751 = tx141*tx794*tx797*tx800; /* rule 981 */ + tx752 = tx22*tx42*tx60*tx797*tx800; /* rule 982 */ + tx753 = -tx681; /* rule 983 */ + tx754 = tx27*tx42*tx794*tx800*tx86; /* rule 984 */ + tx755 = tx452 + tx624 + tx710 + tx750 + tx751 + tx752 + tx753 + tx754; /* rule 985 */ + tx756 = 6.*K*tx155*tx158*tx54; /* rule 986 */ + tx757 = 3*K*tx64*tx755; /* rule 987 */ + ohz3x4 = tx756 + tx757; /* rule 988 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 0, ohz3x4); - tx1546 = -tx1508; /* rule 989 */ - tx1547 = tx1585*tx1588*tx810*tx828*tx848; /* rule 990 */ - tx1548 = tx1582*tx1588*tx815*tx828*tx874; /* rule 991 */ - tx1549 = tx1582*tx1585*tx818*tx828*tx905; /* rule 992 */ - tx1550 = tx1582*tx1585*tx1588*tx928; /* rule 993 */ - tx1551 = tx1252 + tx1421 + tx1534 + tx1546 + tx1547 + tx1548 + tx1549 + tx1550; /* rule 994 */ - tx1552 = 3*K*tx1551*tx852; /* rule 995 */ - tx1553 = 6.*K*tx842*tx943*tx949; /* rule 996 */ - ohz3y4 = tx1552 + tx1553; /* rule 997 */ + tx758 = tx118*tx30*tx39*tx794*tx797; /* rule 990 */ + tx759 = tx140*tx794*tx797*tx800; /* rule 991 */ + tx760 = tx22*tx39*tx60*tx797*tx800; /* rule 992 */ + tx761 = -tx715; /* rule 993 */ + tx762 = tx27*tx39*tx794*tx800*tx86; /* rule 994 */ + tx763 = tx464 + tx635 + tx743 + tx758 + tx759 + tx760 + tx761 + tx762; /* rule 995 */ + tx764 = 6.*K*tx155*tx161*tx54; /* rule 996 */ + tx765 = 3*K*tx64*tx763; /* rule 997 */ + ohz3y4 = tx764 + tx765; /* rule 998 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 1, ohz3y4); - tx1554 = tx1585*tx1588*tx810*tx824*tx848; /* rule 999 */ - tx1555 = tx1582*tx1588*tx815*tx824*tx874; /* rule 1000 */ - tx1556 = tx1582*tx1585*tx831*tx905; /* rule 1001 */ - tx1557 = -(tx1582*tx1585*tx818*tx905*tx938); /* rule 1002 */ - tx1558 = -3*tx1582*tx1585*tx830*tx839*tx993; /* rule 1003 */ - tx1559 = tx1260 + tx1429 + tx1479 + tx1554 + tx1555 + tx1556 + tx1557 + tx1558; /* rule 1004 */ - tx1560 = 3*K*tx1559*tx852; /* rule 1005 */ - tx1561 = 6.*K*tx842*tx943*tx952; /* rule 1006 */ - ohz3z4 = tx1560 + tx1561; /* rule 1007 */ + tx766 = -(tx118*tx150*tx30*tx794*tx797); /* rule 1000 */ + tx767 = tx118*tx43*tx794*tx797; /* rule 1001 */ + tx768 = -3*tx205*tx36*tx52*tx794*tx797; /* rule 1002 */ + tx769 = tx22*tx37*tx60*tx797*tx800; /* rule 1003 */ + tx770 = tx27*tx37*tx794*tx800*tx86; /* rule 1004 */ + tx771 = tx472 + tx644 + tx689 + tx766 + tx767 + tx768 + tx769 + tx770; /* rule 1005 */ + tx772 = 6.*K*tx155*tx164*tx54; /* rule 1006 */ + tx773 = 3*K*tx64*tx771; /* rule 1007 */ + ohz3z4 = tx772 + tx773; /* rule 1008 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 2, ohz3z4); - tx1562 = -tx1489; /* rule 1009 */ - tx1563 = -tx1516; /* rule 1010 */ - tx1564 = tx1462 + tx1562 + tx1563; /* rule 1011 */ - tx1565 = 3*K*tx1564*tx852; /* rule 1012 */ - tx1566 = 6.*K*tx842*tx946*tx949; /* rule 1013 */ - ohx4y4 = tx1565 + tx1566; /* rule 1014 */ + tx774 = -tx700; /* rule 1010 */ + tx775 = -tx725; /* rule 1011 */ + tx776 = tx672 + tx774 + tx775; /* rule 1012 */ + tx777 = 6.*K*tx158*tx161*tx54; /* rule 1013 */ + tx778 = 3*K*tx64*tx776; /* rule 1014 */ + ohx4y4 = tx777 + tx778; /* rule 1015 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 1, ohx4y4); - tx1567 = -tx1498; /* rule 1016 */ - tx1568 = -tx1541; /* rule 1017 */ - tx1569 = tx1472 + tx1567 + tx1568; /* rule 1018 */ - tx1570 = 3*K*tx1569*tx852; /* rule 1019 */ - tx1571 = 6.*K*tx842*tx946*tx952; /* rule 1020 */ - ohx4z4 = tx1570 + tx1571; /* rule 1021 */ + tx779 = -tx709; /* rule 1017 */ + tx780 = -tx750; /* rule 1018 */ + tx781 = tx682 + tx779 + tx780; /* rule 1019 */ + tx782 = 6.*K*tx158*tx164*tx54; /* rule 1020 */ + tx783 = 3*K*tx64*tx781; /* rule 1021 */ + ohx4z4 = tx782 + tx783; /* rule 1022 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 2, ohx4z4); - tx1572 = -tx1532; /* rule 1023 */ - tx1573 = -tx1549; /* rule 1024 */ - tx1574 = tx1509 + tx1572 + tx1573; /* rule 1025 */ - tx1575 = 3*K*tx1574*tx852; /* rule 1026 */ - tx1576 = 6.*K*tx842*tx949*tx952; /* rule 1027 */ - ohy4z4 = tx1575 + tx1576; /* rule 1028 */ + tx784 = -tx741; /* rule 1024 */ + tx785 = -tx758; /* rule 1025 */ + tx786 = tx717 + tx784 + tx785; /* rule 1026 */ + tx787 = 6.*K*tx161*tx164*tx54; /* rule 1027 */ + tx788 = 3*K*tx64*tx786; /* rule 1028 */ + ohy4z4 = tx787 + tx788; /* rule 1029 */ CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 1, I4, 2, ohy4z4); } /*if calcOffDiagonalHessian */ #endif /* CHIRAL_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -1059,4 +1035,5 @@ This is an open source license for the CANDO software from Temple University, bu #endif /* CHIRAL_RESTRAINT_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* CHIRAL_RESTRAINT_CALC_FORCE ]*/ + SKIP_term: (void)0; } /*ChiralTest>0.0*/ diff --git a/include/cando/chem/energy_functions/_ChiralRestraint_termDeclares.cc b/include/cando/chem/energy_functions/_ChiralRestraint_termDeclares.cc index d46d1263..8bc29591 100644 --- a/include/cando/chem/energy_functions/_ChiralRestraint_termDeclares.cc +++ b/include/cando/chem/energy_functions/_ChiralRestraint_termDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _ChiralRestraint_termDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ #if USE_EXPLICIT_DECLARES // declare variables DECLARE_FLOAT(ChiralTest); @@ -129,603 +104,773 @@ DECLARE_FLOAT(ohz2z4); DECLARE_FLOAT(ohz3x4); DECLARE_FLOAT(ohz3y4); DECLARE_FLOAT(ohz3z4); -DECLARE_FLOAT(tx1000); -DECLARE_FLOAT(tx1001); -DECLARE_FLOAT(tx1002); -DECLARE_FLOAT(tx1003); -DECLARE_FLOAT(tx1004); -DECLARE_FLOAT(tx1005); -DECLARE_FLOAT(tx1006); -DECLARE_FLOAT(tx1007); -DECLARE_FLOAT(tx1008); -DECLARE_FLOAT(tx1009); -DECLARE_FLOAT(tx1010); -DECLARE_FLOAT(tx1011); -DECLARE_FLOAT(tx1012); -DECLARE_FLOAT(tx1013); -DECLARE_FLOAT(tx1014); -DECLARE_FLOAT(tx1015); -DECLARE_FLOAT(tx1016); -DECLARE_FLOAT(tx1017); -DECLARE_FLOAT(tx1018); -DECLARE_FLOAT(tx1019); -DECLARE_FLOAT(tx1020); -DECLARE_FLOAT(tx1021); -DECLARE_FLOAT(tx1022); -DECLARE_FLOAT(tx1023); -DECLARE_FLOAT(tx1024); -DECLARE_FLOAT(tx1025); -DECLARE_FLOAT(tx1026); -DECLARE_FLOAT(tx1027); -DECLARE_FLOAT(tx1028); -DECLARE_FLOAT(tx1029); -DECLARE_FLOAT(tx1030); -DECLARE_FLOAT(tx1031); -DECLARE_FLOAT(tx1032); -DECLARE_FLOAT(tx1033); -DECLARE_FLOAT(tx1034); -DECLARE_FLOAT(tx1035); -DECLARE_FLOAT(tx1036); -DECLARE_FLOAT(tx1037); -DECLARE_FLOAT(tx1038); -DECLARE_FLOAT(tx1039); -DECLARE_FLOAT(tx1040); -DECLARE_FLOAT(tx1041); -DECLARE_FLOAT(tx1042); -DECLARE_FLOAT(tx1043); -DECLARE_FLOAT(tx1044); -DECLARE_FLOAT(tx1045); -DECLARE_FLOAT(tx1046); -DECLARE_FLOAT(tx1047); -DECLARE_FLOAT(tx1048); -DECLARE_FLOAT(tx1049); -DECLARE_FLOAT(tx1050); -DECLARE_FLOAT(tx1051); -DECLARE_FLOAT(tx1052); -DECLARE_FLOAT(tx1053); -DECLARE_FLOAT(tx1054); -DECLARE_FLOAT(tx1055); -DECLARE_FLOAT(tx1056); -DECLARE_FLOAT(tx1057); -DECLARE_FLOAT(tx1058); -DECLARE_FLOAT(tx1059); -DECLARE_FLOAT(tx1060); -DECLARE_FLOAT(tx1061); -DECLARE_FLOAT(tx1062); -DECLARE_FLOAT(tx1063); -DECLARE_FLOAT(tx1064); -DECLARE_FLOAT(tx1065); -DECLARE_FLOAT(tx1066); -DECLARE_FLOAT(tx1067); -DECLARE_FLOAT(tx1068); -DECLARE_FLOAT(tx1069); -DECLARE_FLOAT(tx1070); -DECLARE_FLOAT(tx1071); -DECLARE_FLOAT(tx1072); -DECLARE_FLOAT(tx1073); -DECLARE_FLOAT(tx1074); -DECLARE_FLOAT(tx1075); -DECLARE_FLOAT(tx1076); -DECLARE_FLOAT(tx1077); -DECLARE_FLOAT(tx1078); -DECLARE_FLOAT(tx1079); -DECLARE_FLOAT(tx1080); -DECLARE_FLOAT(tx1081); -DECLARE_FLOAT(tx1082); -DECLARE_FLOAT(tx1083); -DECLARE_FLOAT(tx1084); -DECLARE_FLOAT(tx1085); -DECLARE_FLOAT(tx1086); -DECLARE_FLOAT(tx1087); -DECLARE_FLOAT(tx1088); -DECLARE_FLOAT(tx1089); -DECLARE_FLOAT(tx1090); -DECLARE_FLOAT(tx1091); -DECLARE_FLOAT(tx1092); -DECLARE_FLOAT(tx1093); -DECLARE_FLOAT(tx1094); -DECLARE_FLOAT(tx1095); -DECLARE_FLOAT(tx1096); -DECLARE_FLOAT(tx1097); -DECLARE_FLOAT(tx1098); -DECLARE_FLOAT(tx1099); -DECLARE_FLOAT(tx1100); -DECLARE_FLOAT(tx1101); -DECLARE_FLOAT(tx1102); -DECLARE_FLOAT(tx1103); -DECLARE_FLOAT(tx1104); -DECLARE_FLOAT(tx1105); -DECLARE_FLOAT(tx1106); -DECLARE_FLOAT(tx1107); -DECLARE_FLOAT(tx1108); -DECLARE_FLOAT(tx1109); -DECLARE_FLOAT(tx1110); -DECLARE_FLOAT(tx1111); -DECLARE_FLOAT(tx1112); -DECLARE_FLOAT(tx1113); -DECLARE_FLOAT(tx1114); -DECLARE_FLOAT(tx1115); -DECLARE_FLOAT(tx1116); -DECLARE_FLOAT(tx1117); -DECLARE_FLOAT(tx1118); -DECLARE_FLOAT(tx1119); -DECLARE_FLOAT(tx1120); -DECLARE_FLOAT(tx1121); -DECLARE_FLOAT(tx1122); -DECLARE_FLOAT(tx1123); -DECLARE_FLOAT(tx1124); -DECLARE_FLOAT(tx1125); -DECLARE_FLOAT(tx1126); -DECLARE_FLOAT(tx1127); -DECLARE_FLOAT(tx1128); -DECLARE_FLOAT(tx1129); -DECLARE_FLOAT(tx1130); -DECLARE_FLOAT(tx1131); -DECLARE_FLOAT(tx1132); -DECLARE_FLOAT(tx1133); -DECLARE_FLOAT(tx1134); -DECLARE_FLOAT(tx1135); -DECLARE_FLOAT(tx1136); -DECLARE_FLOAT(tx1137); -DECLARE_FLOAT(tx1138); -DECLARE_FLOAT(tx1139); -DECLARE_FLOAT(tx1140); -DECLARE_FLOAT(tx1141); -DECLARE_FLOAT(tx1142); -DECLARE_FLOAT(tx1143); -DECLARE_FLOAT(tx1144); -DECLARE_FLOAT(tx1145); -DECLARE_FLOAT(tx1146); -DECLARE_FLOAT(tx1147); -DECLARE_FLOAT(tx1148); -DECLARE_FLOAT(tx1149); -DECLARE_FLOAT(tx1150); -DECLARE_FLOAT(tx1151); -DECLARE_FLOAT(tx1152); -DECLARE_FLOAT(tx1153); -DECLARE_FLOAT(tx1154); -DECLARE_FLOAT(tx1155); -DECLARE_FLOAT(tx1156); -DECLARE_FLOAT(tx1157); -DECLARE_FLOAT(tx1158); -DECLARE_FLOAT(tx1159); -DECLARE_FLOAT(tx1160); -DECLARE_FLOAT(tx1161); -DECLARE_FLOAT(tx1162); -DECLARE_FLOAT(tx1163); -DECLARE_FLOAT(tx1164); -DECLARE_FLOAT(tx1165); -DECLARE_FLOAT(tx1166); -DECLARE_FLOAT(tx1167); -DECLARE_FLOAT(tx1168); -DECLARE_FLOAT(tx1169); -DECLARE_FLOAT(tx1170); -DECLARE_FLOAT(tx1171); -DECLARE_FLOAT(tx1172); -DECLARE_FLOAT(tx1173); -DECLARE_FLOAT(tx1174); -DECLARE_FLOAT(tx1175); -DECLARE_FLOAT(tx1176); -DECLARE_FLOAT(tx1177); -DECLARE_FLOAT(tx1178); -DECLARE_FLOAT(tx1179); -DECLARE_FLOAT(tx1180); -DECLARE_FLOAT(tx1181); -DECLARE_FLOAT(tx1182); -DECLARE_FLOAT(tx1183); -DECLARE_FLOAT(tx1184); -DECLARE_FLOAT(tx1185); -DECLARE_FLOAT(tx1186); -DECLARE_FLOAT(tx1187); -DECLARE_FLOAT(tx1188); -DECLARE_FLOAT(tx1189); -DECLARE_FLOAT(tx1190); -DECLARE_FLOAT(tx1191); -DECLARE_FLOAT(tx1192); -DECLARE_FLOAT(tx1193); -DECLARE_FLOAT(tx1194); -DECLARE_FLOAT(tx1195); -DECLARE_FLOAT(tx1196); -DECLARE_FLOAT(tx1197); -DECLARE_FLOAT(tx1198); -DECLARE_FLOAT(tx1199); -DECLARE_FLOAT(tx1200); -DECLARE_FLOAT(tx1201); -DECLARE_FLOAT(tx1202); -DECLARE_FLOAT(tx1203); -DECLARE_FLOAT(tx1204); -DECLARE_FLOAT(tx1205); -DECLARE_FLOAT(tx1206); -DECLARE_FLOAT(tx1207); -DECLARE_FLOAT(tx1208); -DECLARE_FLOAT(tx1209); -DECLARE_FLOAT(tx1210); -DECLARE_FLOAT(tx1211); -DECLARE_FLOAT(tx1212); -DECLARE_FLOAT(tx1213); -DECLARE_FLOAT(tx1214); -DECLARE_FLOAT(tx1215); -DECLARE_FLOAT(tx1216); -DECLARE_FLOAT(tx1217); -DECLARE_FLOAT(tx1218); -DECLARE_FLOAT(tx1219); -DECLARE_FLOAT(tx1220); -DECLARE_FLOAT(tx1221); -DECLARE_FLOAT(tx1222); -DECLARE_FLOAT(tx1223); -DECLARE_FLOAT(tx1224); -DECLARE_FLOAT(tx1225); -DECLARE_FLOAT(tx1226); -DECLARE_FLOAT(tx1227); -DECLARE_FLOAT(tx1228); -DECLARE_FLOAT(tx1229); -DECLARE_FLOAT(tx1230); -DECLARE_FLOAT(tx1231); -DECLARE_FLOAT(tx1232); -DECLARE_FLOAT(tx1233); -DECLARE_FLOAT(tx1234); -DECLARE_FLOAT(tx1235); -DECLARE_FLOAT(tx1236); -DECLARE_FLOAT(tx1237); -DECLARE_FLOAT(tx1238); -DECLARE_FLOAT(tx1239); -DECLARE_FLOAT(tx1240); -DECLARE_FLOAT(tx1241); -DECLARE_FLOAT(tx1242); -DECLARE_FLOAT(tx1243); -DECLARE_FLOAT(tx1244); -DECLARE_FLOAT(tx1245); -DECLARE_FLOAT(tx1246); -DECLARE_FLOAT(tx1247); -DECLARE_FLOAT(tx1248); -DECLARE_FLOAT(tx1249); -DECLARE_FLOAT(tx1250); -DECLARE_FLOAT(tx1251); -DECLARE_FLOAT(tx1252); -DECLARE_FLOAT(tx1253); -DECLARE_FLOAT(tx1254); -DECLARE_FLOAT(tx1255); -DECLARE_FLOAT(tx1256); -DECLARE_FLOAT(tx1257); -DECLARE_FLOAT(tx1258); -DECLARE_FLOAT(tx1259); -DECLARE_FLOAT(tx1260); -DECLARE_FLOAT(tx1261); -DECLARE_FLOAT(tx1262); -DECLARE_FLOAT(tx1263); -DECLARE_FLOAT(tx1264); -DECLARE_FLOAT(tx1265); -DECLARE_FLOAT(tx1266); -DECLARE_FLOAT(tx1267); -DECLARE_FLOAT(tx1268); -DECLARE_FLOAT(tx1269); -DECLARE_FLOAT(tx1270); -DECLARE_FLOAT(tx1271); -DECLARE_FLOAT(tx1272); -DECLARE_FLOAT(tx1273); -DECLARE_FLOAT(tx1274); -DECLARE_FLOAT(tx1275); -DECLARE_FLOAT(tx1276); -DECLARE_FLOAT(tx1277); -DECLARE_FLOAT(tx1278); -DECLARE_FLOAT(tx1279); -DECLARE_FLOAT(tx1280); -DECLARE_FLOAT(tx1281); -DECLARE_FLOAT(tx1282); -DECLARE_FLOAT(tx1283); -DECLARE_FLOAT(tx1284); -DECLARE_FLOAT(tx1285); -DECLARE_FLOAT(tx1286); -DECLARE_FLOAT(tx1287); -DECLARE_FLOAT(tx1288); -DECLARE_FLOAT(tx1289); -DECLARE_FLOAT(tx1290); -DECLARE_FLOAT(tx1291); -DECLARE_FLOAT(tx1292); -DECLARE_FLOAT(tx1293); -DECLARE_FLOAT(tx1294); -DECLARE_FLOAT(tx1295); -DECLARE_FLOAT(tx1296); -DECLARE_FLOAT(tx1297); -DECLARE_FLOAT(tx1298); -DECLARE_FLOAT(tx1299); -DECLARE_FLOAT(tx1300); -DECLARE_FLOAT(tx1301); -DECLARE_FLOAT(tx1302); -DECLARE_FLOAT(tx1303); -DECLARE_FLOAT(tx1304); -DECLARE_FLOAT(tx1305); -DECLARE_FLOAT(tx1306); -DECLARE_FLOAT(tx1307); -DECLARE_FLOAT(tx1308); -DECLARE_FLOAT(tx1309); -DECLARE_FLOAT(tx1310); -DECLARE_FLOAT(tx1311); -DECLARE_FLOAT(tx1312); -DECLARE_FLOAT(tx1313); -DECLARE_FLOAT(tx1314); -DECLARE_FLOAT(tx1315); -DECLARE_FLOAT(tx1316); -DECLARE_FLOAT(tx1317); -DECLARE_FLOAT(tx1318); -DECLARE_FLOAT(tx1319); -DECLARE_FLOAT(tx1320); -DECLARE_FLOAT(tx1321); -DECLARE_FLOAT(tx1322); -DECLARE_FLOAT(tx1323); -DECLARE_FLOAT(tx1324); -DECLARE_FLOAT(tx1325); -DECLARE_FLOAT(tx1326); -DECLARE_FLOAT(tx1327); -DECLARE_FLOAT(tx1328); -DECLARE_FLOAT(tx1329); -DECLARE_FLOAT(tx1330); -DECLARE_FLOAT(tx1331); -DECLARE_FLOAT(tx1332); -DECLARE_FLOAT(tx1333); -DECLARE_FLOAT(tx1334); -DECLARE_FLOAT(tx1335); -DECLARE_FLOAT(tx1336); -DECLARE_FLOAT(tx1337); -DECLARE_FLOAT(tx1338); -DECLARE_FLOAT(tx1339); -DECLARE_FLOAT(tx1340); -DECLARE_FLOAT(tx1341); -DECLARE_FLOAT(tx1342); -DECLARE_FLOAT(tx1343); -DECLARE_FLOAT(tx1344); -DECLARE_FLOAT(tx1345); -DECLARE_FLOAT(tx1346); -DECLARE_FLOAT(tx1347); -DECLARE_FLOAT(tx1348); -DECLARE_FLOAT(tx1349); -DECLARE_FLOAT(tx1350); -DECLARE_FLOAT(tx1351); -DECLARE_FLOAT(tx1352); -DECLARE_FLOAT(tx1353); -DECLARE_FLOAT(tx1354); -DECLARE_FLOAT(tx1355); -DECLARE_FLOAT(tx1356); -DECLARE_FLOAT(tx1357); -DECLARE_FLOAT(tx1358); -DECLARE_FLOAT(tx1359); -DECLARE_FLOAT(tx1360); -DECLARE_FLOAT(tx1361); -DECLARE_FLOAT(tx1362); -DECLARE_FLOAT(tx1363); -DECLARE_FLOAT(tx1364); -DECLARE_FLOAT(tx1365); -DECLARE_FLOAT(tx1366); -DECLARE_FLOAT(tx1367); -DECLARE_FLOAT(tx1368); -DECLARE_FLOAT(tx1369); -DECLARE_FLOAT(tx1370); -DECLARE_FLOAT(tx1371); -DECLARE_FLOAT(tx1372); -DECLARE_FLOAT(tx1373); -DECLARE_FLOAT(tx1374); -DECLARE_FLOAT(tx1375); -DECLARE_FLOAT(tx1376); -DECLARE_FLOAT(tx1377); -DECLARE_FLOAT(tx1378); -DECLARE_FLOAT(tx1379); -DECLARE_FLOAT(tx1380); -DECLARE_FLOAT(tx1381); -DECLARE_FLOAT(tx1382); -DECLARE_FLOAT(tx1383); -DECLARE_FLOAT(tx1384); -DECLARE_FLOAT(tx1385); -DECLARE_FLOAT(tx1386); -DECLARE_FLOAT(tx1387); -DECLARE_FLOAT(tx1388); -DECLARE_FLOAT(tx1389); -DECLARE_FLOAT(tx1390); -DECLARE_FLOAT(tx1391); -DECLARE_FLOAT(tx1392); -DECLARE_FLOAT(tx1393); -DECLARE_FLOAT(tx1394); -DECLARE_FLOAT(tx1395); -DECLARE_FLOAT(tx1396); -DECLARE_FLOAT(tx1397); -DECLARE_FLOAT(tx1398); -DECLARE_FLOAT(tx1399); -DECLARE_FLOAT(tx1400); -DECLARE_FLOAT(tx1401); -DECLARE_FLOAT(tx1402); -DECLARE_FLOAT(tx1403); -DECLARE_FLOAT(tx1404); -DECLARE_FLOAT(tx1405); -DECLARE_FLOAT(tx1406); -DECLARE_FLOAT(tx1407); -DECLARE_FLOAT(tx1408); -DECLARE_FLOAT(tx1409); -DECLARE_FLOAT(tx1410); -DECLARE_FLOAT(tx1411); -DECLARE_FLOAT(tx1412); -DECLARE_FLOAT(tx1413); -DECLARE_FLOAT(tx1414); -DECLARE_FLOAT(tx1415); -DECLARE_FLOAT(tx1416); -DECLARE_FLOAT(tx1417); -DECLARE_FLOAT(tx1418); -DECLARE_FLOAT(tx1419); -DECLARE_FLOAT(tx1420); -DECLARE_FLOAT(tx1421); -DECLARE_FLOAT(tx1422); -DECLARE_FLOAT(tx1423); -DECLARE_FLOAT(tx1424); -DECLARE_FLOAT(tx1425); -DECLARE_FLOAT(tx1426); -DECLARE_FLOAT(tx1427); -DECLARE_FLOAT(tx1428); -DECLARE_FLOAT(tx1429); -DECLARE_FLOAT(tx1430); -DECLARE_FLOAT(tx1431); -DECLARE_FLOAT(tx1432); -DECLARE_FLOAT(tx1433); -DECLARE_FLOAT(tx1434); -DECLARE_FLOAT(tx1435); -DECLARE_FLOAT(tx1436); -DECLARE_FLOAT(tx1437); -DECLARE_FLOAT(tx1438); -DECLARE_FLOAT(tx1439); -DECLARE_FLOAT(tx1440); -DECLARE_FLOAT(tx1441); -DECLARE_FLOAT(tx1442); -DECLARE_FLOAT(tx1443); -DECLARE_FLOAT(tx1444); -DECLARE_FLOAT(tx1445); -DECLARE_FLOAT(tx1446); -DECLARE_FLOAT(tx1447); -DECLARE_FLOAT(tx1448); -DECLARE_FLOAT(tx1449); -DECLARE_FLOAT(tx1450); -DECLARE_FLOAT(tx1451); -DECLARE_FLOAT(tx1452); -DECLARE_FLOAT(tx1453); -DECLARE_FLOAT(tx1454); -DECLARE_FLOAT(tx1455); -DECLARE_FLOAT(tx1456); -DECLARE_FLOAT(tx1457); -DECLARE_FLOAT(tx1458); -DECLARE_FLOAT(tx1459); -DECLARE_FLOAT(tx1460); -DECLARE_FLOAT(tx1461); -DECLARE_FLOAT(tx1462); -DECLARE_FLOAT(tx1463); -DECLARE_FLOAT(tx1464); -DECLARE_FLOAT(tx1465); -DECLARE_FLOAT(tx1466); -DECLARE_FLOAT(tx1467); -DECLARE_FLOAT(tx1468); -DECLARE_FLOAT(tx1469); -DECLARE_FLOAT(tx1470); -DECLARE_FLOAT(tx1471); -DECLARE_FLOAT(tx1472); -DECLARE_FLOAT(tx1473); -DECLARE_FLOAT(tx1474); -DECLARE_FLOAT(tx1475); -DECLARE_FLOAT(tx1476); -DECLARE_FLOAT(tx1477); -DECLARE_FLOAT(tx1478); -DECLARE_FLOAT(tx1479); -DECLARE_FLOAT(tx1480); -DECLARE_FLOAT(tx1481); -DECLARE_FLOAT(tx1482); -DECLARE_FLOAT(tx1483); -DECLARE_FLOAT(tx1484); -DECLARE_FLOAT(tx1485); -DECLARE_FLOAT(tx1486); -DECLARE_FLOAT(tx1487); -DECLARE_FLOAT(tx1488); -DECLARE_FLOAT(tx1489); -DECLARE_FLOAT(tx1490); -DECLARE_FLOAT(tx1491); -DECLARE_FLOAT(tx1492); -DECLARE_FLOAT(tx1493); -DECLARE_FLOAT(tx1494); -DECLARE_FLOAT(tx1495); -DECLARE_FLOAT(tx1496); -DECLARE_FLOAT(tx1497); -DECLARE_FLOAT(tx1498); -DECLARE_FLOAT(tx1499); -DECLARE_FLOAT(tx1500); -DECLARE_FLOAT(tx1501); -DECLARE_FLOAT(tx1502); -DECLARE_FLOAT(tx1503); -DECLARE_FLOAT(tx1504); -DECLARE_FLOAT(tx1505); -DECLARE_FLOAT(tx1506); -DECLARE_FLOAT(tx1507); -DECLARE_FLOAT(tx1508); -DECLARE_FLOAT(tx1509); -DECLARE_FLOAT(tx1510); -DECLARE_FLOAT(tx1511); -DECLARE_FLOAT(tx1512); -DECLARE_FLOAT(tx1513); -DECLARE_FLOAT(tx1514); -DECLARE_FLOAT(tx1515); -DECLARE_FLOAT(tx1516); -DECLARE_FLOAT(tx1517); -DECLARE_FLOAT(tx1518); -DECLARE_FLOAT(tx1519); -DECLARE_FLOAT(tx1520); -DECLARE_FLOAT(tx1521); -DECLARE_FLOAT(tx1522); -DECLARE_FLOAT(tx1523); -DECLARE_FLOAT(tx1524); -DECLARE_FLOAT(tx1525); -DECLARE_FLOAT(tx1526); -DECLARE_FLOAT(tx1527); -DECLARE_FLOAT(tx1528); -DECLARE_FLOAT(tx1529); -DECLARE_FLOAT(tx1530); -DECLARE_FLOAT(tx1531); -DECLARE_FLOAT(tx1532); -DECLARE_FLOAT(tx1533); -DECLARE_FLOAT(tx1534); -DECLARE_FLOAT(tx1535); -DECLARE_FLOAT(tx1536); -DECLARE_FLOAT(tx1537); -DECLARE_FLOAT(tx1538); -DECLARE_FLOAT(tx1539); -DECLARE_FLOAT(tx1540); -DECLARE_FLOAT(tx1541); -DECLARE_FLOAT(tx1542); -DECLARE_FLOAT(tx1543); -DECLARE_FLOAT(tx1544); -DECLARE_FLOAT(tx1545); -DECLARE_FLOAT(tx1546); -DECLARE_FLOAT(tx1547); -DECLARE_FLOAT(tx1548); -DECLARE_FLOAT(tx1549); -DECLARE_FLOAT(tx1550); -DECLARE_FLOAT(tx1551); -DECLARE_FLOAT(tx1552); -DECLARE_FLOAT(tx1553); -DECLARE_FLOAT(tx1554); -DECLARE_FLOAT(tx1555); -DECLARE_FLOAT(tx1556); -DECLARE_FLOAT(tx1557); -DECLARE_FLOAT(tx1558); -DECLARE_FLOAT(tx1559); -DECLARE_FLOAT(tx1560); -DECLARE_FLOAT(tx1561); -DECLARE_FLOAT(tx1562); -DECLARE_FLOAT(tx1563); -DECLARE_FLOAT(tx1564); -DECLARE_FLOAT(tx1565); -DECLARE_FLOAT(tx1566); -DECLARE_FLOAT(tx1567); -DECLARE_FLOAT(tx1568); -DECLARE_FLOAT(tx1569); -DECLARE_FLOAT(tx1570); -DECLARE_FLOAT(tx1571); -DECLARE_FLOAT(tx1572); -DECLARE_FLOAT(tx1573); -DECLARE_FLOAT(tx1574); -DECLARE_FLOAT(tx1575); -DECLARE_FLOAT(tx1576); -DECLARE_FLOAT(tx1577); -DECLARE_FLOAT(tx1578); -DECLARE_FLOAT(tx1579); -DECLARE_FLOAT(tx1580); -DECLARE_FLOAT(tx1581); -DECLARE_FLOAT(tx1582); -DECLARE_FLOAT(tx1583); -DECLARE_FLOAT(tx1584); -DECLARE_FLOAT(tx1585); -DECLARE_FLOAT(tx1586); -DECLARE_FLOAT(tx1587); -DECLARE_FLOAT(tx1588); -DECLARE_FLOAT(tx1589); -DECLARE_FLOAT(tx1590); -DECLARE_FLOAT(tx1591); -DECLARE_FLOAT(tx1592); -DECLARE_FLOAT(tx1593); -DECLARE_FLOAT(tx1594); -DECLARE_FLOAT(tx1595); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx100); +DECLARE_FLOAT(tx101); +DECLARE_FLOAT(tx102); +DECLARE_FLOAT(tx103); +DECLARE_FLOAT(tx104); +DECLARE_FLOAT(tx105); +DECLARE_FLOAT(tx106); +DECLARE_FLOAT(tx107); +DECLARE_FLOAT(tx108); +DECLARE_FLOAT(tx109); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx110); +DECLARE_FLOAT(tx111); +DECLARE_FLOAT(tx112); +DECLARE_FLOAT(tx113); +DECLARE_FLOAT(tx114); +DECLARE_FLOAT(tx115); +DECLARE_FLOAT(tx116); +DECLARE_FLOAT(tx117); +DECLARE_FLOAT(tx118); +DECLARE_FLOAT(tx119); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx120); +DECLARE_FLOAT(tx121); +DECLARE_FLOAT(tx122); +DECLARE_FLOAT(tx123); +DECLARE_FLOAT(tx124); +DECLARE_FLOAT(tx125); +DECLARE_FLOAT(tx126); +DECLARE_FLOAT(tx127); +DECLARE_FLOAT(tx128); +DECLARE_FLOAT(tx129); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx130); +DECLARE_FLOAT(tx131); +DECLARE_FLOAT(tx132); +DECLARE_FLOAT(tx133); +DECLARE_FLOAT(tx134); +DECLARE_FLOAT(tx135); +DECLARE_FLOAT(tx136); +DECLARE_FLOAT(tx137); +DECLARE_FLOAT(tx138); +DECLARE_FLOAT(tx139); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx140); +DECLARE_FLOAT(tx141); +DECLARE_FLOAT(tx142); +DECLARE_FLOAT(tx143); +DECLARE_FLOAT(tx144); +DECLARE_FLOAT(tx145); +DECLARE_FLOAT(tx146); +DECLARE_FLOAT(tx147); +DECLARE_FLOAT(tx148); +DECLARE_FLOAT(tx149); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx150); +DECLARE_FLOAT(tx151); +DECLARE_FLOAT(tx152); +DECLARE_FLOAT(tx153); +DECLARE_FLOAT(tx154); +DECLARE_FLOAT(tx155); +DECLARE_FLOAT(tx156); +DECLARE_FLOAT(tx157); +DECLARE_FLOAT(tx158); +DECLARE_FLOAT(tx159); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx160); +DECLARE_FLOAT(tx161); +DECLARE_FLOAT(tx162); +DECLARE_FLOAT(tx163); +DECLARE_FLOAT(tx164); +DECLARE_FLOAT(tx165); +DECLARE_FLOAT(tx166); +DECLARE_FLOAT(tx167); +DECLARE_FLOAT(tx168); +DECLARE_FLOAT(tx169); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx170); +DECLARE_FLOAT(tx171); +DECLARE_FLOAT(tx172); +DECLARE_FLOAT(tx173); +DECLARE_FLOAT(tx174); +DECLARE_FLOAT(tx175); +DECLARE_FLOAT(tx176); +DECLARE_FLOAT(tx177); +DECLARE_FLOAT(tx178); +DECLARE_FLOAT(tx179); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx180); +DECLARE_FLOAT(tx181); +DECLARE_FLOAT(tx182); +DECLARE_FLOAT(tx183); +DECLARE_FLOAT(tx184); +DECLARE_FLOAT(tx185); +DECLARE_FLOAT(tx186); +DECLARE_FLOAT(tx187); +DECLARE_FLOAT(tx188); +DECLARE_FLOAT(tx189); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx190); +DECLARE_FLOAT(tx191); +DECLARE_FLOAT(tx192); +DECLARE_FLOAT(tx193); +DECLARE_FLOAT(tx194); +DECLARE_FLOAT(tx195); +DECLARE_FLOAT(tx196); +DECLARE_FLOAT(tx197); +DECLARE_FLOAT(tx198); +DECLARE_FLOAT(tx199); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx200); +DECLARE_FLOAT(tx201); +DECLARE_FLOAT(tx202); +DECLARE_FLOAT(tx203); +DECLARE_FLOAT(tx204); +DECLARE_FLOAT(tx205); +DECLARE_FLOAT(tx206); +DECLARE_FLOAT(tx207); +DECLARE_FLOAT(tx208); +DECLARE_FLOAT(tx209); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx210); +DECLARE_FLOAT(tx211); +DECLARE_FLOAT(tx212); +DECLARE_FLOAT(tx213); +DECLARE_FLOAT(tx214); +DECLARE_FLOAT(tx215); +DECLARE_FLOAT(tx216); +DECLARE_FLOAT(tx217); +DECLARE_FLOAT(tx218); +DECLARE_FLOAT(tx219); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx220); +DECLARE_FLOAT(tx221); +DECLARE_FLOAT(tx222); +DECLARE_FLOAT(tx223); +DECLARE_FLOAT(tx224); +DECLARE_FLOAT(tx225); +DECLARE_FLOAT(tx226); +DECLARE_FLOAT(tx227); +DECLARE_FLOAT(tx228); +DECLARE_FLOAT(tx229); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx230); +DECLARE_FLOAT(tx231); +DECLARE_FLOAT(tx232); +DECLARE_FLOAT(tx233); +DECLARE_FLOAT(tx234); +DECLARE_FLOAT(tx235); +DECLARE_FLOAT(tx236); +DECLARE_FLOAT(tx237); +DECLARE_FLOAT(tx238); +DECLARE_FLOAT(tx239); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx240); +DECLARE_FLOAT(tx241); +DECLARE_FLOAT(tx242); +DECLARE_FLOAT(tx243); +DECLARE_FLOAT(tx244); +DECLARE_FLOAT(tx245); +DECLARE_FLOAT(tx246); +DECLARE_FLOAT(tx247); +DECLARE_FLOAT(tx248); +DECLARE_FLOAT(tx249); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx250); +DECLARE_FLOAT(tx251); +DECLARE_FLOAT(tx252); +DECLARE_FLOAT(tx253); +DECLARE_FLOAT(tx254); +DECLARE_FLOAT(tx255); +DECLARE_FLOAT(tx256); +DECLARE_FLOAT(tx257); +DECLARE_FLOAT(tx258); +DECLARE_FLOAT(tx259); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx260); +DECLARE_FLOAT(tx261); +DECLARE_FLOAT(tx262); +DECLARE_FLOAT(tx263); +DECLARE_FLOAT(tx264); +DECLARE_FLOAT(tx265); +DECLARE_FLOAT(tx266); +DECLARE_FLOAT(tx267); +DECLARE_FLOAT(tx268); +DECLARE_FLOAT(tx269); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx270); +DECLARE_FLOAT(tx271); +DECLARE_FLOAT(tx272); +DECLARE_FLOAT(tx273); +DECLARE_FLOAT(tx274); +DECLARE_FLOAT(tx275); +DECLARE_FLOAT(tx276); +DECLARE_FLOAT(tx277); +DECLARE_FLOAT(tx278); +DECLARE_FLOAT(tx279); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx280); +DECLARE_FLOAT(tx281); +DECLARE_FLOAT(tx282); +DECLARE_FLOAT(tx283); +DECLARE_FLOAT(tx284); +DECLARE_FLOAT(tx285); +DECLARE_FLOAT(tx286); +DECLARE_FLOAT(tx287); +DECLARE_FLOAT(tx288); +DECLARE_FLOAT(tx289); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx290); +DECLARE_FLOAT(tx291); +DECLARE_FLOAT(tx292); +DECLARE_FLOAT(tx293); +DECLARE_FLOAT(tx294); +DECLARE_FLOAT(tx295); +DECLARE_FLOAT(tx296); +DECLARE_FLOAT(tx297); +DECLARE_FLOAT(tx298); +DECLARE_FLOAT(tx299); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx300); +DECLARE_FLOAT(tx301); +DECLARE_FLOAT(tx302); +DECLARE_FLOAT(tx303); +DECLARE_FLOAT(tx304); +DECLARE_FLOAT(tx305); +DECLARE_FLOAT(tx306); +DECLARE_FLOAT(tx307); +DECLARE_FLOAT(tx308); +DECLARE_FLOAT(tx309); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx310); +DECLARE_FLOAT(tx311); +DECLARE_FLOAT(tx312); +DECLARE_FLOAT(tx313); +DECLARE_FLOAT(tx314); +DECLARE_FLOAT(tx315); +DECLARE_FLOAT(tx316); +DECLARE_FLOAT(tx317); +DECLARE_FLOAT(tx318); +DECLARE_FLOAT(tx319); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx320); +DECLARE_FLOAT(tx321); +DECLARE_FLOAT(tx322); +DECLARE_FLOAT(tx323); +DECLARE_FLOAT(tx324); +DECLARE_FLOAT(tx325); +DECLARE_FLOAT(tx326); +DECLARE_FLOAT(tx327); +DECLARE_FLOAT(tx328); +DECLARE_FLOAT(tx329); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx330); +DECLARE_FLOAT(tx331); +DECLARE_FLOAT(tx332); +DECLARE_FLOAT(tx333); +DECLARE_FLOAT(tx334); +DECLARE_FLOAT(tx335); +DECLARE_FLOAT(tx336); +DECLARE_FLOAT(tx337); +DECLARE_FLOAT(tx338); +DECLARE_FLOAT(tx339); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx340); +DECLARE_FLOAT(tx341); +DECLARE_FLOAT(tx342); +DECLARE_FLOAT(tx343); +DECLARE_FLOAT(tx344); +DECLARE_FLOAT(tx345); +DECLARE_FLOAT(tx346); +DECLARE_FLOAT(tx347); +DECLARE_FLOAT(tx348); +DECLARE_FLOAT(tx349); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx350); +DECLARE_FLOAT(tx351); +DECLARE_FLOAT(tx352); +DECLARE_FLOAT(tx353); +DECLARE_FLOAT(tx354); +DECLARE_FLOAT(tx355); +DECLARE_FLOAT(tx356); +DECLARE_FLOAT(tx357); +DECLARE_FLOAT(tx358); +DECLARE_FLOAT(tx359); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx360); +DECLARE_FLOAT(tx361); +DECLARE_FLOAT(tx362); +DECLARE_FLOAT(tx363); +DECLARE_FLOAT(tx364); +DECLARE_FLOAT(tx365); +DECLARE_FLOAT(tx366); +DECLARE_FLOAT(tx367); +DECLARE_FLOAT(tx368); +DECLARE_FLOAT(tx369); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx370); +DECLARE_FLOAT(tx371); +DECLARE_FLOAT(tx372); +DECLARE_FLOAT(tx373); +DECLARE_FLOAT(tx374); +DECLARE_FLOAT(tx375); +DECLARE_FLOAT(tx376); +DECLARE_FLOAT(tx377); +DECLARE_FLOAT(tx378); +DECLARE_FLOAT(tx379); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx380); +DECLARE_FLOAT(tx381); +DECLARE_FLOAT(tx382); +DECLARE_FLOAT(tx383); +DECLARE_FLOAT(tx384); +DECLARE_FLOAT(tx385); +DECLARE_FLOAT(tx386); +DECLARE_FLOAT(tx387); +DECLARE_FLOAT(tx388); +DECLARE_FLOAT(tx389); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx390); +DECLARE_FLOAT(tx391); +DECLARE_FLOAT(tx392); +DECLARE_FLOAT(tx393); +DECLARE_FLOAT(tx394); +DECLARE_FLOAT(tx395); +DECLARE_FLOAT(tx396); +DECLARE_FLOAT(tx397); +DECLARE_FLOAT(tx398); +DECLARE_FLOAT(tx399); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx400); +DECLARE_FLOAT(tx401); +DECLARE_FLOAT(tx402); +DECLARE_FLOAT(tx403); +DECLARE_FLOAT(tx404); +DECLARE_FLOAT(tx405); +DECLARE_FLOAT(tx406); +DECLARE_FLOAT(tx407); +DECLARE_FLOAT(tx408); +DECLARE_FLOAT(tx409); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx410); +DECLARE_FLOAT(tx411); +DECLARE_FLOAT(tx412); +DECLARE_FLOAT(tx413); +DECLARE_FLOAT(tx414); +DECLARE_FLOAT(tx415); +DECLARE_FLOAT(tx416); +DECLARE_FLOAT(tx417); +DECLARE_FLOAT(tx418); +DECLARE_FLOAT(tx419); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx420); +DECLARE_FLOAT(tx421); +DECLARE_FLOAT(tx422); +DECLARE_FLOAT(tx423); +DECLARE_FLOAT(tx424); +DECLARE_FLOAT(tx425); +DECLARE_FLOAT(tx426); +DECLARE_FLOAT(tx427); +DECLARE_FLOAT(tx428); +DECLARE_FLOAT(tx429); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx430); +DECLARE_FLOAT(tx431); +DECLARE_FLOAT(tx432); +DECLARE_FLOAT(tx433); +DECLARE_FLOAT(tx434); +DECLARE_FLOAT(tx435); +DECLARE_FLOAT(tx436); +DECLARE_FLOAT(tx437); +DECLARE_FLOAT(tx438); +DECLARE_FLOAT(tx439); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx440); +DECLARE_FLOAT(tx441); +DECLARE_FLOAT(tx442); +DECLARE_FLOAT(tx443); +DECLARE_FLOAT(tx444); +DECLARE_FLOAT(tx445); +DECLARE_FLOAT(tx446); +DECLARE_FLOAT(tx447); +DECLARE_FLOAT(tx448); +DECLARE_FLOAT(tx449); +DECLARE_FLOAT(tx45); +DECLARE_FLOAT(tx450); +DECLARE_FLOAT(tx451); +DECLARE_FLOAT(tx452); +DECLARE_FLOAT(tx453); +DECLARE_FLOAT(tx454); +DECLARE_FLOAT(tx455); +DECLARE_FLOAT(tx456); +DECLARE_FLOAT(tx457); +DECLARE_FLOAT(tx458); +DECLARE_FLOAT(tx459); +DECLARE_FLOAT(tx46); +DECLARE_FLOAT(tx460); +DECLARE_FLOAT(tx461); +DECLARE_FLOAT(tx462); +DECLARE_FLOAT(tx463); +DECLARE_FLOAT(tx464); +DECLARE_FLOAT(tx465); +DECLARE_FLOAT(tx466); +DECLARE_FLOAT(tx467); +DECLARE_FLOAT(tx468); +DECLARE_FLOAT(tx469); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx470); +DECLARE_FLOAT(tx471); +DECLARE_FLOAT(tx472); +DECLARE_FLOAT(tx473); +DECLARE_FLOAT(tx474); +DECLARE_FLOAT(tx475); +DECLARE_FLOAT(tx476); +DECLARE_FLOAT(tx477); +DECLARE_FLOAT(tx478); +DECLARE_FLOAT(tx479); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx480); +DECLARE_FLOAT(tx481); +DECLARE_FLOAT(tx482); +DECLARE_FLOAT(tx483); +DECLARE_FLOAT(tx484); +DECLARE_FLOAT(tx485); +DECLARE_FLOAT(tx486); +DECLARE_FLOAT(tx487); +DECLARE_FLOAT(tx488); +DECLARE_FLOAT(tx489); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx490); +DECLARE_FLOAT(tx491); +DECLARE_FLOAT(tx492); +DECLARE_FLOAT(tx493); +DECLARE_FLOAT(tx494); +DECLARE_FLOAT(tx495); +DECLARE_FLOAT(tx496); +DECLARE_FLOAT(tx497); +DECLARE_FLOAT(tx498); +DECLARE_FLOAT(tx499); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx500); +DECLARE_FLOAT(tx501); +DECLARE_FLOAT(tx502); +DECLARE_FLOAT(tx503); +DECLARE_FLOAT(tx504); +DECLARE_FLOAT(tx505); +DECLARE_FLOAT(tx506); +DECLARE_FLOAT(tx507); +DECLARE_FLOAT(tx508); +DECLARE_FLOAT(tx509); +DECLARE_FLOAT(tx51); +DECLARE_FLOAT(tx510); +DECLARE_FLOAT(tx511); +DECLARE_FLOAT(tx512); +DECLARE_FLOAT(tx513); +DECLARE_FLOAT(tx514); +DECLARE_FLOAT(tx515); +DECLARE_FLOAT(tx516); +DECLARE_FLOAT(tx517); +DECLARE_FLOAT(tx518); +DECLARE_FLOAT(tx519); +DECLARE_FLOAT(tx52); +DECLARE_FLOAT(tx520); +DECLARE_FLOAT(tx521); +DECLARE_FLOAT(tx522); +DECLARE_FLOAT(tx523); +DECLARE_FLOAT(tx524); +DECLARE_FLOAT(tx525); +DECLARE_FLOAT(tx526); +DECLARE_FLOAT(tx527); +DECLARE_FLOAT(tx528); +DECLARE_FLOAT(tx529); +DECLARE_FLOAT(tx53); +DECLARE_FLOAT(tx530); +DECLARE_FLOAT(tx531); +DECLARE_FLOAT(tx532); +DECLARE_FLOAT(tx533); +DECLARE_FLOAT(tx534); +DECLARE_FLOAT(tx535); +DECLARE_FLOAT(tx536); +DECLARE_FLOAT(tx537); +DECLARE_FLOAT(tx538); +DECLARE_FLOAT(tx539); +DECLARE_FLOAT(tx54); +DECLARE_FLOAT(tx540); +DECLARE_FLOAT(tx541); +DECLARE_FLOAT(tx542); +DECLARE_FLOAT(tx543); +DECLARE_FLOAT(tx544); +DECLARE_FLOAT(tx545); +DECLARE_FLOAT(tx546); +DECLARE_FLOAT(tx547); +DECLARE_FLOAT(tx548); +DECLARE_FLOAT(tx549); +DECLARE_FLOAT(tx55); +DECLARE_FLOAT(tx550); +DECLARE_FLOAT(tx551); +DECLARE_FLOAT(tx552); +DECLARE_FLOAT(tx553); +DECLARE_FLOAT(tx554); +DECLARE_FLOAT(tx555); +DECLARE_FLOAT(tx556); +DECLARE_FLOAT(tx557); +DECLARE_FLOAT(tx558); +DECLARE_FLOAT(tx559); +DECLARE_FLOAT(tx56); +DECLARE_FLOAT(tx560); +DECLARE_FLOAT(tx561); +DECLARE_FLOAT(tx562); +DECLARE_FLOAT(tx563); +DECLARE_FLOAT(tx564); +DECLARE_FLOAT(tx565); +DECLARE_FLOAT(tx566); +DECLARE_FLOAT(tx567); +DECLARE_FLOAT(tx568); +DECLARE_FLOAT(tx569); +DECLARE_FLOAT(tx57); +DECLARE_FLOAT(tx570); +DECLARE_FLOAT(tx571); +DECLARE_FLOAT(tx572); +DECLARE_FLOAT(tx573); +DECLARE_FLOAT(tx574); +DECLARE_FLOAT(tx575); +DECLARE_FLOAT(tx576); +DECLARE_FLOAT(tx577); +DECLARE_FLOAT(tx578); +DECLARE_FLOAT(tx579); +DECLARE_FLOAT(tx58); +DECLARE_FLOAT(tx580); +DECLARE_FLOAT(tx581); +DECLARE_FLOAT(tx582); +DECLARE_FLOAT(tx583); +DECLARE_FLOAT(tx584); +DECLARE_FLOAT(tx585); +DECLARE_FLOAT(tx586); +DECLARE_FLOAT(tx587); +DECLARE_FLOAT(tx588); +DECLARE_FLOAT(tx589); +DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx590); +DECLARE_FLOAT(tx591); +DECLARE_FLOAT(tx592); +DECLARE_FLOAT(tx593); +DECLARE_FLOAT(tx594); +DECLARE_FLOAT(tx595); +DECLARE_FLOAT(tx596); +DECLARE_FLOAT(tx597); +DECLARE_FLOAT(tx598); +DECLARE_FLOAT(tx599); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx60); +DECLARE_FLOAT(tx600); +DECLARE_FLOAT(tx601); +DECLARE_FLOAT(tx602); +DECLARE_FLOAT(tx603); +DECLARE_FLOAT(tx604); +DECLARE_FLOAT(tx605); +DECLARE_FLOAT(tx606); +DECLARE_FLOAT(tx607); +DECLARE_FLOAT(tx608); +DECLARE_FLOAT(tx609); +DECLARE_FLOAT(tx61); +DECLARE_FLOAT(tx610); +DECLARE_FLOAT(tx611); +DECLARE_FLOAT(tx612); +DECLARE_FLOAT(tx613); +DECLARE_FLOAT(tx614); +DECLARE_FLOAT(tx615); +DECLARE_FLOAT(tx616); +DECLARE_FLOAT(tx617); +DECLARE_FLOAT(tx618); +DECLARE_FLOAT(tx619); +DECLARE_FLOAT(tx62); +DECLARE_FLOAT(tx620); +DECLARE_FLOAT(tx621); +DECLARE_FLOAT(tx622); +DECLARE_FLOAT(tx623); +DECLARE_FLOAT(tx624); +DECLARE_FLOAT(tx625); +DECLARE_FLOAT(tx626); +DECLARE_FLOAT(tx627); +DECLARE_FLOAT(tx628); +DECLARE_FLOAT(tx629); +DECLARE_FLOAT(tx63); +DECLARE_FLOAT(tx630); +DECLARE_FLOAT(tx631); +DECLARE_FLOAT(tx632); +DECLARE_FLOAT(tx633); +DECLARE_FLOAT(tx634); +DECLARE_FLOAT(tx635); +DECLARE_FLOAT(tx636); +DECLARE_FLOAT(tx637); +DECLARE_FLOAT(tx638); +DECLARE_FLOAT(tx639); +DECLARE_FLOAT(tx64); +DECLARE_FLOAT(tx640); +DECLARE_FLOAT(tx641); +DECLARE_FLOAT(tx642); +DECLARE_FLOAT(tx643); +DECLARE_FLOAT(tx644); +DECLARE_FLOAT(tx645); +DECLARE_FLOAT(tx646); +DECLARE_FLOAT(tx647); +DECLARE_FLOAT(tx648); +DECLARE_FLOAT(tx649); +DECLARE_FLOAT(tx65); +DECLARE_FLOAT(tx650); +DECLARE_FLOAT(tx651); +DECLARE_FLOAT(tx652); +DECLARE_FLOAT(tx653); +DECLARE_FLOAT(tx654); +DECLARE_FLOAT(tx655); +DECLARE_FLOAT(tx656); +DECLARE_FLOAT(tx657); +DECLARE_FLOAT(tx658); +DECLARE_FLOAT(tx659); +DECLARE_FLOAT(tx66); +DECLARE_FLOAT(tx660); +DECLARE_FLOAT(tx661); +DECLARE_FLOAT(tx662); +DECLARE_FLOAT(tx663); +DECLARE_FLOAT(tx664); +DECLARE_FLOAT(tx665); +DECLARE_FLOAT(tx666); +DECLARE_FLOAT(tx667); +DECLARE_FLOAT(tx668); +DECLARE_FLOAT(tx669); +DECLARE_FLOAT(tx67); +DECLARE_FLOAT(tx670); +DECLARE_FLOAT(tx671); +DECLARE_FLOAT(tx672); +DECLARE_FLOAT(tx673); +DECLARE_FLOAT(tx674); +DECLARE_FLOAT(tx675); +DECLARE_FLOAT(tx676); +DECLARE_FLOAT(tx677); +DECLARE_FLOAT(tx678); +DECLARE_FLOAT(tx679); +DECLARE_FLOAT(tx68); +DECLARE_FLOAT(tx680); +DECLARE_FLOAT(tx681); +DECLARE_FLOAT(tx682); +DECLARE_FLOAT(tx683); +DECLARE_FLOAT(tx684); +DECLARE_FLOAT(tx685); +DECLARE_FLOAT(tx686); +DECLARE_FLOAT(tx687); +DECLARE_FLOAT(tx688); +DECLARE_FLOAT(tx689); +DECLARE_FLOAT(tx69); +DECLARE_FLOAT(tx690); +DECLARE_FLOAT(tx691); +DECLARE_FLOAT(tx692); +DECLARE_FLOAT(tx693); +DECLARE_FLOAT(tx694); +DECLARE_FLOAT(tx695); +DECLARE_FLOAT(tx696); +DECLARE_FLOAT(tx697); +DECLARE_FLOAT(tx698); +DECLARE_FLOAT(tx699); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx70); +DECLARE_FLOAT(tx700); +DECLARE_FLOAT(tx701); +DECLARE_FLOAT(tx702); +DECLARE_FLOAT(tx703); +DECLARE_FLOAT(tx704); +DECLARE_FLOAT(tx705); +DECLARE_FLOAT(tx706); +DECLARE_FLOAT(tx707); +DECLARE_FLOAT(tx708); +DECLARE_FLOAT(tx709); +DECLARE_FLOAT(tx71); +DECLARE_FLOAT(tx710); +DECLARE_FLOAT(tx711); +DECLARE_FLOAT(tx712); +DECLARE_FLOAT(tx713); +DECLARE_FLOAT(tx714); +DECLARE_FLOAT(tx715); +DECLARE_FLOAT(tx716); +DECLARE_FLOAT(tx717); +DECLARE_FLOAT(tx718); +DECLARE_FLOAT(tx719); +DECLARE_FLOAT(tx72); +DECLARE_FLOAT(tx720); +DECLARE_FLOAT(tx721); +DECLARE_FLOAT(tx722); +DECLARE_FLOAT(tx723); +DECLARE_FLOAT(tx724); +DECLARE_FLOAT(tx725); +DECLARE_FLOAT(tx726); +DECLARE_FLOAT(tx727); +DECLARE_FLOAT(tx728); +DECLARE_FLOAT(tx729); +DECLARE_FLOAT(tx73); +DECLARE_FLOAT(tx730); +DECLARE_FLOAT(tx731); +DECLARE_FLOAT(tx732); +DECLARE_FLOAT(tx733); +DECLARE_FLOAT(tx734); +DECLARE_FLOAT(tx735); +DECLARE_FLOAT(tx736); +DECLARE_FLOAT(tx737); +DECLARE_FLOAT(tx738); +DECLARE_FLOAT(tx739); +DECLARE_FLOAT(tx74); +DECLARE_FLOAT(tx740); +DECLARE_FLOAT(tx741); +DECLARE_FLOAT(tx742); +DECLARE_FLOAT(tx743); +DECLARE_FLOAT(tx744); +DECLARE_FLOAT(tx745); +DECLARE_FLOAT(tx746); +DECLARE_FLOAT(tx747); +DECLARE_FLOAT(tx748); +DECLARE_FLOAT(tx749); +DECLARE_FLOAT(tx75); +DECLARE_FLOAT(tx750); +DECLARE_FLOAT(tx751); +DECLARE_FLOAT(tx752); +DECLARE_FLOAT(tx753); +DECLARE_FLOAT(tx754); +DECLARE_FLOAT(tx755); +DECLARE_FLOAT(tx756); +DECLARE_FLOAT(tx757); +DECLARE_FLOAT(tx758); +DECLARE_FLOAT(tx759); +DECLARE_FLOAT(tx76); +DECLARE_FLOAT(tx760); +DECLARE_FLOAT(tx761); +DECLARE_FLOAT(tx762); +DECLARE_FLOAT(tx763); +DECLARE_FLOAT(tx764); +DECLARE_FLOAT(tx765); +DECLARE_FLOAT(tx766); +DECLARE_FLOAT(tx767); +DECLARE_FLOAT(tx768); +DECLARE_FLOAT(tx769); +DECLARE_FLOAT(tx77); +DECLARE_FLOAT(tx770); +DECLARE_FLOAT(tx771); +DECLARE_FLOAT(tx772); +DECLARE_FLOAT(tx773); +DECLARE_FLOAT(tx774); +DECLARE_FLOAT(tx775); +DECLARE_FLOAT(tx776); +DECLARE_FLOAT(tx777); +DECLARE_FLOAT(tx778); +DECLARE_FLOAT(tx779); +DECLARE_FLOAT(tx78); +DECLARE_FLOAT(tx780); +DECLARE_FLOAT(tx781); +DECLARE_FLOAT(tx782); +DECLARE_FLOAT(tx783); +DECLARE_FLOAT(tx784); +DECLARE_FLOAT(tx785); +DECLARE_FLOAT(tx786); +DECLARE_FLOAT(tx787); +DECLARE_FLOAT(tx788); DECLARE_FLOAT(tx789); +DECLARE_FLOAT(tx79); DECLARE_FLOAT(tx790); DECLARE_FLOAT(tx791); DECLARE_FLOAT(tx792); @@ -736,6 +881,8 @@ DECLARE_FLOAT(tx796); DECLARE_FLOAT(tx797); DECLARE_FLOAT(tx798); DECLARE_FLOAT(tx799); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx80); DECLARE_FLOAT(tx800); DECLARE_FLOAT(tx801); DECLARE_FLOAT(tx802); @@ -744,198 +891,26 @@ DECLARE_FLOAT(tx804); DECLARE_FLOAT(tx805); DECLARE_FLOAT(tx806); DECLARE_FLOAT(tx807); -DECLARE_FLOAT(tx808); -DECLARE_FLOAT(tx809); -DECLARE_FLOAT(tx810); -DECLARE_FLOAT(tx811); -DECLARE_FLOAT(tx812); -DECLARE_FLOAT(tx813); -DECLARE_FLOAT(tx814); -DECLARE_FLOAT(tx815); -DECLARE_FLOAT(tx816); -DECLARE_FLOAT(tx817); -DECLARE_FLOAT(tx818); -DECLARE_FLOAT(tx819); -DECLARE_FLOAT(tx820); -DECLARE_FLOAT(tx821); -DECLARE_FLOAT(tx822); -DECLARE_FLOAT(tx823); -DECLARE_FLOAT(tx824); -DECLARE_FLOAT(tx825); -DECLARE_FLOAT(tx826); -DECLARE_FLOAT(tx827); -DECLARE_FLOAT(tx828); -DECLARE_FLOAT(tx829); -DECLARE_FLOAT(tx830); -DECLARE_FLOAT(tx831); -DECLARE_FLOAT(tx832); -DECLARE_FLOAT(tx833); -DECLARE_FLOAT(tx834); -DECLARE_FLOAT(tx835); -DECLARE_FLOAT(tx836); -DECLARE_FLOAT(tx837); -DECLARE_FLOAT(tx838); -DECLARE_FLOAT(tx839); -DECLARE_FLOAT(tx840); -DECLARE_FLOAT(tx841); -DECLARE_FLOAT(tx842); -DECLARE_FLOAT(tx843); -DECLARE_FLOAT(tx844); -DECLARE_FLOAT(tx845); -DECLARE_FLOAT(tx846); -DECLARE_FLOAT(tx847); -DECLARE_FLOAT(tx848); -DECLARE_FLOAT(tx849); -DECLARE_FLOAT(tx850); -DECLARE_FLOAT(tx851); -DECLARE_FLOAT(tx852); -DECLARE_FLOAT(tx853); -DECLARE_FLOAT(tx854); -DECLARE_FLOAT(tx855); -DECLARE_FLOAT(tx856); -DECLARE_FLOAT(tx857); -DECLARE_FLOAT(tx858); -DECLARE_FLOAT(tx859); -DECLARE_FLOAT(tx860); -DECLARE_FLOAT(tx861); -DECLARE_FLOAT(tx862); -DECLARE_FLOAT(tx863); -DECLARE_FLOAT(tx864); -DECLARE_FLOAT(tx865); -DECLARE_FLOAT(tx866); -DECLARE_FLOAT(tx867); -DECLARE_FLOAT(tx868); -DECLARE_FLOAT(tx869); -DECLARE_FLOAT(tx870); -DECLARE_FLOAT(tx871); -DECLARE_FLOAT(tx872); -DECLARE_FLOAT(tx873); -DECLARE_FLOAT(tx874); -DECLARE_FLOAT(tx875); -DECLARE_FLOAT(tx876); -DECLARE_FLOAT(tx877); -DECLARE_FLOAT(tx878); -DECLARE_FLOAT(tx879); -DECLARE_FLOAT(tx880); -DECLARE_FLOAT(tx881); -DECLARE_FLOAT(tx882); -DECLARE_FLOAT(tx883); -DECLARE_FLOAT(tx884); -DECLARE_FLOAT(tx885); -DECLARE_FLOAT(tx886); -DECLARE_FLOAT(tx887); -DECLARE_FLOAT(tx888); -DECLARE_FLOAT(tx889); -DECLARE_FLOAT(tx890); -DECLARE_FLOAT(tx891); -DECLARE_FLOAT(tx892); -DECLARE_FLOAT(tx893); -DECLARE_FLOAT(tx894); -DECLARE_FLOAT(tx895); -DECLARE_FLOAT(tx896); -DECLARE_FLOAT(tx897); -DECLARE_FLOAT(tx898); -DECLARE_FLOAT(tx899); -DECLARE_FLOAT(tx900); -DECLARE_FLOAT(tx901); -DECLARE_FLOAT(tx902); -DECLARE_FLOAT(tx903); -DECLARE_FLOAT(tx904); -DECLARE_FLOAT(tx905); -DECLARE_FLOAT(tx906); -DECLARE_FLOAT(tx907); -DECLARE_FLOAT(tx908); -DECLARE_FLOAT(tx909); -DECLARE_FLOAT(tx910); -DECLARE_FLOAT(tx911); -DECLARE_FLOAT(tx912); -DECLARE_FLOAT(tx913); -DECLARE_FLOAT(tx914); -DECLARE_FLOAT(tx915); -DECLARE_FLOAT(tx916); -DECLARE_FLOAT(tx917); -DECLARE_FLOAT(tx918); -DECLARE_FLOAT(tx919); -DECLARE_FLOAT(tx920); -DECLARE_FLOAT(tx921); -DECLARE_FLOAT(tx922); -DECLARE_FLOAT(tx923); -DECLARE_FLOAT(tx924); -DECLARE_FLOAT(tx925); -DECLARE_FLOAT(tx926); -DECLARE_FLOAT(tx927); -DECLARE_FLOAT(tx928); -DECLARE_FLOAT(tx929); -DECLARE_FLOAT(tx930); -DECLARE_FLOAT(tx931); -DECLARE_FLOAT(tx932); -DECLARE_FLOAT(tx933); -DECLARE_FLOAT(tx934); -DECLARE_FLOAT(tx935); -DECLARE_FLOAT(tx936); -DECLARE_FLOAT(tx937); -DECLARE_FLOAT(tx938); -DECLARE_FLOAT(tx939); -DECLARE_FLOAT(tx940); -DECLARE_FLOAT(tx941); -DECLARE_FLOAT(tx942); -DECLARE_FLOAT(tx943); -DECLARE_FLOAT(tx944); -DECLARE_FLOAT(tx945); -DECLARE_FLOAT(tx946); -DECLARE_FLOAT(tx947); -DECLARE_FLOAT(tx948); -DECLARE_FLOAT(tx949); -DECLARE_FLOAT(tx950); -DECLARE_FLOAT(tx951); -DECLARE_FLOAT(tx952); -DECLARE_FLOAT(tx953); -DECLARE_FLOAT(tx954); -DECLARE_FLOAT(tx955); -DECLARE_FLOAT(tx956); -DECLARE_FLOAT(tx957); -DECLARE_FLOAT(tx958); -DECLARE_FLOAT(tx959); -DECLARE_FLOAT(tx960); -DECLARE_FLOAT(tx961); -DECLARE_FLOAT(tx962); -DECLARE_FLOAT(tx963); -DECLARE_FLOAT(tx964); -DECLARE_FLOAT(tx965); -DECLARE_FLOAT(tx966); -DECLARE_FLOAT(tx967); -DECLARE_FLOAT(tx968); -DECLARE_FLOAT(tx969); -DECLARE_FLOAT(tx970); -DECLARE_FLOAT(tx971); -DECLARE_FLOAT(tx972); -DECLARE_FLOAT(tx973); -DECLARE_FLOAT(tx974); -DECLARE_FLOAT(tx975); -DECLARE_FLOAT(tx976); -DECLARE_FLOAT(tx977); -DECLARE_FLOAT(tx978); -DECLARE_FLOAT(tx979); -DECLARE_FLOAT(tx980); -DECLARE_FLOAT(tx981); -DECLARE_FLOAT(tx982); -DECLARE_FLOAT(tx983); -DECLARE_FLOAT(tx984); -DECLARE_FLOAT(tx985); -DECLARE_FLOAT(tx986); -DECLARE_FLOAT(tx987); -DECLARE_FLOAT(tx988); -DECLARE_FLOAT(tx989); -DECLARE_FLOAT(tx990); -DECLARE_FLOAT(tx991); -DECLARE_FLOAT(tx992); -DECLARE_FLOAT(tx993); -DECLARE_FLOAT(tx994); -DECLARE_FLOAT(tx995); -DECLARE_FLOAT(tx996); -DECLARE_FLOAT(tx997); -DECLARE_FLOAT(tx998); -DECLARE_FLOAT(tx999); +DECLARE_FLOAT(tx81); +DECLARE_FLOAT(tx82); +DECLARE_FLOAT(tx83); +DECLARE_FLOAT(tx84); +DECLARE_FLOAT(tx85); +DECLARE_FLOAT(tx86); +DECLARE_FLOAT(tx87); +DECLARE_FLOAT(tx88); +DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx9); +DECLARE_FLOAT(tx90); +DECLARE_FLOAT(tx91); +DECLARE_FLOAT(tx92); +DECLARE_FLOAT(tx93); +DECLARE_FLOAT(tx94); +DECLARE_FLOAT(tx95); +DECLARE_FLOAT(tx96); +DECLARE_FLOAT(tx97); +DECLARE_FLOAT(tx98); +DECLARE_FLOAT(tx99); #endif diff --git a/include/cando/chem/energy_functions/_Dihedral_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_Dihedral_debugFiniteDifference.cc index 3cc89b22..bea12c0e 100644 --- a/include/cando/chem/energy_functions/_Dihedral_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_Dihedral_debugFiniteDifference.cc @@ -1,661 +1,661 @@ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fx1, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fy1, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fz1, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fx2, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fy2, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fz2, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fx3, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fy3, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fz3, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), fx4, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), fy4, index); TEST_FORCE( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), fz4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohx1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohx1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohy1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohy1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhz1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohz1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohz1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhx2x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohx2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohx2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhy2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohy2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohy2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhz2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohz2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohz2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhx3x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohx3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohx3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohx3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhy3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohy3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohy3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohy3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhz3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), ohz3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohz3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohz3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, V, DN, IN, cosPhase, sinPhase), dhx4x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), ohx4y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohx4z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, V, DN, IN, cosPhase, sinPhase), dhy4y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), ohy4z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Dihedral, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, V, DN, IN, cosPhase, sinPhase), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, V, DN, IN, cosPhase, sinPhase), dhz4z4, index); diff --git a/include/cando/chem/energy_functions/_Dihedral_termCode.cc b/include/cando/chem/energy_functions/_Dihedral_termCode.cc index 86cebcd2..61db7967 100644 --- a/include/cando/chem/energy_functions/_Dihedral_termCode.cc +++ b/include/cando/chem/energy_functions/_Dihedral_termCode.cc @@ -8,6 +8,7 @@ DIHEDRAL_SET_PARAMETER(I2); DIHEDRAL_SET_PARAMETER(I3); DIHEDRAL_SET_PARAMETER(I4); + DIHEDRAL_APPLY_ATOM_MASK(I1,I2,I3,I4); DIHEDRAL_SET_POSITION(x1,I1,0); DIHEDRAL_SET_POSITION(y1,I1,1); DIHEDRAL_SET_POSITION(z1,I1,2); @@ -20,1130 +21,1131 @@ DIHEDRAL_SET_POSITION(x4,I4,0); DIHEDRAL_SET_POSITION(y4,I4,1); DIHEDRAL_SET_POSITION(z4,I4,2); - tx907 = -(x2*y1); /* rule 22 */ - tx908 = x3*y1; /* rule 23 */ - tx909 = x1*y2; /* rule 24 */ - tx910 = -(x3*y2); /* rule 25 */ - tx911 = -(x1*y3); /* rule 26 */ - tx912 = x2*y3; /* rule 27 */ - tx913 = x2*z1; /* rule 28 */ - tx914 = -(x3*z1); /* rule 29 */ - tx915 = -(y2*z1); /* rule 30 */ - tx916 = y3*z1; /* rule 31 */ - tx917 = -(x1*z2); /* rule 32 */ - tx918 = x3*z2; /* rule 33 */ - tx919 = y1*z2; /* rule 34 */ - tx920 = -(y3*z2); /* rule 35 */ - tx921 = x1*z3; /* rule 36 */ - tx922 = -(x2*z3); /* rule 37 */ - tx923 = -(y1*z3); /* rule 38 */ - tx924 = y2*z3; /* rule 39 */ - tx925 = tx907 + tx908 + tx909 + tx910 + tx911 + tx912; /* rule 40 */ - tx926 = tx913 + tx914 + tx917 + tx918 + tx921 + tx922; /* rule 41 */ - tx927 = tx915 + tx916 + tx919 + tx920 + tx923 + tx924; /* rule 42 */ - tx928 = power2(tx925); /* rule 43 */ - tx929 = power2(tx926); /* rule 44 */ - tx930 = power2(tx927); /* rule 45 */ - tx931 = tx928 + tx929 + tx930; /* rule 46 */ - LenA = mysqrt(tx931); /* rule 47 */ - tx932 = x4*y2; /* rule 48 */ - tx933 = -(x4*y3); /* rule 49 */ - tx934 = -(x2*y4); /* rule 50 */ - tx935 = x3*y4; /* rule 51 */ - tx936 = -(x4*z2); /* rule 52 */ - tx937 = y4*z2; /* rule 53 */ - tx938 = x4*z3; /* rule 54 */ - tx939 = -(y4*z3); /* rule 55 */ - tx940 = x2*z4; /* rule 56 */ - tx941 = -(x3*z4); /* rule 57 */ - tx942 = -(y2*z4); /* rule 58 */ - tx943 = y3*z4; /* rule 59 */ - tx944 = tx910 + tx912 + tx932 + tx933 + tx934 + tx935; /* rule 60 */ - tx945 = tx918 + tx922 + tx936 + tx938 + tx940 + tx941; /* rule 61 */ - tx946 = tx920 + tx924 + tx937 + tx939 + tx942 + tx943; /* rule 62 */ - tx947 = power2(tx944); /* rule 63 */ - tx948 = power2(tx945); /* rule 64 */ - tx949 = power2(tx946); /* rule 65 */ - tx950 = tx947 + tx948 + tx949; /* rule 66 */ - LenB = mysqrt(tx950); /* rule 67 */ - ReciprocalLenA = reciprocal(LenA); /* rule 68 */ - ReciprocalLenB = reciprocal(LenB); /* rule 69 */ + tx1 = -(x2*y1); /* rule 23 */ + tx2 = x3*y1; /* rule 24 */ + tx3 = x1*y2; /* rule 25 */ + tx4 = -(x3*y2); /* rule 26 */ + tx5 = -(x1*y3); /* rule 27 */ + tx6 = x2*y3; /* rule 28 */ + tx7 = x2*z1; /* rule 29 */ + tx8 = -(x3*z1); /* rule 30 */ + tx9 = -(y2*z1); /* rule 31 */ + tx10 = y3*z1; /* rule 32 */ + tx11 = -(x1*z2); /* rule 33 */ + tx12 = x3*z2; /* rule 34 */ + tx13 = y1*z2; /* rule 35 */ + tx14 = -(y3*z2); /* rule 36 */ + tx15 = x1*z3; /* rule 37 */ + tx16 = -(x2*z3); /* rule 38 */ + tx17 = -(y1*z3); /* rule 39 */ + tx18 = y2*z3; /* rule 40 */ + tx19 = tx1 + tx2 + tx3 + tx4 + tx5 + tx6; /* rule 41 */ + tx20 = tx11 + tx12 + tx15 + tx16 + tx7 + tx8; /* rule 42 */ + tx21 = tx10 + tx13 + tx14 + tx17 + tx18 + tx9; /* rule 43 */ + tx22 = power2(tx19); /* rule 44 */ + tx23 = power2(tx20); /* rule 45 */ + tx24 = power2(tx21); /* rule 46 */ + tx25 = tx22 + tx23 + tx24; /* rule 47 */ + LenA = mysqrt(tx25); /* rule 48 */ + tx26 = x4*y2; /* rule 49 */ + tx27 = -(x4*y3); /* rule 50 */ + tx28 = -(x2*y4); /* rule 51 */ + tx29 = x3*y4; /* rule 52 */ + tx30 = -(x4*z2); /* rule 53 */ + tx31 = y4*z2; /* rule 54 */ + tx32 = x4*z3; /* rule 55 */ + tx33 = -(y4*z3); /* rule 56 */ + tx34 = x2*z4; /* rule 57 */ + tx35 = -(x3*z4); /* rule 58 */ + tx36 = -(y2*z4); /* rule 59 */ + tx37 = y3*z4; /* rule 60 */ + tx38 = tx12 + tx16 + tx30 + tx32 + tx34 + tx35; /* rule 61 */ + tx39 = tx14 + tx18 + tx31 + tx33 + tx36 + tx37; /* rule 62 */ + tx40 = tx26 + tx27 + tx28 + tx29 + tx4 + tx6; /* rule 63 */ + tx41 = power2(tx38); /* rule 64 */ + tx42 = power2(tx39); /* rule 65 */ + tx43 = power2(tx40); /* rule 66 */ + tx44 = tx41 + tx42 + tx43; /* rule 67 */ + LenB = mysqrt(tx44); /* rule 68 */ + ReciprocalLenA = reciprocal(LenA); /* rule 69 */ + ReciprocalLenB = reciprocal(LenB); /* rule 70 */ ZERO_SMALL_LEN(LenA,ReciprocalLenA); ZERO_SMALL_LEN(LenB,ReciprocalLenB); - RecLenARecLenB = ReciprocalLenA*ReciprocalLenB; /* rule 72 */ -EraseLinearDihedral = (RecLenARecLenB==0.0) ? 0.0 : 1.0; - tx951 = tx925*tx944; /* rule 75 */ - tx952 = tx926*tx945; /* rule 76 */ - tx953 = tx927*tx946; /* rule 77 */ - tx954 = tx951 + tx952 + tx953; /* rule 78 */ - CosPhi = RecLenARecLenB*tx954; /* rule 79 */ - tx955 = -x3; /* rule 80 */ - tx956 = -y3; /* rule 81 */ - tx957 = -z3; /* rule 82 */ - tx958 = tx955 + x2; /* rule 83 */ - tx959 = tx956 + y2; /* rule 84 */ - tx960 = tx957 + z2; /* rule 85 */ - tx961 = power2(tx958); /* rule 86 */ - tx962 = power2(tx959); /* rule 87 */ - tx963 = power2(tx960); /* rule 88 */ - tx964 = tx955 + x4; /* rule 89 */ - tx965 = tx956 + y4; /* rule 90 */ - tx966 = tx957 + z4; /* rule 91 */ - tx967 = tx961 + tx962 + tx963; /* rule 92 */ - tx968 = tx927*tx964; /* rule 93 */ - tx969 = tx926*tx965; /* rule 94 */ - tx970 = tx925*tx966; /* rule 95 */ - tx971 = mysqrt(tx967); /* rule 96 */ - tx972 = tx968 + tx969 + tx970; /* rule 97 */ - SinPhi = RecLenARecLenB*tx971*tx972; /* rule 98 */ + RecLenARecLenB = ReciprocalLenA*ReciprocalLenB; /* rule 73 */ +EraseLinearDihedral = VEC_CONST(1.0); + EraseLinearDihedral = (RecLenARecLenB==0.0) ? 0.0 : EraseLinearDihedral; + tx45 = tx20*tx38; /* rule 76 */ + tx46 = tx21*tx39; /* rule 77 */ + tx47 = tx19*tx40; /* rule 78 */ + tx48 = tx45 + tx46 + tx47; /* rule 79 */ + CosPhi = RecLenARecLenB*tx48; /* rule 80 */ + tx49 = -x3; /* rule 81 */ + tx50 = -y3; /* rule 82 */ + tx51 = -z3; /* rule 83 */ + tx52 = tx49 + x2; /* rule 84 */ + tx53 = tx50 + y2; /* rule 85 */ + tx54 = tx51 + z2; /* rule 86 */ + tx55 = power2(tx52); /* rule 87 */ + tx56 = power2(tx53); /* rule 88 */ + tx57 = power2(tx54); /* rule 89 */ + tx58 = tx49 + x4; /* rule 90 */ + tx59 = tx50 + y4; /* rule 91 */ + tx60 = tx51 + z4; /* rule 92 */ + tx61 = tx55 + tx56 + tx57; /* rule 93 */ + tx62 = tx21*tx58; /* rule 94 */ + tx63 = tx20*tx59; /* rule 95 */ + tx64 = tx19*tx60; /* rule 96 */ + tx65 = mysqrt(tx61); /* rule 97 */ + tx66 = tx62 + tx63 + tx64; /* rule 98 */ + SinPhi = RecLenARecLenB*tx65*tx66; /* rule 99 */ CosPhi=MAX(-1.0,MIN(1.0,CosPhi)); /*CosNPhi = mathCosNPhi[IN,SinPhi,CosPhi];*/ /*SinNPhi = mathSinNPhi[IN,SinPhi,CosPhi];*/ DO_sinNPhiCosNPhi(IN, SinNPhi, CosNPhi, SinPhi, CosPhi); - tx973 = CosNPhi*cosPhase; /* rule 103 */ - tx974 = SinNPhi*sinPhase; /* rule 104 */ - DihedralDeviation = 1. + tx973 + tx974; /* rule 105 */ - Energy = DihedralDeviation*EraseLinearDihedral*V; /* rule 106 */ + tx67 = CosNPhi*cosPhase; /* rule 104 */ + tx68 = SinNPhi*sinPhase; /* rule 105 */ + DihedralDeviation = 1. + tx67 + tx68; /* rule 106 */ + Energy = DihedralDeviation*EraseLinearDihedral*V; /* rule 107 */ DIHEDRAL_ENERGY_ACCUMULATE(Energy); #ifdef DIHEDRAL_CALC_FORCE //[ if (calcForce ) { - tx975 = cosPhase*SinNPhi; /* rule 110 */ - tx976 = -(CosNPhi*sinPhase); /* rule 111 */ - tx977 = tx975 + tx976; /* rule 112 */ - DeDPhi = -(DN*EraseLinearDihedral*tx977*V); /* rule 113 */ - tx978 = reciprocal(tx931); /* rule 114 */ - gx1 = -(DeDPhi*tx927*tx971*tx978); /* rule 115 */ - fx1 = -gx1; /* rule 116 */ + tx69 = cosPhase*SinNPhi; /* rule 111 */ + tx70 = -(CosNPhi*sinPhase); /* rule 112 */ + tx71 = tx69 + tx70; /* rule 113 */ + DeDPhi = -(DN*EraseLinearDihedral*tx71*V); /* rule 114 */ + tx72 = reciprocal(tx25); /* rule 115 */ + gx1 = -(DeDPhi*tx21*tx65*tx72); /* rule 116 */ + fx1 = -gx1; /* rule 117 */ DIHEDRAL_FORCE_ACCUMULATE(I1, 0, fx1 ); - gy1 = -(DeDPhi*tx926*tx971*tx978); /* rule 118 */ - fy1 = -gy1; /* rule 119 */ + gy1 = -(DeDPhi*tx20*tx65*tx72); /* rule 119 */ + fy1 = -gy1; /* rule 120 */ DIHEDRAL_FORCE_ACCUMULATE(I1, 1, fy1 ); - gz1 = -(DeDPhi*tx925*tx971*tx978); /* rule 121 */ - fz1 = -gz1; /* rule 122 */ + gz1 = -(DeDPhi*tx19*tx65*tx72); /* rule 122 */ + fz1 = -gz1; /* rule 123 */ DIHEDRAL_FORCE_ACCUMULATE(I1, 2, fz1 ); - tx979 = -x2; /* rule 124 */ - tx980 = -y2; /* rule 125 */ - tx981 = -z2; /* rule 126 */ - tx982 = tx979 + x1; /* rule 127 */ - tx983 = tx980 + y1; /* rule 128 */ - tx984 = tx981 + z1; /* rule 129 */ - tx985 = tx958*tx964; /* rule 130 */ - tx986 = tx959*tx965; /* rule 131 */ - tx987 = tx960*tx966; /* rule 132 */ - tx988 = tx958*tx982; /* rule 133 */ - tx989 = tx959*tx983; /* rule 134 */ - tx990 = tx960*tx984; /* rule 135 */ - tx991 = reciprocal(tx950); /* rule 136 */ - tx992 = reciprocal(tx971); /* rule 137 */ - tx993 = tx985 + tx986 + tx987; /* rule 138 */ - tx994 = tx988 + tx989 + tx990; /* rule 139 */ - tx995 = tx927*tx971*tx978; /* rule 140 */ - tx996 = -(tx946*tx991*tx992*tx993); /* rule 141 */ - tx997 = tx927*tx978*tx992*tx994; /* rule 142 */ - tx998 = tx995 + tx996 + tx997; /* rule 143 */ - gx2 = DeDPhi*tx998; /* rule 144 */ - fx2 = -gx2; /* rule 145 */ + tx73 = -x2; /* rule 125 */ + tx74 = -y2; /* rule 126 */ + tx75 = -z2; /* rule 127 */ + tx76 = tx73 + x1; /* rule 128 */ + tx77 = tx74 + y1; /* rule 129 */ + tx78 = tx75 + z1; /* rule 130 */ + tx79 = tx52*tx58; /* rule 131 */ + tx80 = tx53*tx59; /* rule 132 */ + tx81 = tx54*tx60; /* rule 133 */ + tx82 = tx52*tx76; /* rule 134 */ + tx83 = tx53*tx77; /* rule 135 */ + tx84 = tx54*tx78; /* rule 136 */ + tx85 = reciprocal(tx44); /* rule 137 */ + tx86 = reciprocal(tx65); /* rule 138 */ + tx87 = tx79 + tx80 + tx81; /* rule 139 */ + tx88 = tx82 + tx83 + tx84; /* rule 140 */ + tx89 = tx21*tx65*tx72; /* rule 141 */ + tx90 = -(tx39*tx85*tx86*tx87); /* rule 142 */ + tx91 = tx21*tx72*tx86*tx88; /* rule 143 */ + tx92 = tx89 + tx90 + tx91; /* rule 144 */ + gx2 = DeDPhi*tx92; /* rule 145 */ + fx2 = -gx2; /* rule 146 */ DIHEDRAL_FORCE_ACCUMULATE(I2, 0, fx2 ); - tx999 = tx926*tx971*tx978; /* rule 147 */ - tx1000 = -(tx945*tx991*tx992*tx993); /* rule 148 */ - tx1001 = tx926*tx978*tx992*tx994; /* rule 149 */ - tx1002 = tx1000 + tx1001 + tx999; /* rule 150 */ - gy2 = DeDPhi*tx1002; /* rule 151 */ - fy2 = -gy2; /* rule 152 */ + tx93 = tx20*tx65*tx72; /* rule 148 */ + tx94 = -(tx38*tx85*tx86*tx87); /* rule 149 */ + tx95 = tx20*tx72*tx86*tx88; /* rule 150 */ + tx96 = tx93 + tx94 + tx95; /* rule 151 */ + gy2 = DeDPhi*tx96; /* rule 152 */ + fy2 = -gy2; /* rule 153 */ DIHEDRAL_FORCE_ACCUMULATE(I2, 1, fy2 ); - tx1003 = tx925*tx971*tx978; /* rule 154 */ - tx1004 = -(tx944*tx991*tx992*tx993); /* rule 155 */ - tx1005 = tx925*tx978*tx992*tx994; /* rule 156 */ - tx1006 = tx1003 + tx1004 + tx1005; /* rule 157 */ - gz2 = DeDPhi*tx1006; /* rule 158 */ - fz2 = -gz2; /* rule 159 */ + tx97 = tx19*tx65*tx72; /* rule 155 */ + tx98 = -(tx40*tx85*tx86*tx87); /* rule 156 */ + tx99 = tx19*tx72*tx86*tx88; /* rule 157 */ + tx100 = tx97 + tx98 + tx99; /* rule 158 */ + gz2 = DeDPhi*tx100; /* rule 159 */ + fz2 = -gz2; /* rule 160 */ DIHEDRAL_FORCE_ACCUMULATE(I2, 2, fz2 ); - tx1007 = -(tx946*tx971*tx991); /* rule 161 */ - tx1008 = tx946*tx991*tx992*tx993; /* rule 162 */ - tx1009 = -tx997; /* rule 163 */ - tx1010 = tx1007 + tx1008 + tx1009; /* rule 164 */ - gx3 = DeDPhi*tx1010; /* rule 165 */ - fx3 = -gx3; /* rule 166 */ + tx101 = -(tx39*tx65*tx85); /* rule 162 */ + tx102 = tx39*tx85*tx86*tx87; /* rule 163 */ + tx103 = -tx91; /* rule 164 */ + tx104 = tx101 + tx102 + tx103; /* rule 165 */ + gx3 = DeDPhi*tx104; /* rule 166 */ + fx3 = -gx3; /* rule 167 */ DIHEDRAL_FORCE_ACCUMULATE(I3, 0, fx3 ); - tx1011 = -tx1001; /* rule 168 */ - tx1012 = -(tx945*tx971*tx991); /* rule 169 */ - tx1013 = tx945*tx991*tx992*tx993; /* rule 170 */ - tx1014 = tx1011 + tx1012 + tx1013; /* rule 171 */ - gy3 = DeDPhi*tx1014; /* rule 172 */ - fy3 = -gy3; /* rule 173 */ + tx105 = -(tx38*tx65*tx85); /* rule 169 */ + tx106 = tx38*tx85*tx86*tx87; /* rule 170 */ + tx107 = -tx95; /* rule 171 */ + tx108 = tx105 + tx106 + tx107; /* rule 172 */ + gy3 = DeDPhi*tx108; /* rule 173 */ + fy3 = -gy3; /* rule 174 */ DIHEDRAL_FORCE_ACCUMULATE(I3, 1, fy3 ); - tx1015 = -tx1005; /* rule 175 */ - tx1016 = -(tx944*tx971*tx991); /* rule 176 */ - tx1017 = tx944*tx991*tx992*tx993; /* rule 177 */ - tx1018 = tx1015 + tx1016 + tx1017; /* rule 178 */ - gz3 = DeDPhi*tx1018; /* rule 179 */ - fz3 = -gz3; /* rule 180 */ + tx109 = -(tx40*tx65*tx85); /* rule 176 */ + tx110 = tx40*tx85*tx86*tx87; /* rule 177 */ + tx111 = -tx99; /* rule 178 */ + tx112 = tx109 + tx110 + tx111; /* rule 179 */ + gz3 = DeDPhi*tx112; /* rule 180 */ + fz3 = -gz3; /* rule 181 */ DIHEDRAL_FORCE_ACCUMULATE(I3, 2, fz3 ); - gx4 = DeDPhi*tx946*tx971*tx991; /* rule 182 */ - fx4 = -gx4; /* rule 183 */ + gx4 = DeDPhi*tx39*tx65*tx85; /* rule 183 */ + fx4 = -gx4; /* rule 184 */ DIHEDRAL_FORCE_ACCUMULATE(I4, 0, fx4 ); - gy4 = DeDPhi*tx945*tx971*tx991; /* rule 185 */ - fy4 = -gy4; /* rule 186 */ + gy4 = DeDPhi*tx38*tx65*tx85; /* rule 186 */ + fy4 = -gy4; /* rule 187 */ DIHEDRAL_FORCE_ACCUMULATE(I4, 1, fy4 ); - gz4 = DeDPhi*tx944*tx971*tx991; /* rule 188 */ - fz4 = -gz4; /* rule 189 */ + gz4 = DeDPhi*tx40*tx65*tx85; /* rule 189 */ + fz4 = -gz4; /* rule 190 */ DIHEDRAL_FORCE_ACCUMULATE(I4, 2, fz4 ); #ifdef DIHEDRAL_CALC_DIAGONAL_HESSIAN //[ if (calcDiagonalHessian) { - tx1019 = power2(y2); /* rule 193 */ - tx1020 = power2(y3); /* rule 194 */ - tx1021 = power2(z2); /* rule 195 */ - tx1022 = power2(z3); /* rule 196 */ - tx1023 = tx1019*tx955; /* rule 197 */ - tx1024 = tx1021*tx955; /* rule 198 */ - tx1025 = tx908*tx956; /* rule 199 */ - tx1026 = tx1020*tx979; /* rule 200 */ - tx1027 = tx1022*tx979; /* rule 201 */ - tx1028 = tx913*tx981; /* rule 202 */ - tx1029 = tx1019*x1; /* rule 203 */ - tx1030 = tx1020*x1; /* rule 204 */ - tx1031 = tx1021*x1; /* rule 205 */ - tx1032 = tx1022*x1; /* rule 206 */ - tx1033 = tx912*y1; /* rule 207 */ - tx1034 = tx907*y2; /* rule 208 */ - tx1035 = tx908*y2; /* rule 209 */ - tx1036 = tx912*y2; /* rule 210 */ - tx1037 = -2.*tx909*y3; /* rule 211 */ - tx1038 = x3*y2*y3; /* rule 212 */ - tx1039 = tx918*z1; /* rule 213 */ - tx1040 = -2.*tx921*z2; /* rule 214 */ - tx1041 = tx913*z3; /* rule 215 */ - tx1042 = tx914*z3; /* rule 216 */ - tx1043 = tx918*z3; /* rule 217 */ - tx1044 = x2*z2*z3; /* rule 218 */ - tx1045 = power2(DN); /* rule 219 */ - tx1046 = tx1023 + tx1024 + tx1025 + tx1026 + tx1027 + tx1028 + tx1029 + tx1030 + tx1031 + tx1032 + tx1033 + tx1034 + tx1035 + tx1036 + tx1037 + tx1038 + tx1039 + tx1040 + tx1041 + tx1042 + tx1043 + tx1044; /* rule 220 */ - tx1047 = power2(tx978); /* rule 221 */ - tx1048 = tx973 + tx974; /* rule 222 */ - tx1049 = 2.*DeDPhi*tx1046*tx1047*tx927*tx971; /* rule 223 */ - tx1050 = -(tx1045*tx1047*tx1048*tx930*tx967*V); /* rule 224 */ - dhx1x1 = tx1049 + tx1050; /* rule 225 */ + tx113 = power2(y2); /* rule 194 */ + tx114 = power2(y3); /* rule 195 */ + tx115 = power2(z2); /* rule 196 */ + tx116 = power2(z3); /* rule 197 */ + tx117 = tx113*tx49; /* rule 198 */ + tx118 = tx115*tx49; /* rule 199 */ + tx119 = tx2*tx50; /* rule 200 */ + tx120 = tx114*tx73; /* rule 201 */ + tx121 = tx116*tx73; /* rule 202 */ + tx122 = tx7*tx75; /* rule 203 */ + tx123 = tx113*x1; /* rule 204 */ + tx124 = tx114*x1; /* rule 205 */ + tx125 = tx115*x1; /* rule 206 */ + tx126 = tx116*x1; /* rule 207 */ + tx127 = tx6*y1; /* rule 208 */ + tx128 = tx1*y2; /* rule 209 */ + tx129 = tx2*y2; /* rule 210 */ + tx130 = tx6*y2; /* rule 211 */ + tx131 = -2.*tx3*y3; /* rule 212 */ + tx132 = x3*y2*y3; /* rule 213 */ + tx133 = tx12*z1; /* rule 214 */ + tx134 = -2.*tx15*z2; /* rule 215 */ + tx135 = tx12*z3; /* rule 216 */ + tx136 = tx7*z3; /* rule 217 */ + tx137 = tx8*z3; /* rule 218 */ + tx138 = x2*z2*z3; /* rule 219 */ + tx139 = power2(DN); /* rule 220 */ + tx140 = tx117 + tx118 + tx119 + tx120 + tx121 + tx122 + tx123 + tx124 + tx125 + tx126 + tx127 + tx128 + tx129 + tx130 + tx131 + tx132 + tx133 + tx134 + tx135 + tx136 + tx137 + tx138; /* rule 221 */ + tx141 = power2(tx72); /* rule 222 */ + tx142 = tx67 + tx68; /* rule 223 */ + tx143 = 2.*DeDPhi*tx140*tx141*tx21*tx65; /* rule 224 */ + tx144 = -(tx139*tx141*tx142*tx24*tx61*V); /* rule 225 */ + dhx1x1 = tx143 + tx144; /* rule 226 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx1051 = power2(x2); /* rule 227 */ - tx1052 = power2(x3); /* rule 228 */ - tx1053 = tx1021*tx956; /* rule 229 */ - tx1054 = tx1051*tx956; /* rule 230 */ - tx1055 = tx916*tx957; /* rule 231 */ - tx1056 = tx909*tx979; /* rule 232 */ - tx1057 = tx1022*tx980; /* rule 233 */ - tx1058 = tx1052*tx980; /* rule 234 */ - tx1059 = tx912*x1; /* rule 235 */ - tx1060 = -2.*tx908*x2; /* rule 236 */ - tx1061 = tx909*x3; /* rule 237 */ - tx1062 = tx911*x3; /* rule 238 */ - tx1063 = tx912*x3; /* rule 239 */ - tx1064 = tx1021*y1; /* rule 240 */ - tx1065 = tx1022*y1; /* rule 241 */ - tx1066 = tx1051*y1; /* rule 242 */ - tx1067 = tx1052*y1; /* rule 243 */ - tx1068 = x2*x3*y2; /* rule 244 */ - tx1069 = tx924*z1; /* rule 245 */ - tx1070 = tx915*z2; /* rule 246 */ - tx1071 = tx916*z2; /* rule 247 */ - tx1072 = tx924*z2; /* rule 248 */ - tx1073 = -2.*tx919*z3; /* rule 249 */ - tx1074 = y3*z2*z3; /* rule 250 */ - tx1075 = tx1053 + tx1054 + tx1055 + tx1056 + tx1057 + tx1058 + tx1059 + tx1060 + tx1061 + tx1062 + tx1063 + tx1064 + tx1065 + tx1066 + tx1067 + tx1068 + tx1069 + tx1070 + tx1071 + tx1072 + tx1073 + tx1074; /* rule 251 */ - tx1076 = 2.*DeDPhi*tx1047*tx1075*tx926*tx971; /* rule 252 */ - tx1077 = -(tx1045*tx1047*tx1048*tx929*tx967*V); /* rule 253 */ - dhy1y1 = tx1076 + tx1077; /* rule 254 */ + tx145 = power2(x2); /* rule 228 */ + tx146 = power2(x3); /* rule 229 */ + tx147 = tx115*tx50; /* rule 230 */ + tx148 = tx145*tx50; /* rule 231 */ + tx149 = tx10*tx51; /* rule 232 */ + tx150 = tx3*tx73; /* rule 233 */ + tx151 = tx116*tx74; /* rule 234 */ + tx152 = tx146*tx74; /* rule 235 */ + tx153 = tx6*x1; /* rule 236 */ + tx154 = -2.*tx2*x2; /* rule 237 */ + tx155 = tx3*x3; /* rule 238 */ + tx156 = tx5*x3; /* rule 239 */ + tx157 = tx6*x3; /* rule 240 */ + tx158 = tx115*y1; /* rule 241 */ + tx159 = tx116*y1; /* rule 242 */ + tx160 = tx145*y1; /* rule 243 */ + tx161 = tx146*y1; /* rule 244 */ + tx162 = x2*x3*y2; /* rule 245 */ + tx163 = tx18*z1; /* rule 246 */ + tx164 = tx10*z2; /* rule 247 */ + tx165 = tx18*z2; /* rule 248 */ + tx166 = tx9*z2; /* rule 249 */ + tx167 = -2.*tx13*z3; /* rule 250 */ + tx168 = y3*z2*z3; /* rule 251 */ + tx169 = tx147 + tx148 + tx149 + tx150 + tx151 + tx152 + tx153 + tx154 + tx155 + tx156 + tx157 + tx158 + tx159 + tx160 + tx161 + tx162 + tx163 + tx164 + tx165 + tx166 + tx167 + tx168; /* rule 252 */ + tx170 = 2.*DeDPhi*tx141*tx169*tx20*tx65; /* rule 253 */ + tx171 = -(tx139*tx141*tx142*tx23*tx61*V); /* rule 254 */ + dhy1y1 = tx170 + tx171; /* rule 255 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx1078 = tx921*tx955; /* rule 256 */ - tx1079 = tx1019*tx957; /* rule 257 */ - tx1080 = tx1051*tx957; /* rule 258 */ - tx1081 = tx919*tx980; /* rule 259 */ - tx1082 = tx1020*tx981; /* rule 260 */ - tx1083 = tx1052*tx981; /* rule 261 */ - tx1084 = tx918*x1; /* rule 262 */ - tx1085 = tx917*x2; /* rule 263 */ - tx1086 = tx918*x2; /* rule 264 */ - tx1087 = tx921*x2; /* rule 265 */ - tx1088 = -2.*tx913*x3; /* rule 266 */ - tx1089 = tx924*y1; /* rule 267 */ - tx1090 = -2.*tx916*y2; /* rule 268 */ - tx1091 = tx919*y3; /* rule 269 */ - tx1092 = tx923*y3; /* rule 270 */ - tx1093 = tx924*y3; /* rule 271 */ - tx1094 = tx1019*z1; /* rule 272 */ - tx1095 = tx1020*z1; /* rule 273 */ - tx1096 = tx1051*z1; /* rule 274 */ - tx1097 = tx1052*z1; /* rule 275 */ - tx1098 = y2*y3*z2; /* rule 276 */ - tx1099 = x2*x3*z3; /* rule 277 */ - tx1100 = tx1078 + tx1079 + tx1080 + tx1081 + tx1082 + tx1083 + tx1084 + tx1085 + tx1086 + tx1087 + tx1088 + tx1089 + tx1090 + tx1091 + tx1092 + tx1093 + tx1094 + tx1095 + tx1096 + tx1097 + tx1098 + tx1099; /* rule 278 */ - tx1101 = 2.*DeDPhi*tx1047*tx1100*tx925*tx971; /* rule 279 */ - tx1102 = -(tx1045*tx1047*tx1048*tx928*tx967*V); /* rule 280 */ - dhz1z1 = tx1101 + tx1102; /* rule 281 */ + tx172 = tx15*tx49; /* rule 257 */ + tx173 = tx113*tx51; /* rule 258 */ + tx174 = tx145*tx51; /* rule 259 */ + tx175 = tx13*tx74; /* rule 260 */ + tx176 = tx114*tx75; /* rule 261 */ + tx177 = tx146*tx75; /* rule 262 */ + tx178 = tx12*x1; /* rule 263 */ + tx179 = tx11*x2; /* rule 264 */ + tx180 = tx12*x2; /* rule 265 */ + tx181 = tx15*x2; /* rule 266 */ + tx182 = -2.*tx7*x3; /* rule 267 */ + tx183 = tx18*y1; /* rule 268 */ + tx184 = -2.*tx10*y2; /* rule 269 */ + tx185 = tx13*y3; /* rule 270 */ + tx186 = tx17*y3; /* rule 271 */ + tx187 = tx18*y3; /* rule 272 */ + tx188 = tx113*z1; /* rule 273 */ + tx189 = tx114*z1; /* rule 274 */ + tx190 = tx145*z1; /* rule 275 */ + tx191 = tx146*z1; /* rule 276 */ + tx192 = y2*y3*z2; /* rule 277 */ + tx193 = x2*x3*z3; /* rule 278 */ + tx194 = tx172 + tx173 + tx174 + tx175 + tx176 + tx177 + tx178 + tx179 + tx180 + tx181 + tx182 + tx183 + tx184 + tx185 + tx186 + tx187 + tx188 + tx189 + tx190 + tx191 + tx192 + tx193; /* rule 279 */ + tx195 = 2.*DeDPhi*tx141*tx19*tx194*tx65; /* rule 280 */ + tx196 = -(tx139*tx141*tx142*tx22*tx61*V); /* rule 281 */ + dhz1z1 = tx195 + tx196; /* rule 282 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - tx1103 = power2(y1); /* rule 283 */ - tx1104 = power2(z1); /* rule 284 */ - tx1105 = -tx1029; /* rule 285 */ - tx1106 = -tx1030; /* rule 286 */ - tx1107 = -tx1031; /* rule 287 */ - tx1108 = -tx1032; /* rule 288 */ - tx1109 = 2.*tx1035; /* rule 289 */ - tx1110 = 2.*tx1039; /* rule 290 */ - tx1111 = tx1103*tx955; /* rule 291 */ - tx1112 = tx1104*tx955; /* rule 292 */ - tx1113 = tx909*tx956; /* rule 293 */ - tx1114 = tx913*tx957; /* rule 294 */ - tx1115 = tx918*tx957; /* rule 295 */ - tx1116 = tx908*tx980; /* rule 296 */ - tx1117 = tx912*tx980; /* rule 297 */ - tx1118 = tx1020*x2; /* rule 298 */ - tx1119 = tx1022*x2; /* rule 299 */ - tx1120 = tx1103*x2; /* rule 300 */ - tx1121 = tx1104*x2; /* rule 301 */ - tx1122 = tx1019*x3; /* rule 302 */ - tx1123 = tx1021*x3; /* rule 303 */ - tx1124 = -(tx909*y1); /* rule 304 */ - tx1125 = x2*y1*y2; /* rule 305 */ - tx1126 = tx907*y3; /* rule 306 */ - tx1127 = tx908*y3; /* rule 307 */ - tx1128 = 2.*tx909*y3; /* rule 308 */ - tx1129 = tx910*y3; /* rule 309 */ - tx1130 = x1*y1*y3; /* rule 310 */ - tx1131 = tx917*z1; /* rule 311 */ - tx1132 = tx921*z1; /* rule 312 */ - tx1133 = tx913*z2; /* rule 313 */ - tx1134 = tx914*z2; /* rule 314 */ - tx1135 = 2.*tx921*z2; /* rule 315 */ - tx1136 = tx922*z2; /* rule 316 */ - tx1137 = tx917*z3; /* rule 317 */ - tx1138 = x3*z1*z3; /* rule 318 */ - tx1139 = tx1023 + tx1024 + tx1028 + tx1029 + tx1031 + tx1034 + tx1036 + tx1044 + tx1109 + tx1110 + tx1111 + tx1112 + tx1113 + tx1114 + tx1120 + tx1121 + tx1124 + tx1126 + tx1130 + tx1131 + tx1132 + tx1137; /* rule 319 */ - tx1140 = tx1105 + tx1106 + tx1107 + tx1108 + tx1114 + tx1115 + tx1116 + tx1117 + tx1118 + tx1119 + tx1122 + tx1123 + tx1125 + tx1126 + tx1127 + tx1128 + tx1129 + tx1133 + tx1134 + tx1135 + tx1136 + tx1138; /* rule 320 */ - tx1141 = power2(y4); /* rule 321 */ - tx1142 = power2(z4); /* rule 322 */ - tx1143 = -2.*tx1035; /* rule 323 */ - tx1144 = -2.*tx1039; /* rule 324 */ - tx1145 = -tx1132; /* rule 325 */ - tx1146 = tx932*tx956; /* rule 326 */ - tx1147 = tx935*tx956; /* rule 327 */ - tx1148 = tx1139*tx927*tx967; /* rule 328 */ - tx1149 = tx1103*tx979; /* rule 329 */ - tx1150 = tx1104*tx979; /* rule 330 */ - tx1151 = tx1141*tx979; /* rule 331 */ - tx1152 = tx1142*tx979; /* rule 332 */ - tx1153 = tx940*tx981; /* rule 333 */ - tx1154 = tx1140*tx927*tx994; /* rule 334 */ - tx1155 = tx1103*x3; /* rule 335 */ - tx1156 = tx1104*x3; /* rule 336 */ - tx1157 = tx1141*x3; /* rule 337 */ - tx1158 = tx1142*x3; /* rule 338 */ - tx1159 = tx1019*x4; /* rule 339 */ - tx1160 = tx1020*x4; /* rule 340 */ - tx1161 = tx1021*x4; /* rule 341 */ - tx1162 = tx1022*x4; /* rule 342 */ - tx1163 = tx909*y1; /* rule 343 */ - tx1164 = tx911*y1; /* rule 344 */ - tx1165 = tx934*y2; /* rule 345 */ - tx1166 = tx935*y2; /* rule 346 */ - tx1167 = tx909*y3; /* rule 347 */ - tx1168 = -2.*tx932*y3; /* rule 348 */ - tx1169 = tx910*y4; /* rule 349 */ - tx1170 = tx912*y4; /* rule 350 */ - tx1171 = 2.*tx1170; /* rule 351 */ - tx1172 = tx932*y4; /* rule 352 */ - tx1173 = tx933*y4; /* rule 353 */ - tx1174 = tx921*z2; /* rule 354 */ - tx1175 = -2.*tx938*z2; /* rule 355 */ - tx1176 = x1*z1*z2; /* rule 356 */ - tx1177 = tx936*z3; /* rule 357 */ - tx1178 = tx940*z3; /* rule 358 */ - tx1179 = 2.*tx1178; /* rule 359 */ - tx1180 = tx941*z3; /* rule 360 */ - tx1181 = -(tx918*z4); /* rule 361 */ - tx1182 = tx918*z4; /* rule 362 */ - tx1183 = -(tx938*z4); /* rule 363 */ - tx1184 = x4*z2*z4; /* rule 364 */ - tx1185 = tx1171; /* rule 365 */ - tx1186 = tx1179; /* rule 366 */ - tx1187 = tx1148 + tx1154; /* rule 367 */ - tx1188 = tx1033 + tx1041 + tx1105 + tx1107 + tx1117 + tx1122 + tx1123 + tx1125 + tx1133 + tx1136 + tx1143 + tx1144 + tx1145 + tx1149 + tx1150 + tx1155 + tx1156 + tx1163 + tx1164 + tx1167 + tx1174 + tx1176; /* rule 368 */ - tx1189 = tx1023 + tx1024 + tx1026 + tx1027 + tx1036 + tx1038 + tx1043 + tx1044 + tx1147 + tx1153 + tx1159 + tx1160 + tx1161 + tx1162 + tx1165 + tx1166 + tx1168 + tx1170 + tx1175 + tx1178 + tx1180 + tx1182; /* rule 369 */ - tx1190 = tx1026 + tx1027 + tx1038 + tx1043 + tx1146 + tx1147 + tx1151 + tx1152 + tx1157 + tx1158 + tx1160 + tx1162 + tx1169 + tx1172 + tx1173 + tx1177 + tx1180 + tx1181 + tx1183 + tx1184 + tx1185 + tx1186; /* rule 370 */ - tx1191 = power2(tx991); /* rule 371 */ - tx1813 = tx967; /* rule 372 */ - tx1814 = reciprocal(tx1813); /* rule 373 */ - tx1815 = tx992; /* rule 374 */ - tx1192 = tx1814*tx1815; /* rule 375 */ - tx1193 = 2.*tx1046*tx1047*tx927*tx971; /* rule 376 */ - tx1194 = tx1046*tx1192*tx927*tx978; /* rule 377 */ - tx1195 = -(tx1189*tx1192*tx946*tx991); /* rule 378 */ - tx1196 = -2.*tx1047*tx1187*tx1815; /* rule 379 */ - tx1197 = -2.*tx1190*tx1191*tx1815*tx946*tx993; /* rule 380 */ - tx1198 = 2.*tx1047*tx1188*tx1815*tx927*tx994; /* rule 381 */ - tx1199 = tx1193 + tx1194 + tx1195 + tx1196 + tx1197 + tx1198; /* rule 382 */ - tx1200 = power2(tx998); /* rule 383 */ - tx1201 = DeDPhi*tx1199; /* rule 384 */ - tx1202 = -(tx1045*tx1048*tx1200*V); /* rule 385 */ - dhx2x2 = tx1201 + tx1202; /* rule 386 */ + tx197 = power2(y1); /* rule 284 */ + tx198 = power2(z1); /* rule 285 */ + tx199 = -tx123; /* rule 286 */ + tx200 = -tx124; /* rule 287 */ + tx201 = -tx125; /* rule 288 */ + tx202 = -tx126; /* rule 289 */ + tx203 = 2.*tx129; /* rule 290 */ + tx204 = 2.*tx133; /* rule 291 */ + tx205 = tx197*tx49; /* rule 292 */ + tx206 = tx198*tx49; /* rule 293 */ + tx207 = tx3*tx50; /* rule 294 */ + tx208 = tx12*tx51; /* rule 295 */ + tx209 = tx51*tx7; /* rule 296 */ + tx210 = tx2*tx74; /* rule 297 */ + tx211 = tx6*tx74; /* rule 298 */ + tx212 = tx114*x2; /* rule 299 */ + tx213 = tx116*x2; /* rule 300 */ + tx214 = tx197*x2; /* rule 301 */ + tx215 = tx198*x2; /* rule 302 */ + tx216 = tx113*x3; /* rule 303 */ + tx217 = tx115*x3; /* rule 304 */ + tx218 = -(tx3*y1); /* rule 305 */ + tx219 = x2*y1*y2; /* rule 306 */ + tx220 = tx1*y3; /* rule 307 */ + tx221 = tx2*y3; /* rule 308 */ + tx222 = 2.*tx3*y3; /* rule 309 */ + tx223 = tx4*y3; /* rule 310 */ + tx224 = x1*y1*y3; /* rule 311 */ + tx225 = tx11*z1; /* rule 312 */ + tx226 = tx15*z1; /* rule 313 */ + tx227 = 2.*tx15*z2; /* rule 314 */ + tx228 = tx16*z2; /* rule 315 */ + tx229 = tx7*z2; /* rule 316 */ + tx230 = tx8*z2; /* rule 317 */ + tx231 = tx11*z3; /* rule 318 */ + tx232 = x3*z1*z3; /* rule 319 */ + tx233 = tx117 + tx118 + tx122 + tx123 + tx125 + tx128 + tx130 + tx138 + tx203 + tx204 + tx205 + tx206 + tx207 + tx209 + tx214 + tx215 + tx218 + tx220 + tx224 + tx225 + tx226 + tx231; /* rule 320 */ + tx234 = tx199 + tx200 + tx201 + tx202 + tx208 + tx209 + tx210 + tx211 + tx212 + tx213 + tx216 + tx217 + tx219 + tx220 + tx221 + tx222 + tx223 + tx227 + tx228 + tx229 + tx230 + tx232; /* rule 321 */ + tx235 = power2(y4); /* rule 322 */ + tx236 = power2(z4); /* rule 323 */ + tx237 = -2.*tx129; /* rule 324 */ + tx238 = -2.*tx133; /* rule 325 */ + tx239 = -tx226; /* rule 326 */ + tx240 = tx26*tx50; /* rule 327 */ + tx241 = tx29*tx50; /* rule 328 */ + tx242 = tx21*tx233*tx61; /* rule 329 */ + tx243 = tx197*tx73; /* rule 330 */ + tx244 = tx198*tx73; /* rule 331 */ + tx245 = tx235*tx73; /* rule 332 */ + tx246 = tx236*tx73; /* rule 333 */ + tx247 = tx34*tx75; /* rule 334 */ + tx248 = tx21*tx234*tx88; /* rule 335 */ + tx249 = tx197*x3; /* rule 336 */ + tx250 = tx198*x3; /* rule 337 */ + tx251 = tx235*x3; /* rule 338 */ + tx252 = tx236*x3; /* rule 339 */ + tx253 = tx113*x4; /* rule 340 */ + tx254 = tx114*x4; /* rule 341 */ + tx255 = tx115*x4; /* rule 342 */ + tx256 = tx116*x4; /* rule 343 */ + tx257 = tx3*y1; /* rule 344 */ + tx258 = tx5*y1; /* rule 345 */ + tx259 = tx28*y2; /* rule 346 */ + tx260 = tx29*y2; /* rule 347 */ + tx261 = -2.*tx26*y3; /* rule 348 */ + tx262 = tx3*y3; /* rule 349 */ + tx263 = tx26*y4; /* rule 350 */ + tx264 = tx27*y4; /* rule 351 */ + tx265 = tx4*y4; /* rule 352 */ + tx266 = tx6*y4; /* rule 353 */ + tx267 = 2.*tx266; /* rule 354 */ + tx268 = tx15*z2; /* rule 355 */ + tx269 = -2.*tx32*z2; /* rule 356 */ + tx270 = x1*z1*z2; /* rule 357 */ + tx271 = tx30*z3; /* rule 358 */ + tx272 = tx34*z3; /* rule 359 */ + tx273 = 2.*tx272; /* rule 360 */ + tx274 = tx35*z3; /* rule 361 */ + tx275 = -(tx12*z4); /* rule 362 */ + tx276 = tx12*z4; /* rule 363 */ + tx277 = -(tx32*z4); /* rule 364 */ + tx278 = x4*z2*z4; /* rule 365 */ + tx279 = tx267; /* rule 366 */ + tx280 = tx273; /* rule 367 */ + tx281 = tx242 + tx248; /* rule 368 */ + tx282 = tx127 + tx136 + tx199 + tx201 + tx211 + tx216 + tx217 + tx219 + tx228 + tx229 + tx237 + tx238 + tx239 + tx243 + tx244 + tx249 + tx250 + tx257 + tx258 + tx262 + tx268 + tx270; /* rule 369 */ + tx283 = tx117 + tx118 + tx120 + tx121 + tx130 + tx132 + tx135 + tx138 + tx241 + tx247 + tx253 + tx254 + tx255 + tx256 + tx259 + tx260 + tx261 + tx266 + tx269 + tx272 + tx274 + tx276; /* rule 370 */ + tx284 = tx120 + tx121 + tx132 + tx135 + tx240 + tx241 + tx245 + tx246 + tx251 + tx252 + tx254 + tx256 + tx263 + tx264 + tx265 + tx271 + tx274 + tx275 + tx277 + tx278 + tx279 + tx280; /* rule 371 */ + tx285 = power2(tx85); /* rule 372 */ + tx907 = tx61; /* rule 373 */ + tx908 = tx86; /* rule 374 */ + tx909 = reciprocal(tx907); /* rule 375 */ + tx286 = tx908*tx909; /* rule 376 */ + tx287 = 2.*tx140*tx141*tx21*tx65; /* rule 377 */ + tx288 = tx140*tx21*tx286*tx72; /* rule 378 */ + tx289 = -(tx283*tx286*tx39*tx85); /* rule 379 */ + tx290 = -2.*tx141*tx281*tx908; /* rule 380 */ + tx291 = -2.*tx284*tx285*tx39*tx87*tx908; /* rule 381 */ + tx292 = 2.*tx141*tx21*tx282*tx88*tx908; /* rule 382 */ + tx293 = tx287 + tx288 + tx289 + tx290 + tx291 + tx292; /* rule 383 */ + tx294 = power2(tx92); /* rule 384 */ + tx295 = DeDPhi*tx293; /* rule 385 */ + tx296 = -(tx139*tx142*tx294*V); /* rule 386 */ + dhx2x2 = tx295 + tx296; /* rule 387 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - tx1203 = power2(x1); /* rule 388 */ - tx1204 = 2.*tx1059; /* rule 389 */ - tx1205 = -tx1064; /* rule 390 */ - tx1206 = -tx1065; /* rule 391 */ - tx1207 = -tx1066; /* rule 392 */ - tx1208 = -tx1067; /* rule 393 */ - tx1209 = 2.*tx1071; /* rule 394 */ - tx1210 = tx909*tx955; /* rule 395 */ - tx1211 = tx912*tx955; /* rule 396 */ - tx1212 = tx1104*tx956; /* rule 397 */ - tx1213 = tx1203*tx956; /* rule 398 */ - tx1214 = tx919*tx957; /* rule 399 */ - tx1215 = tx916*tx981; /* rule 400 */ - tx1216 = tx924*tx981; /* rule 401 */ - tx1217 = tx907*x1; /* rule 402 */ - tx1218 = tx908*x1; /* rule 403 */ - tx1219 = 2.*tx908*x2; /* rule 404 */ - tx1220 = tx909*x2; /* rule 405 */ - tx1221 = tx910*x2; /* rule 406 */ - tx1222 = tx911*x2; /* rule 407 */ - tx1223 = tx907*x3; /* rule 408 */ - tx1224 = tx1022*y2; /* rule 409 */ - tx1225 = tx1052*y2; /* rule 410 */ - tx1226 = tx1104*y2; /* rule 411 */ - tx1227 = tx1203*y2; /* rule 412 */ - tx1228 = tx1021*y3; /* rule 413 */ - tx1229 = tx1051*y3; /* rule 414 */ - tx1230 = x1*x3*y3; /* rule 415 */ - tx1231 = -(tx919*z1); /* rule 416 */ - tx1232 = y2*z1*z2; /* rule 417 */ - tx1233 = tx915*z3; /* rule 418 */ - tx1234 = tx916*z3; /* rule 419 */ - tx1235 = 2.*tx919*z3; /* rule 420 */ - tx1236 = tx920*z3; /* rule 421 */ - tx1237 = y1*z1*z3; /* rule 422 */ - tx1238 = tx1205 + tx1206 + tx1207 + tx1208 + tx1210 + tx1211 + tx1215 + tx1216 + tx1219 + tx1220 + tx1221 + tx1222 + tx1224 + tx1225 + tx1228 + tx1229 + tx1230 + tx1232 + tx1233 + tx1234 + tx1235 + tx1236; /* rule 423 */ - tx1239 = tx1053 + tx1054 + tx1056 + tx1064 + tx1066 + tx1068 + tx1070 + tx1072 + tx1204 + tx1209 + tx1210 + tx1212 + tx1213 + tx1214 + tx1217 + tx1218 + tx1223 + tx1226 + tx1227 + tx1231 + tx1233 + tx1237; /* rule 424 */ - tx1240 = power2(x4); /* rule 425 */ - tx1241 = -2.*tx1059; /* rule 426 */ - tx1242 = -2.*tx1071; /* rule 427 */ - tx1243 = -tx1218; /* rule 428 */ - tx1244 = tx937*tx957; /* rule 429 */ - tx1245 = tx943*tx957; /* rule 430 */ - tx1246 = tx1239*tx1813*tx926; /* rule 431 */ - tx1247 = tx932*tx979; /* rule 432 */ - tx1248 = tx1104*tx980; /* rule 433 */ - tx1249 = tx1142*tx980; /* rule 434 */ - tx1250 = tx1203*tx980; /* rule 435 */ - tx1251 = tx1240*tx980; /* rule 436 */ - tx1252 = tx1238*tx926*tx994; /* rule 437 */ - tx1253 = tx908*x2; /* rule 438 */ - tx1254 = -2.*tx935*x2; /* rule 439 */ - tx1255 = tx932*x3; /* rule 440 */ - tx1256 = 2.*tx1255; /* rule 441 */ - tx1257 = tx933*x3; /* rule 442 */ - tx1258 = tx934*x3; /* rule 443 */ - tx1259 = -(tx912*x4); /* rule 444 */ - tx1260 = tx912*x4; /* rule 445 */ - tx1261 = -(tx935*x4); /* rule 446 */ - tx1262 = x1*x2*y1; /* rule 447 */ - tx1263 = tx1104*y3; /* rule 448 */ - tx1264 = tx1142*y3; /* rule 449 */ - tx1265 = tx1203*y3; /* rule 450 */ - tx1266 = tx1240*y3; /* rule 451 */ - tx1267 = tx1021*y4; /* rule 452 */ - tx1268 = tx1022*y4; /* rule 453 */ - tx1269 = tx1051*y4; /* rule 454 */ - tx1270 = tx1052*y4; /* rule 455 */ - tx1271 = x2*x4*y4; /* rule 456 */ - tx1272 = tx919*z1; /* rule 457 */ - tx1273 = tx923*z1; /* rule 458 */ - tx1274 = tx942*z2; /* rule 459 */ - tx1275 = tx943*z2; /* rule 460 */ - tx1276 = tx919*z3; /* rule 461 */ - tx1277 = -2.*tx937*z3; /* rule 462 */ - tx1278 = tx920*z4; /* rule 463 */ - tx1279 = tx924*z4; /* rule 464 */ - tx1280 = 2.*tx1279; /* rule 465 */ - tx1281 = tx937*z4; /* rule 466 */ - tx1282 = tx939*z4; /* rule 467 */ - tx1283 = tx1256; /* rule 468 */ - tx1284 = tx1280; /* rule 469 */ - tx1285 = tx1246 + tx1252; /* rule 470 */ - tx1286 = tx1061 + tx1069 + tx1205 + tx1207 + tx1216 + tx1220 + tx1221 + tx1228 + tx1229 + tx1232 + tx1241 + tx1242 + tx1243 + tx1248 + tx1250 + tx1253 + tx1262 + tx1263 + tx1265 + tx1272 + tx1273 + tx1276; /* rule 471 */ - tx1287 = tx1053 + tx1054 + tx1057 + tx1058 + tx1063 + tx1068 + tx1072 + tx1074 + tx1245 + tx1247 + tx1254 + tx1255 + tx1257 + tx1260 + tx1267 + tx1268 + tx1269 + tx1270 + tx1274 + tx1275 + tx1277 + tx1279; /* rule 472 */ - tx1288 = tx1057 + tx1058 + tx1063 + tx1074 + tx1244 + tx1245 + tx1249 + tx1251 + tx1257 + tx1258 + tx1259 + tx1261 + tx1264 + tx1266 + tx1268 + tx1270 + tx1271 + tx1278 + tx1281 + tx1282 + tx1283 + tx1284; /* rule 473 */ - tx1289 = 2.*tx1047*tx1075*tx926*tx971; /* rule 474 */ - tx1290 = tx1075*tx1192*tx926*tx978; /* rule 475 */ - tx1291 = -(tx1192*tx1287*tx945*tx991); /* rule 476 */ - tx1292 = -2.*tx1047*tx1285*tx1815; /* rule 477 */ - tx1293 = -2.*tx1191*tx1288*tx1815*tx945*tx993; /* rule 478 */ - tx1294 = 2.*tx1047*tx1286*tx1815*tx926*tx994; /* rule 479 */ - tx1295 = power2(tx1002); /* rule 480 */ - tx1296 = tx1289 + tx1290 + tx1291 + tx1292 + tx1293 + tx1294; /* rule 481 */ - tx1297 = DeDPhi*tx1296; /* rule 482 */ - tx1298 = -(tx1045*tx1048*tx1295*V); /* rule 483 */ - dhy2y2 = tx1297 + tx1298; /* rule 484 */ + tx297 = power2(x1); /* rule 389 */ + tx298 = 2.*tx153; /* rule 390 */ + tx299 = -tx158; /* rule 391 */ + tx300 = -tx159; /* rule 392 */ + tx301 = -tx160; /* rule 393 */ + tx302 = -tx161; /* rule 394 */ + tx303 = 2.*tx164; /* rule 395 */ + tx304 = tx3*tx49; /* rule 396 */ + tx305 = tx198*tx50; /* rule 397 */ + tx306 = tx297*tx50; /* rule 398 */ + tx307 = tx13*tx51; /* rule 399 */ + tx308 = tx49*tx6; /* rule 400 */ + tx309 = tx10*tx75; /* rule 401 */ + tx310 = tx18*tx75; /* rule 402 */ + tx311 = tx1*x1; /* rule 403 */ + tx312 = tx2*x1; /* rule 404 */ + tx313 = 2.*tx2*x2; /* rule 405 */ + tx314 = tx3*x2; /* rule 406 */ + tx315 = tx4*x2; /* rule 407 */ + tx316 = tx5*x2; /* rule 408 */ + tx317 = tx1*x3; /* rule 409 */ + tx318 = tx116*y2; /* rule 410 */ + tx319 = tx146*y2; /* rule 411 */ + tx320 = tx198*y2; /* rule 412 */ + tx321 = tx297*y2; /* rule 413 */ + tx322 = tx115*y3; /* rule 414 */ + tx323 = tx145*y3; /* rule 415 */ + tx324 = x1*x3*y3; /* rule 416 */ + tx325 = -(tx13*z1); /* rule 417 */ + tx326 = y2*z1*z2; /* rule 418 */ + tx327 = tx10*z3; /* rule 419 */ + tx328 = 2.*tx13*z3; /* rule 420 */ + tx329 = tx14*z3; /* rule 421 */ + tx330 = tx9*z3; /* rule 422 */ + tx331 = y1*z1*z3; /* rule 423 */ + tx332 = tx299 + tx300 + tx301 + tx302 + tx304 + tx308 + tx309 + tx310 + tx313 + tx314 + tx315 + tx316 + tx318 + tx319 + tx322 + tx323 + tx324 + tx326 + tx327 + tx328 + tx329 + tx330; /* rule 424 */ + tx333 = tx147 + tx148 + tx150 + tx158 + tx160 + tx162 + tx165 + tx166 + tx298 + tx303 + tx304 + tx305 + tx306 + tx307 + tx311 + tx312 + tx317 + tx320 + tx321 + tx325 + tx330 + tx331; /* rule 425 */ + tx334 = power2(x4); /* rule 426 */ + tx335 = -2.*tx153; /* rule 427 */ + tx336 = -2.*tx164; /* rule 428 */ + tx337 = -tx312; /* rule 429 */ + tx338 = tx31*tx51; /* rule 430 */ + tx339 = tx37*tx51; /* rule 431 */ + tx340 = tx20*tx333*tx907; /* rule 432 */ + tx341 = tx26*tx73; /* rule 433 */ + tx342 = tx198*tx74; /* rule 434 */ + tx343 = tx236*tx74; /* rule 435 */ + tx344 = tx297*tx74; /* rule 436 */ + tx345 = tx334*tx74; /* rule 437 */ + tx346 = tx20*tx332*tx88; /* rule 438 */ + tx347 = tx2*x2; /* rule 439 */ + tx348 = -2.*tx29*x2; /* rule 440 */ + tx349 = tx26*x3; /* rule 441 */ + tx350 = 2.*tx349; /* rule 442 */ + tx351 = tx27*x3; /* rule 443 */ + tx352 = tx28*x3; /* rule 444 */ + tx353 = -(tx29*x4); /* rule 445 */ + tx354 = -(tx6*x4); /* rule 446 */ + tx355 = tx6*x4; /* rule 447 */ + tx356 = x1*x2*y1; /* rule 448 */ + tx357 = tx198*y3; /* rule 449 */ + tx358 = tx236*y3; /* rule 450 */ + tx359 = tx297*y3; /* rule 451 */ + tx360 = tx334*y3; /* rule 452 */ + tx361 = tx115*y4; /* rule 453 */ + tx362 = tx116*y4; /* rule 454 */ + tx363 = tx145*y4; /* rule 455 */ + tx364 = tx146*y4; /* rule 456 */ + tx365 = x2*x4*y4; /* rule 457 */ + tx366 = tx13*z1; /* rule 458 */ + tx367 = tx17*z1; /* rule 459 */ + tx368 = tx36*z2; /* rule 460 */ + tx369 = tx37*z2; /* rule 461 */ + tx370 = tx13*z3; /* rule 462 */ + tx371 = -2.*tx31*z3; /* rule 463 */ + tx372 = tx14*z4; /* rule 464 */ + tx373 = tx18*z4; /* rule 465 */ + tx374 = 2.*tx373; /* rule 466 */ + tx375 = tx31*z4; /* rule 467 */ + tx376 = tx33*z4; /* rule 468 */ + tx377 = tx350; /* rule 469 */ + tx378 = tx374; /* rule 470 */ + tx379 = tx340 + tx346; /* rule 471 */ + tx380 = tx155 + tx163 + tx299 + tx301 + tx310 + tx314 + tx315 + tx322 + tx323 + tx326 + tx335 + tx336 + tx337 + tx342 + tx344 + tx347 + tx356 + tx357 + tx359 + tx366 + tx367 + tx370; /* rule 472 */ + tx381 = tx147 + tx148 + tx151 + tx152 + tx157 + tx162 + tx165 + tx168 + tx339 + tx341 + tx348 + tx349 + tx351 + tx355 + tx361 + tx362 + tx363 + tx364 + tx368 + tx369 + tx371 + tx373; /* rule 473 */ + tx382 = tx151 + tx152 + tx157 + tx168 + tx338 + tx339 + tx343 + tx345 + tx351 + tx352 + tx353 + tx354 + tx358 + tx360 + tx362 + tx364 + tx365 + tx372 + tx375 + tx376 + tx377 + tx378; /* rule 474 */ + tx383 = 2.*tx141*tx169*tx20*tx65; /* rule 475 */ + tx384 = tx169*tx20*tx286*tx72; /* rule 476 */ + tx385 = -(tx286*tx38*tx381*tx85); /* rule 477 */ + tx386 = -2.*tx141*tx379*tx908; /* rule 478 */ + tx387 = -2.*tx285*tx38*tx382*tx87*tx908; /* rule 479 */ + tx388 = 2.*tx141*tx20*tx380*tx88*tx908; /* rule 480 */ + tx389 = tx383 + tx384 + tx385 + tx386 + tx387 + tx388; /* rule 481 */ + tx390 = power2(tx96); /* rule 482 */ + tx391 = DeDPhi*tx389; /* rule 483 */ + tx392 = -(tx139*tx142*tx390*V); /* rule 484 */ + dhy2y2 = tx391 + tx392; /* rule 485 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - tx1299 = 2.*tx1087; /* rule 486 */ - tx1300 = 2.*tx1089; /* rule 487 */ - tx1301 = -tx1094; /* rule 488 */ - tx1302 = -tx1095; /* rule 489 */ - tx1303 = -tx1096; /* rule 490 */ - tx1304 = -tx1097; /* rule 491 */ - tx1305 = tx913*tx955; /* rule 492 */ - tx1306 = tx919*tx956; /* rule 493 */ - tx1307 = tx924*tx956; /* rule 494 */ - tx1308 = tx1103*tx957; /* rule 495 */ - tx1309 = tx1203*tx957; /* rule 496 */ - tx1310 = tx918*tx979; /* rule 497 */ - tx1311 = tx921*tx979; /* rule 498 */ - tx1312 = -(tx913*x1); /* rule 499 */ - tx1313 = 2.*tx913*x3; /* rule 500 */ - tx1314 = tx917*x3; /* rule 501 */ - tx1315 = tx921*x3; /* rule 502 */ - tx1316 = tx922*x3; /* rule 503 */ - tx1317 = tx915*y1; /* rule 504 */ - tx1318 = tx916*y1; /* rule 505 */ - tx1319 = 2.*tx916*y2; /* rule 506 */ - tx1320 = tx919*y2; /* rule 507 */ - tx1321 = tx920*y2; /* rule 508 */ - tx1322 = tx923*y2; /* rule 509 */ - tx1323 = tx915*y3; /* rule 510 */ - tx1324 = x1*x3*z1; /* rule 511 */ - tx1325 = tx1020*z2; /* rule 512 */ - tx1326 = tx1052*z2; /* rule 513 */ - tx1327 = tx1103*z2; /* rule 514 */ - tx1328 = tx1203*z2; /* rule 515 */ - tx1329 = x1*x2*z2; /* rule 516 */ - tx1330 = tx1019*z3; /* rule 517 */ - tx1331 = tx1051*z3; /* rule 518 */ - tx1332 = y1*y3*z3; /* rule 519 */ - tx1333 = tx1079 + tx1080 + tx1081 + tx1085 + tx1086 + tx1094 + tx1096 + tx1098 + tx1299 + tx1300 + tx1305 + tx1306 + tx1308 + tx1309 + tx1312 + tx1314 + tx1317 + tx1318 + tx1323 + tx1324 + tx1327 + tx1328; /* rule 520 */ - tx1334 = tx1301 + tx1302 + tx1303 + tx1304 + tx1306 + tx1307 + tx1310 + tx1311 + tx1313 + tx1314 + tx1315 + tx1316 + tx1319 + tx1320 + tx1321 + tx1322 + tx1325 + tx1326 + tx1329 + tx1330 + tx1331 + tx1332; /* rule 521 */ - tx1335 = -2.*tx1087; /* rule 522 */ - tx1336 = -2.*tx1089; /* rule 523 */ - tx1337 = -tx1318; /* rule 524 */ - tx1338 = tx938*tx955; /* rule 525 */ - tx1339 = tx940*tx955; /* rule 526 */ - tx1340 = tx1333*tx1813*tx925; /* rule 527 */ - tx1341 = tx937*tx980; /* rule 528 */ - tx1342 = tx1103*tx981; /* rule 529 */ - tx1343 = tx1141*tx981; /* rule 530 */ - tx1344 = tx1203*tx981; /* rule 531 */ - tx1345 = tx1240*tx981; /* rule 532 */ - tx1346 = tx1334*tx925*tx994; /* rule 533 */ - tx1347 = tx913*x1; /* rule 534 */ - tx1348 = tx914*x1; /* rule 535 */ - tx1349 = tx936*x2; /* rule 536 */ - tx1350 = tx938*x2; /* rule 537 */ - tx1351 = tx913*x3; /* rule 538 */ - tx1352 = -2.*tx940*x3; /* rule 539 */ - tx1353 = tx918*x4; /* rule 540 */ - tx1354 = 2.*tx1353; /* rule 541 */ - tx1355 = tx922*x4; /* rule 542 */ - tx1356 = tx940*x4; /* rule 543 */ - tx1357 = tx941*x4; /* rule 544 */ - tx1358 = tx916*y2; /* rule 545 */ - tx1359 = -2.*tx943*y2; /* rule 546 */ - tx1360 = tx937*y3; /* rule 547 */ - tx1361 = 2.*tx1360; /* rule 548 */ - tx1362 = tx939*y3; /* rule 549 */ - tx1363 = tx942*y3; /* rule 550 */ - tx1364 = -(tx924*y4); /* rule 551 */ - tx1365 = tx924*y4; /* rule 552 */ - tx1366 = -(tx943*y4); /* rule 553 */ - tx1367 = y1*y2*z1; /* rule 554 */ - tx1368 = tx1103*z3; /* rule 555 */ - tx1369 = tx1141*z3; /* rule 556 */ - tx1370 = tx1203*z3; /* rule 557 */ - tx1371 = tx1240*z3; /* rule 558 */ - tx1372 = tx1019*z4; /* rule 559 */ - tx1373 = tx1020*z4; /* rule 560 */ - tx1374 = tx1051*z4; /* rule 561 */ - tx1375 = tx1052*z4; /* rule 562 */ - tx1376 = y2*y4*z4; /* rule 563 */ - tx1377 = tx1354; /* rule 564 */ - tx1378 = tx1361; /* rule 565 */ - tx1379 = tx1340 + tx1346; /* rule 566 */ - tx1380 = tx1084 + tx1091 + tx1301 + tx1303 + tx1310 + tx1320 + tx1321 + tx1329 + tx1330 + tx1331 + tx1335 + tx1336 + tx1337 + tx1342 + tx1344 + tx1347 + tx1348 + tx1351 + tx1358 + tx1367 + tx1368 + tx1370; /* rule 567 */ - tx1381 = tx1079 + tx1080 + tx1082 + tx1083 + tx1086 + tx1093 + tx1098 + tx1099 + tx1338 + tx1341 + tx1349 + tx1350 + tx1352 + tx1353 + tx1359 + tx1360 + tx1362 + tx1365 + tx1372 + tx1373 + tx1374 + tx1375; /* rule 568 */ - tx1382 = tx1082 + tx1083 + tx1093 + tx1099 + tx1338 + tx1339 + tx1343 + tx1345 + tx1355 + tx1356 + tx1357 + tx1362 + tx1363 + tx1364 + tx1366 + tx1369 + tx1371 + tx1373 + tx1375 + tx1376 + tx1377 + tx1378; /* rule 569 */ - tx1383 = 2.*tx1047*tx1100*tx925*tx971; /* rule 570 */ - tx1384 = tx1100*tx1192*tx925*tx978; /* rule 571 */ - tx1385 = -(tx1192*tx1381*tx944*tx991); /* rule 572 */ - tx1386 = -2.*tx1047*tx1379*tx1815; /* rule 573 */ - tx1387 = -2.*tx1191*tx1382*tx1815*tx944*tx993; /* rule 574 */ - tx1388 = 2.*tx1047*tx1380*tx1815*tx925*tx994; /* rule 575 */ - tx1389 = power2(tx1006); /* rule 576 */ - tx1390 = tx1383 + tx1384 + tx1385 + tx1386 + tx1387 + tx1388; /* rule 577 */ - tx1391 = DeDPhi*tx1390; /* rule 578 */ - tx1392 = -(tx1045*tx1048*tx1389*V); /* rule 579 */ - dhz2z2 = tx1391 + tx1392; /* rule 580 */ + tx393 = 2.*tx181; /* rule 487 */ + tx394 = 2.*tx183; /* rule 488 */ + tx395 = -tx188; /* rule 489 */ + tx396 = -tx189; /* rule 490 */ + tx397 = -tx190; /* rule 491 */ + tx398 = -tx191; /* rule 492 */ + tx399 = tx13*tx50; /* rule 493 */ + tx400 = tx18*tx50; /* rule 494 */ + tx401 = tx197*tx51; /* rule 495 */ + tx402 = tx297*tx51; /* rule 496 */ + tx403 = tx49*tx7; /* rule 497 */ + tx404 = tx12*tx73; /* rule 498 */ + tx405 = tx15*tx73; /* rule 499 */ + tx406 = -(tx7*x1); /* rule 500 */ + tx407 = tx11*x3; /* rule 501 */ + tx408 = tx15*x3; /* rule 502 */ + tx409 = tx16*x3; /* rule 503 */ + tx410 = 2.*tx7*x3; /* rule 504 */ + tx411 = tx10*y1; /* rule 505 */ + tx412 = tx9*y1; /* rule 506 */ + tx413 = 2.*tx10*y2; /* rule 507 */ + tx414 = tx13*y2; /* rule 508 */ + tx415 = tx14*y2; /* rule 509 */ + tx416 = tx17*y2; /* rule 510 */ + tx417 = tx9*y3; /* rule 511 */ + tx418 = x1*x3*z1; /* rule 512 */ + tx419 = tx114*z2; /* rule 513 */ + tx420 = tx146*z2; /* rule 514 */ + tx421 = tx197*z2; /* rule 515 */ + tx422 = tx297*z2; /* rule 516 */ + tx423 = x1*x2*z2; /* rule 517 */ + tx424 = tx113*z3; /* rule 518 */ + tx425 = tx145*z3; /* rule 519 */ + tx426 = y1*y3*z3; /* rule 520 */ + tx427 = tx173 + tx174 + tx175 + tx179 + tx180 + tx188 + tx190 + tx192 + tx393 + tx394 + tx399 + tx401 + tx402 + tx403 + tx406 + tx407 + tx411 + tx412 + tx417 + tx418 + tx421 + tx422; /* rule 521 */ + tx428 = tx395 + tx396 + tx397 + tx398 + tx399 + tx400 + tx404 + tx405 + tx407 + tx408 + tx409 + tx410 + tx413 + tx414 + tx415 + tx416 + tx419 + tx420 + tx423 + tx424 + tx425 + tx426; /* rule 522 */ + tx429 = -2.*tx181; /* rule 523 */ + tx430 = -2.*tx183; /* rule 524 */ + tx431 = -tx411; /* rule 525 */ + tx432 = tx32*tx49; /* rule 526 */ + tx433 = tx34*tx49; /* rule 527 */ + tx434 = tx19*tx427*tx907; /* rule 528 */ + tx435 = tx31*tx74; /* rule 529 */ + tx436 = tx197*tx75; /* rule 530 */ + tx437 = tx235*tx75; /* rule 531 */ + tx438 = tx297*tx75; /* rule 532 */ + tx439 = tx334*tx75; /* rule 533 */ + tx440 = tx19*tx428*tx88; /* rule 534 */ + tx441 = tx7*x1; /* rule 535 */ + tx442 = tx8*x1; /* rule 536 */ + tx443 = tx30*x2; /* rule 537 */ + tx444 = tx32*x2; /* rule 538 */ + tx445 = -2.*tx34*x3; /* rule 539 */ + tx446 = tx7*x3; /* rule 540 */ + tx447 = tx12*x4; /* rule 541 */ + tx448 = 2.*tx447; /* rule 542 */ + tx449 = tx16*x4; /* rule 543 */ + tx450 = tx34*x4; /* rule 544 */ + tx451 = tx35*x4; /* rule 545 */ + tx452 = tx10*y2; /* rule 546 */ + tx453 = -2.*tx37*y2; /* rule 547 */ + tx454 = tx31*y3; /* rule 548 */ + tx455 = 2.*tx454; /* rule 549 */ + tx456 = tx33*y3; /* rule 550 */ + tx457 = tx36*y3; /* rule 551 */ + tx458 = -(tx18*y4); /* rule 552 */ + tx459 = tx18*y4; /* rule 553 */ + tx460 = -(tx37*y4); /* rule 554 */ + tx461 = y1*y2*z1; /* rule 555 */ + tx462 = tx197*z3; /* rule 556 */ + tx463 = tx235*z3; /* rule 557 */ + tx464 = tx297*z3; /* rule 558 */ + tx465 = tx334*z3; /* rule 559 */ + tx466 = tx113*z4; /* rule 560 */ + tx467 = tx114*z4; /* rule 561 */ + tx468 = tx145*z4; /* rule 562 */ + tx469 = tx146*z4; /* rule 563 */ + tx470 = y2*y4*z4; /* rule 564 */ + tx471 = tx448; /* rule 565 */ + tx472 = tx455; /* rule 566 */ + tx473 = tx434 + tx440; /* rule 567 */ + tx474 = tx178 + tx185 + tx395 + tx397 + tx404 + tx414 + tx415 + tx423 + tx424 + tx425 + tx429 + tx430 + tx431 + tx436 + tx438 + tx441 + tx442 + tx446 + tx452 + tx461 + tx462 + tx464; /* rule 568 */ + tx475 = tx173 + tx174 + tx176 + tx177 + tx180 + tx187 + tx192 + tx193 + tx432 + tx435 + tx443 + tx444 + tx445 + tx447 + tx453 + tx454 + tx456 + tx459 + tx466 + tx467 + tx468 + tx469; /* rule 569 */ + tx476 = tx176 + tx177 + tx187 + tx193 + tx432 + tx433 + tx437 + tx439 + tx449 + tx450 + tx451 + tx456 + tx457 + tx458 + tx460 + tx463 + tx465 + tx467 + tx469 + tx470 + tx471 + tx472; /* rule 570 */ + tx477 = 2.*tx141*tx19*tx194*tx65; /* rule 571 */ + tx478 = tx19*tx194*tx286*tx72; /* rule 572 */ + tx479 = -(tx286*tx40*tx475*tx85); /* rule 573 */ + tx480 = -2.*tx141*tx473*tx908; /* rule 574 */ + tx481 = -2.*tx285*tx40*tx476*tx87*tx908; /* rule 575 */ + tx482 = 2.*tx141*tx19*tx474*tx88*tx908; /* rule 576 */ + tx483 = power2(tx100); /* rule 577 */ + tx484 = tx477 + tx478 + tx479 + tx480 + tx481 + tx482; /* rule 578 */ + tx485 = DeDPhi*tx484; /* rule 579 */ + tx486 = -(tx139*tx142*tx483*V); /* rule 580 */ + dhz2z2 = tx485 + tx486; /* rule 581 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); - tx1393 = -tx1159; /* rule 582 */ - tx1394 = -tx1160; /* rule 583 */ - tx1395 = -tx1161; /* rule 584 */ - tx1396 = -tx1162; /* rule 585 */ - tx1397 = -2.*tx1170; /* rule 586 */ - tx1398 = -tx1170; /* rule 587 */ - tx1399 = -tx1172; /* rule 588 */ - tx1400 = -2.*tx1178; /* rule 589 */ - tx1401 = tx1141*tx955; /* rule 590 */ - tx1402 = tx1142*tx955; /* rule 591 */ - tx1403 = tx1141*x2; /* rule 592 */ - tx1404 = tx1142*x2; /* rule 593 */ - tx1405 = tx932*y3; /* rule 594 */ - tx1406 = 2.*tx1405; /* rule 595 */ - tx1407 = tx935*y3; /* rule 596 */ - tx1408 = x2*y2*y4; /* rule 597 */ - tx1409 = x4*y3*y4; /* rule 598 */ - tx1410 = tx938*z2; /* rule 599 */ - tx1411 = 2.*tx1410; /* rule 600 */ - tx1412 = tx940*z2; /* rule 601 */ - tx1413 = tx922*z4; /* rule 602 */ - tx1414 = tx936*z4; /* rule 603 */ - tx1415 = tx938*z4; /* rule 604 */ - tx1416 = x3*z3*z4; /* rule 605 */ - tx1417 = tx1406; /* rule 606 */ - tx1418 = tx1411; /* rule 607 */ - tx1419 = tx1115 + tx1118 + tx1119 + tx1129 + tx1166 + tx1182 + tx1394 + tx1396 + tx1397 + tx1399 + tx1400 + tx1401 + tx1402 + tx1403 + tx1404 + tx1405 + tx1407 + tx1409 + tx1410 + tx1414 + tx1415 + tx1416; /* rule 608 */ - tx1420 = tx1115 + tx1117 + tx1118 + tx1119 + tx1122 + tx1123 + tx1129 + tx1136 + tx1169 + tx1181 + tx1393 + tx1394 + tx1395 + tx1396 + tx1398 + tx1407 + tx1408 + tx1412 + tx1413 + tx1416 + tx1417 + tx1418; /* rule 609 */ - tx1421 = tx1419*tx1813*tx946; /* rule 610 */ - tx1422 = tx1420*tx946*tx993; /* rule 611 */ - tx1423 = tx1421 + tx1422; /* rule 612 */ - tx1424 = -2.*tx1189*tx1191*tx946*tx971; /* rule 613 */ - tx1425 = -2.*tx1191*tx1423*tx1815; /* rule 614 */ - tx1426 = power2(tx1010); /* rule 615 */ - tx1427 = tx1194 + tx1195 + tx1197 + tx1198 + tx1424 + tx1425; /* rule 616 */ - tx1428 = DeDPhi*tx1427; /* rule 617 */ - tx1429 = -(tx1045*tx1048*tx1426*V); /* rule 618 */ - dhx3x3 = tx1428 + tx1429; /* rule 619 */ + tx487 = -tx253; /* rule 583 */ + tx488 = -tx254; /* rule 584 */ + tx489 = -tx255; /* rule 585 */ + tx490 = -tx256; /* rule 586 */ + tx491 = -tx263; /* rule 587 */ + tx492 = -2.*tx266; /* rule 588 */ + tx493 = -tx266; /* rule 589 */ + tx494 = -2.*tx272; /* rule 590 */ + tx495 = tx235*tx49; /* rule 591 */ + tx496 = tx236*tx49; /* rule 592 */ + tx497 = tx235*x2; /* rule 593 */ + tx498 = tx236*x2; /* rule 594 */ + tx499 = tx26*y3; /* rule 595 */ + tx500 = 2.*tx499; /* rule 596 */ + tx501 = tx29*y3; /* rule 597 */ + tx502 = x2*y2*y4; /* rule 598 */ + tx503 = x4*y3*y4; /* rule 599 */ + tx504 = tx32*z2; /* rule 600 */ + tx505 = 2.*tx504; /* rule 601 */ + tx506 = tx34*z2; /* rule 602 */ + tx507 = tx16*z4; /* rule 603 */ + tx508 = tx30*z4; /* rule 604 */ + tx509 = tx32*z4; /* rule 605 */ + tx510 = x3*z3*z4; /* rule 606 */ + tx511 = tx500; /* rule 607 */ + tx512 = tx505; /* rule 608 */ + tx513 = tx208 + tx212 + tx213 + tx223 + tx260 + tx276 + tx488 + tx490 + tx491 + tx492 + tx494 + tx495 + tx496 + tx497 + tx498 + tx499 + tx501 + tx503 + tx504 + tx508 + tx509 + tx510; /* rule 609 */ + tx514 = tx208 + tx211 + tx212 + tx213 + tx216 + tx217 + tx223 + tx228 + tx265 + tx275 + tx487 + tx488 + tx489 + tx490 + tx493 + tx501 + tx502 + tx506 + tx507 + tx510 + tx511 + tx512; /* rule 610 */ + tx515 = tx39*tx513*tx907; /* rule 611 */ + tx516 = tx39*tx514*tx87; /* rule 612 */ + tx517 = tx515 + tx516; /* rule 613 */ + tx518 = -2.*tx283*tx285*tx39*tx65; /* rule 614 */ + tx519 = -2.*tx285*tx517*tx908; /* rule 615 */ + tx520 = power2(tx104); /* rule 616 */ + tx521 = tx288 + tx289 + tx291 + tx292 + tx518 + tx519; /* rule 617 */ + tx522 = DeDPhi*tx521; /* rule 618 */ + tx523 = -(tx139*tx142*tx520*V); /* rule 619 */ + dhx3x3 = tx522 + tx523; /* rule 620 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 0, dhx3x3); - tx1430 = -2.*tx1255; /* rule 621 */ - tx1431 = -tx1267; /* rule 622 */ - tx1432 = -tx1268; /* rule 623 */ - tx1433 = -tx1269; /* rule 624 */ - tx1434 = -tx1270; /* rule 625 */ - tx1435 = -2.*tx1279; /* rule 626 */ - tx1436 = -tx1279; /* rule 627 */ - tx1437 = -tx1281; /* rule 628 */ - tx1438 = tx1142*tx956; /* rule 629 */ - tx1439 = tx1240*tx956; /* rule 630 */ - tx1440 = tx932*x2; /* rule 631 */ - tx1441 = tx935*x2; /* rule 632 */ - tx1442 = 2.*tx1441; /* rule 633 */ - tx1443 = tx910*x4; /* rule 634 */ - tx1444 = tx934*x4; /* rule 635 */ - tx1445 = tx935*x4; /* rule 636 */ - tx1446 = tx1142*y2; /* rule 637 */ - tx1447 = tx1240*y2; /* rule 638 */ - tx1448 = x3*x4*y3; /* rule 639 */ - tx1449 = tx937*z3; /* rule 640 */ - tx1450 = 2.*tx1449; /* rule 641 */ - tx1451 = tx943*z3; /* rule 642 */ - tx1452 = y2*z2*z4; /* rule 643 */ - tx1453 = y4*z3*z4; /* rule 644 */ - tx1454 = tx1442; /* rule 645 */ - tx1455 = tx1450; /* rule 646 */ - tx1456 = tx1211 + tx1224 + tx1225 + tx1236 + tx1260 + tx1275 + tx1430 + tx1432 + tx1434 + tx1435 + tx1437 + tx1438 + tx1439 + tx1441 + tx1444 + tx1445 + tx1446 + tx1447 + tx1448 + tx1449 + tx1451 + tx1453; /* rule 647 */ - tx1457 = tx1211 + tx1216 + tx1221 + tx1224 + tx1225 + tx1228 + tx1229 + tx1236 + tx1259 + tx1278 + tx1431 + tx1432 + tx1433 + tx1434 + tx1436 + tx1440 + tx1443 + tx1448 + tx1451 + tx1452 + tx1454 + tx1455; /* rule 648 */ - tx1458 = tx1456*tx1813*tx945; /* rule 649 */ - tx1459 = tx1457*tx945*tx993; /* rule 650 */ - tx1460 = tx1458 + tx1459; /* rule 651 */ - tx1461 = -2.*tx1191*tx1287*tx945*tx971; /* rule 652 */ - tx1462 = -2.*tx1191*tx1460*tx1815; /* rule 653 */ - tx1463 = power2(tx1014); /* rule 654 */ - tx1464 = tx1290 + tx1291 + tx1293 + tx1294 + tx1461 + tx1462; /* rule 655 */ - tx1465 = DeDPhi*tx1464; /* rule 656 */ - tx1466 = -(tx1045*tx1048*tx1463*V); /* rule 657 */ - dhy3y3 = tx1465 + tx1466; /* rule 658 */ + tx524 = -2.*tx349; /* rule 622 */ + tx525 = -tx361; /* rule 623 */ + tx526 = -tx362; /* rule 624 */ + tx527 = -tx363; /* rule 625 */ + tx528 = -tx364; /* rule 626 */ + tx529 = -2.*tx373; /* rule 627 */ + tx530 = -tx373; /* rule 628 */ + tx531 = -tx375; /* rule 629 */ + tx532 = tx236*tx50; /* rule 630 */ + tx533 = tx334*tx50; /* rule 631 */ + tx534 = tx26*x2; /* rule 632 */ + tx535 = tx29*x2; /* rule 633 */ + tx536 = 2.*tx535; /* rule 634 */ + tx537 = tx28*x4; /* rule 635 */ + tx538 = tx29*x4; /* rule 636 */ + tx539 = tx4*x4; /* rule 637 */ + tx540 = tx236*y2; /* rule 638 */ + tx541 = tx334*y2; /* rule 639 */ + tx542 = x3*x4*y3; /* rule 640 */ + tx543 = tx31*z3; /* rule 641 */ + tx544 = 2.*tx543; /* rule 642 */ + tx545 = tx37*z3; /* rule 643 */ + tx546 = y2*z2*z4; /* rule 644 */ + tx547 = y4*z3*z4; /* rule 645 */ + tx548 = tx536; /* rule 646 */ + tx549 = tx544; /* rule 647 */ + tx550 = tx308 + tx318 + tx319 + tx329 + tx355 + tx369 + tx524 + tx526 + tx528 + tx529 + tx531 + tx532 + tx533 + tx535 + tx537 + tx538 + tx540 + tx541 + tx542 + tx543 + tx545 + tx547; /* rule 648 */ + tx551 = tx308 + tx310 + tx315 + tx318 + tx319 + tx322 + tx323 + tx329 + tx354 + tx372 + tx525 + tx526 + tx527 + tx528 + tx530 + tx534 + tx539 + tx542 + tx545 + tx546 + tx548 + tx549; /* rule 649 */ + tx552 = tx38*tx550*tx907; /* rule 650 */ + tx553 = tx38*tx551*tx87; /* rule 651 */ + tx554 = tx552 + tx553; /* rule 652 */ + tx555 = -2.*tx285*tx38*tx381*tx65; /* rule 653 */ + tx556 = -2.*tx285*tx554*tx908; /* rule 654 */ + tx557 = power2(tx108); /* rule 655 */ + tx558 = tx384 + tx385 + tx387 + tx388 + tx555 + tx556; /* rule 656 */ + tx559 = DeDPhi*tx558; /* rule 657 */ + tx560 = -(tx139*tx142*tx557*V); /* rule 658 */ + dhy3y3 = tx559 + tx560; /* rule 659 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 1, dhy3y3); - tx1467 = -2.*tx1353; /* rule 660 */ - tx1468 = -tx1353; /* rule 661 */ - tx1469 = -tx1356; /* rule 662 */ - tx1470 = -2.*tx1360; /* rule 663 */ - tx1471 = -tx1372; /* rule 664 */ - tx1472 = -tx1373; /* rule 665 */ - tx1473 = -tx1374; /* rule 666 */ - tx1474 = -tx1375; /* rule 667 */ - tx1475 = tx1141*tx957; /* rule 668 */ - tx1476 = tx1240*tx957; /* rule 669 */ - tx1477 = tx938*x3; /* rule 670 */ - tx1478 = tx940*x3; /* rule 671 */ - tx1479 = 2.*tx1478; /* rule 672 */ - tx1480 = tx937*y2; /* rule 673 */ - tx1481 = tx943*y2; /* rule 674 */ - tx1482 = 2.*tx1481; /* rule 675 */ - tx1483 = tx920*y4; /* rule 676 */ - tx1484 = tx942*y4; /* rule 677 */ - tx1485 = tx943*y4; /* rule 678 */ - tx1486 = tx1141*z2; /* rule 679 */ - tx1487 = tx1240*z2; /* rule 680 */ - tx1488 = x2*x4*z2; /* rule 681 */ - tx1489 = y3*y4*z3; /* rule 682 */ - tx1490 = x3*x4*z4; /* rule 683 */ - tx1491 = tx1479; /* rule 684 */ - tx1492 = tx1482; /* rule 685 */ - tx1493 = tx1307 + tx1316 + tx1325 + tx1326 + tx1350 + tx1365 + tx1467 + tx1469 + tx1470 + tx1472 + tx1474 + tx1475 + tx1476 + tx1477 + tx1478 + tx1481 + tx1484 + tx1485 + tx1486 + tx1487 + tx1489 + tx1490; /* rule 686 */ - tx1494 = tx1307 + tx1310 + tx1316 + tx1321 + tx1325 + tx1326 + tx1330 + tx1331 + tx1355 + tx1364 + tx1468 + tx1471 + tx1472 + tx1473 + tx1474 + tx1477 + tx1480 + tx1483 + tx1488 + tx1489 + tx1491 + tx1492; /* rule 687 */ - tx1495 = tx1493*tx1813*tx944; /* rule 688 */ - tx1496 = tx1494*tx944*tx993; /* rule 689 */ - tx1497 = tx1495 + tx1496; /* rule 690 */ - tx1498 = -2.*tx1191*tx1381*tx944*tx971; /* rule 691 */ - tx1499 = -2.*tx1191*tx1497*tx1815; /* rule 692 */ - tx1500 = power2(tx1018); /* rule 693 */ - tx1501 = tx1384 + tx1385 + tx1387 + tx1388 + tx1498 + tx1499; /* rule 694 */ - tx1502 = DeDPhi*tx1501; /* rule 695 */ - tx1503 = -(tx1045*tx1048*tx1500*V); /* rule 696 */ - dhz3z3 = tx1502 + tx1503; /* rule 697 */ + tx561 = -2.*tx447; /* rule 661 */ + tx562 = -tx447; /* rule 662 */ + tx563 = -tx450; /* rule 663 */ + tx564 = -2.*tx454; /* rule 664 */ + tx565 = -tx466; /* rule 665 */ + tx566 = -tx467; /* rule 666 */ + tx567 = -tx468; /* rule 667 */ + tx568 = -tx469; /* rule 668 */ + tx569 = tx235*tx51; /* rule 669 */ + tx570 = tx334*tx51; /* rule 670 */ + tx571 = tx32*x3; /* rule 671 */ + tx572 = tx34*x3; /* rule 672 */ + tx573 = 2.*tx572; /* rule 673 */ + tx574 = tx31*y2; /* rule 674 */ + tx575 = tx37*y2; /* rule 675 */ + tx576 = 2.*tx575; /* rule 676 */ + tx577 = tx14*y4; /* rule 677 */ + tx578 = tx36*y4; /* rule 678 */ + tx579 = tx37*y4; /* rule 679 */ + tx580 = tx235*z2; /* rule 680 */ + tx581 = tx334*z2; /* rule 681 */ + tx582 = x2*x4*z2; /* rule 682 */ + tx583 = y3*y4*z3; /* rule 683 */ + tx584 = x3*x4*z4; /* rule 684 */ + tx585 = tx573; /* rule 685 */ + tx586 = tx576; /* rule 686 */ + tx587 = tx400 + tx409 + tx419 + tx420 + tx444 + tx459 + tx561 + tx563 + tx564 + tx566 + tx568 + tx569 + tx570 + tx571 + tx572 + tx575 + tx578 + tx579 + tx580 + tx581 + tx583 + tx584; /* rule 687 */ + tx588 = tx400 + tx404 + tx409 + tx415 + tx419 + tx420 + tx424 + tx425 + tx449 + tx458 + tx562 + tx565 + tx566 + tx567 + tx568 + tx571 + tx574 + tx577 + tx582 + tx583 + tx585 + tx586; /* rule 688 */ + tx589 = tx40*tx587*tx907; /* rule 689 */ + tx590 = tx40*tx588*tx87; /* rule 690 */ + tx591 = tx589 + tx590; /* rule 691 */ + tx592 = -2.*tx285*tx40*tx475*tx65; /* rule 692 */ + tx593 = -2.*tx285*tx591*tx908; /* rule 693 */ + tx594 = power2(tx112); /* rule 694 */ + tx595 = tx478 + tx479 + tx481 + tx482 + tx592 + tx593; /* rule 695 */ + tx596 = DeDPhi*tx595; /* rule 696 */ + tx597 = -(tx139*tx142*tx594*V); /* rule 697 */ + dhz3z3 = tx596 + tx597; /* rule 698 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I3, 2, dhz3z3); - tx1504 = DeDPhi*tx1424; /* rule 699 */ - tx1505 = -(tx1045*tx1048*tx1191*tx1813*tx949*V); /* rule 700 */ - dhx4x4 = tx1504 + tx1505; /* rule 701 */ + tx598 = DeDPhi*tx518; /* rule 700 */ + tx599 = -(tx139*tx142*tx285*tx42*tx907*V); /* rule 701 */ + dhx4x4 = tx598 + tx599; /* rule 702 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 0, dhx4x4); - tx1506 = DeDPhi*tx1461; /* rule 703 */ - tx1507 = -(tx1045*tx1048*tx1191*tx1813*tx948*V); /* rule 704 */ - dhy4y4 = tx1506 + tx1507; /* rule 705 */ + tx600 = DeDPhi*tx555; /* rule 704 */ + tx601 = -(tx139*tx142*tx285*tx41*tx907*V); /* rule 705 */ + dhy4y4 = tx600 + tx601; /* rule 706 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I4, 1, I4, 1, dhy4y4); - tx1508 = DeDPhi*tx1498; /* rule 707 */ - tx1509 = -(tx1045*tx1048*tx1191*tx1813*tx947*V); /* rule 708 */ - dhz4z4 = tx1508 + tx1509; /* rule 709 */ + tx602 = DeDPhi*tx592; /* rule 708 */ + tx603 = -(tx139*tx142*tx285*tx43*tx907*V); /* rule 709 */ + dhz4z4 = tx602 + tx603; /* rule 710 */ DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(I4, 2, I4, 2, dhz4z4); #ifdef DIHEDRAL_CALC_OFF_DIAGONAL_HESSIAN //[ if (calcOffDiagonalHessian) { - tx1510 = tx1046*tx926; /* rule 713 */ - tx1511 = tx1075*tx927; /* rule 714 */ - tx1512 = tx1510 + tx1511; /* rule 715 */ - tx1513 = DeDPhi*tx1047*tx1512*tx971; /* rule 716 */ - tx1514 = -(tx1045*tx1047*tx1048*tx1813*tx926*tx927*V); /* rule 717 */ - ohx1y1 = tx1513 + tx1514; /* rule 718 */ + tx604 = tx140*tx20; /* rule 714 */ + tx605 = tx169*tx21; /* rule 715 */ + tx606 = tx604 + tx605; /* rule 716 */ + tx607 = DeDPhi*tx141*tx606*tx65; /* rule 717 */ + tx608 = -(tx139*tx141*tx142*tx20*tx21*tx907*V); /* rule 718 */ + ohx1y1 = tx607 + tx608; /* rule 719 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tx1515 = tx1046*tx925; /* rule 720 */ - tx1516 = tx1100*tx927; /* rule 721 */ - tx1517 = tx1515 + tx1516; /* rule 722 */ - tx1518 = DeDPhi*tx1047*tx1517*tx971; /* rule 723 */ - tx1519 = -(tx1045*tx1047*tx1048*tx1813*tx925*tx927*V); /* rule 724 */ - ohx1z1 = tx1518 + tx1519; /* rule 725 */ + tx609 = tx140*tx19; /* rule 721 */ + tx610 = tx194*tx21; /* rule 722 */ + tx611 = tx609 + tx610; /* rule 723 */ + tx612 = DeDPhi*tx141*tx611*tx65; /* rule 724 */ + tx613 = -(tx139*tx141*tx142*tx19*tx21*tx907*V); /* rule 725 */ + ohx1z1 = tx612 + tx613; /* rule 726 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx1520 = -2.*tx1046*tx1047*tx927*tx971; /* rule 727 */ - tx1521 = tx1047*tx1187*tx1815; /* rule 728 */ - tx1522 = tx1520 + tx1521; /* rule 729 */ - tx1523 = DeDPhi*tx1522; /* rule 730 */ - tx1524 = tx1045*tx1048*tx995*tx998*V; /* rule 731 */ - ohx1x2 = tx1523 + tx1524; /* rule 732 */ + tx614 = -2.*tx140*tx141*tx21*tx65; /* rule 728 */ + tx615 = tx141*tx281*tx908; /* rule 729 */ + tx616 = tx614 + tx615; /* rule 730 */ + tx617 = DeDPhi*tx616; /* rule 731 */ + tx618 = tx139*tx142*tx89*tx92*V; /* rule 732 */ + ohx1x2 = tx617 + tx618; /* rule 733 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tx1525 = tx1139*tx1813*tx926; /* rule 734 */ - tx1526 = tx1238*tx927*tx994; /* rule 735 */ - tx1527 = tx1525 + tx1526; /* rule 736 */ - tx1528 = -(tx1047*tx1512*tx971); /* rule 737 */ - tx1529 = tx1047*tx1527*tx1815; /* rule 738 */ - tx1530 = tx1528 + tx1529; /* rule 739 */ - tx1531 = DeDPhi*tx1530; /* rule 740 */ - tx1532 = tx1002*tx1045*tx1048*tx995*V; /* rule 741 */ - ohx1y2 = tx1531 + tx1532; /* rule 742 */ + tx619 = tx20*tx233*tx907; /* rule 735 */ + tx620 = tx21*tx332*tx88; /* rule 736 */ + tx621 = tx619 + tx620; /* rule 737 */ + tx622 = -(tx141*tx606*tx65); /* rule 738 */ + tx623 = tx141*tx621*tx908; /* rule 739 */ + tx624 = tx622 + tx623; /* rule 740 */ + tx625 = DeDPhi*tx624; /* rule 741 */ + tx626 = tx139*tx142*tx89*tx96*V; /* rule 742 */ + ohx1y2 = tx625 + tx626; /* rule 743 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - tx1533 = tx1139*tx1813*tx925; /* rule 744 */ - tx1534 = tx1334*tx927*tx994; /* rule 745 */ - tx1535 = tx1533 + tx1534; /* rule 746 */ - tx1536 = -(tx1047*tx1517*tx971); /* rule 747 */ - tx1537 = tx1047*tx1535*tx1815; /* rule 748 */ - tx1538 = tx1536 + tx1537; /* rule 749 */ - tx1539 = DeDPhi*tx1538; /* rule 750 */ - tx1540 = tx1006*tx1045*tx1048*tx995*V; /* rule 751 */ - ohx1z2 = tx1539 + tx1540; /* rule 752 */ + tx627 = tx19*tx233*tx907; /* rule 745 */ + tx628 = tx21*tx428*tx88; /* rule 746 */ + tx629 = tx627 + tx628; /* rule 747 */ + tx630 = -(tx141*tx611*tx65); /* rule 748 */ + tx631 = tx141*tx629*tx908; /* rule 749 */ + tx632 = tx630 + tx631; /* rule 750 */ + tx633 = DeDPhi*tx632; /* rule 751 */ + tx634 = tx100*tx139*tx142*tx89*V; /* rule 752 */ + ohx1z2 = tx633 + tx634; /* rule 753 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - tx1541 = -(DeDPhi*tx1521); /* rule 754 */ - tx1542 = tx1010*tx1045*tx1048*tx995*V; /* rule 755 */ - ohx1x3 = tx1541 + tx1542; /* rule 756 */ + tx635 = -(DeDPhi*tx615); /* rule 755 */ + tx636 = tx104*tx139*tx142*tx89*V; /* rule 756 */ + ohx1x3 = tx635 + tx636; /* rule 757 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 0, ohx1x3); - tx1543 = -(DeDPhi*tx1529); /* rule 758 */ - tx1544 = tx1014*tx1045*tx1048*tx995*V; /* rule 759 */ - ohx1y3 = tx1543 + tx1544; /* rule 760 */ + tx637 = -(DeDPhi*tx623); /* rule 759 */ + tx638 = tx108*tx139*tx142*tx89*V; /* rule 760 */ + ohx1y3 = tx637 + tx638; /* rule 761 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 1, ohx1y3); - tx1545 = -(DeDPhi*tx1537); /* rule 762 */ - tx1546 = tx1018*tx1045*tx1048*tx995*V; /* rule 763 */ - ohx1z3 = tx1545 + tx1546; /* rule 764 */ + tx639 = -(DeDPhi*tx631); /* rule 763 */ + tx640 = tx112*tx139*tx142*tx89*V; /* rule 764 */ + ohx1z3 = tx639 + tx640; /* rule 765 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 2, ohx1z3); - ohx1x4 = tx1045*tx1048*tx1813*tx953*tx978*tx991*V; /* rule 766 */ + ohx1x4 = tx139*tx142*tx46*tx72*tx85*tx907*V; /* rule 767 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 0, ohx1x4); - ohx1y4 = tx1045*tx1048*tx1813*tx927*tx945*tx978*tx991*V; /* rule 768 */ + ohx1y4 = tx139*tx142*tx21*tx38*tx72*tx85*tx907*V; /* rule 769 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 1, ohx1y4); - ohx1z4 = tx1045*tx1048*tx1813*tx927*tx944*tx978*tx991*V; /* rule 770 */ + ohx1z4 = tx139*tx142*tx21*tx40*tx72*tx85*tx907*V; /* rule 771 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 2, ohx1z4); - tx1547 = tx1075*tx925; /* rule 772 */ - tx1548 = tx1100*tx926; /* rule 773 */ - tx1549 = tx1547 + tx1548; /* rule 774 */ - tx1550 = DeDPhi*tx1047*tx1549*tx971; /* rule 775 */ - tx1551 = -(tx1045*tx1047*tx1048*tx1813*tx925*tx926*V); /* rule 776 */ - ohy1z1 = tx1550 + tx1551; /* rule 777 */ + tx641 = tx169*tx19; /* rule 773 */ + tx642 = tx194*tx20; /* rule 774 */ + tx643 = tx641 + tx642; /* rule 775 */ + tx644 = DeDPhi*tx141*tx643*tx65; /* rule 776 */ + tx645 = -(tx139*tx141*tx142*tx19*tx20*tx907*V); /* rule 777 */ + ohy1z1 = tx644 + tx645; /* rule 778 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - tx1552 = tx1239*tx1813*tx927; /* rule 779 */ - tx1553 = tx1140*tx926*tx994; /* rule 780 */ - tx1554 = tx1552 + tx1553; /* rule 781 */ - tx1555 = tx1047*tx1554*tx1815; /* rule 782 */ - tx1556 = tx1528 + tx1555; /* rule 783 */ - tx1557 = DeDPhi*tx1556; /* rule 784 */ - tx1558 = tx1045*tx1048*tx998*tx999*V; /* rule 785 */ - ohy1x2 = tx1557 + tx1558; /* rule 786 */ + tx646 = tx21*tx333*tx907; /* rule 780 */ + tx647 = tx20*tx234*tx88; /* rule 781 */ + tx648 = tx646 + tx647; /* rule 782 */ + tx649 = tx141*tx648*tx908; /* rule 783 */ + tx650 = tx622 + tx649; /* rule 784 */ + tx651 = DeDPhi*tx650; /* rule 785 */ + tx652 = tx139*tx142*tx92*tx93*V; /* rule 786 */ + ohy1x2 = tx651 + tx652; /* rule 787 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx1559 = -2.*tx1047*tx1075*tx926*tx971; /* rule 788 */ - tx1560 = tx1047*tx1285*tx1815; /* rule 789 */ - tx1561 = tx1559 + tx1560; /* rule 790 */ - tx1562 = DeDPhi*tx1561; /* rule 791 */ - tx1563 = tx1002*tx1045*tx1048*tx999*V; /* rule 792 */ - ohy1y2 = tx1562 + tx1563; /* rule 793 */ + tx653 = -2.*tx141*tx169*tx20*tx65; /* rule 789 */ + tx654 = tx141*tx379*tx908; /* rule 790 */ + tx655 = tx653 + tx654; /* rule 791 */ + tx656 = DeDPhi*tx655; /* rule 792 */ + tx657 = tx139*tx142*tx93*tx96*V; /* rule 793 */ + ohy1y2 = tx656 + tx657; /* rule 794 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - tx1564 = tx1239*tx1813*tx925; /* rule 795 */ - tx1565 = tx1334*tx926*tx994; /* rule 796 */ - tx1566 = tx1564 + tx1565; /* rule 797 */ - tx1567 = -(tx1047*tx1549*tx971); /* rule 798 */ - tx1568 = tx1047*tx1566*tx1815; /* rule 799 */ - tx1569 = tx1567 + tx1568; /* rule 800 */ - tx1570 = DeDPhi*tx1569; /* rule 801 */ - tx1571 = tx1006*tx1045*tx1048*tx999*V; /* rule 802 */ - ohy1z2 = tx1570 + tx1571; /* rule 803 */ + tx658 = tx19*tx333*tx907; /* rule 796 */ + tx659 = tx20*tx428*tx88; /* rule 797 */ + tx660 = tx658 + tx659; /* rule 798 */ + tx661 = -(tx141*tx643*tx65); /* rule 799 */ + tx662 = tx141*tx660*tx908; /* rule 800 */ + tx663 = tx661 + tx662; /* rule 801 */ + tx664 = DeDPhi*tx663; /* rule 802 */ + tx665 = tx100*tx139*tx142*tx93*V; /* rule 803 */ + ohy1z2 = tx664 + tx665; /* rule 804 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - tx1572 = -(DeDPhi*tx1555); /* rule 805 */ - tx1573 = tx1010*tx1045*tx1048*tx999*V; /* rule 806 */ - ohy1x3 = tx1572 + tx1573; /* rule 807 */ + tx666 = -(DeDPhi*tx649); /* rule 806 */ + tx667 = tx104*tx139*tx142*tx93*V; /* rule 807 */ + ohy1x3 = tx666 + tx667; /* rule 808 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 0, ohy1x3); - tx1574 = -(DeDPhi*tx1560); /* rule 809 */ - tx1575 = tx1014*tx1045*tx1048*tx999*V; /* rule 810 */ - ohy1y3 = tx1574 + tx1575; /* rule 811 */ + tx668 = -(DeDPhi*tx654); /* rule 810 */ + tx669 = tx108*tx139*tx142*tx93*V; /* rule 811 */ + ohy1y3 = tx668 + tx669; /* rule 812 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 1, ohy1y3); - tx1576 = -(DeDPhi*tx1568); /* rule 813 */ - tx1577 = tx1018*tx1045*tx1048*tx999*V; /* rule 814 */ - ohy1z3 = tx1576 + tx1577; /* rule 815 */ + tx670 = -(DeDPhi*tx662); /* rule 814 */ + tx671 = tx112*tx139*tx142*tx93*V; /* rule 815 */ + ohy1z3 = tx670 + tx671; /* rule 816 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 2, ohy1z3); - ohy1x4 = tx1045*tx1048*tx1813*tx926*tx946*tx978*tx991*V; /* rule 817 */ + ohy1x4 = tx139*tx142*tx20*tx39*tx72*tx85*tx907*V; /* rule 818 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 0, ohy1x4); - ohy1y4 = tx1045*tx1048*tx1813*tx952*tx978*tx991*V; /* rule 819 */ + ohy1y4 = tx139*tx142*tx45*tx72*tx85*tx907*V; /* rule 820 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 1, ohy1y4); - ohy1z4 = tx1045*tx1048*tx1813*tx926*tx944*tx978*tx991*V; /* rule 821 */ + ohy1z4 = tx139*tx142*tx20*tx40*tx72*tx85*tx907*V; /* rule 822 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 2, ohy1z4); - tx1578 = tx1333*tx1813*tx927; /* rule 823 */ - tx1579 = tx1140*tx925*tx994; /* rule 824 */ - tx1580 = tx1578 + tx1579; /* rule 825 */ - tx1581 = tx1047*tx1580*tx1815; /* rule 826 */ - tx1582 = tx1536 + tx1581; /* rule 827 */ - tx1583 = DeDPhi*tx1582; /* rule 828 */ - tx1584 = tx1003*tx1045*tx1048*tx998*V; /* rule 829 */ - ohz1x2 = tx1583 + tx1584; /* rule 830 */ + tx672 = tx21*tx427*tx907; /* rule 824 */ + tx673 = tx19*tx234*tx88; /* rule 825 */ + tx674 = tx672 + tx673; /* rule 826 */ + tx675 = tx141*tx674*tx908; /* rule 827 */ + tx676 = tx630 + tx675; /* rule 828 */ + tx677 = DeDPhi*tx676; /* rule 829 */ + tx678 = tx139*tx142*tx92*tx97*V; /* rule 830 */ + ohz1x2 = tx677 + tx678; /* rule 831 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - tx1585 = tx1333*tx1813*tx926; /* rule 832 */ - tx1586 = tx1238*tx925*tx994; /* rule 833 */ - tx1587 = tx1585 + tx1586; /* rule 834 */ - tx1588 = tx1047*tx1587*tx1815; /* rule 835 */ - tx1589 = tx1567 + tx1588; /* rule 836 */ - tx1590 = DeDPhi*tx1589; /* rule 837 */ - tx1591 = tx1002*tx1003*tx1045*tx1048*V; /* rule 838 */ - ohz1y2 = tx1590 + tx1591; /* rule 839 */ + tx679 = tx20*tx427*tx907; /* rule 833 */ + tx680 = tx19*tx332*tx88; /* rule 834 */ + tx681 = tx679 + tx680; /* rule 835 */ + tx682 = tx141*tx681*tx908; /* rule 836 */ + tx683 = tx661 + tx682; /* rule 837 */ + tx684 = DeDPhi*tx683; /* rule 838 */ + tx685 = tx139*tx142*tx96*tx97*V; /* rule 839 */ + ohz1y2 = tx684 + tx685; /* rule 840 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx1592 = -2.*tx1047*tx1100*tx925*tx971; /* rule 841 */ - tx1593 = tx1047*tx1379*tx1815; /* rule 842 */ - tx1594 = tx1592 + tx1593; /* rule 843 */ - tx1595 = DeDPhi*tx1594; /* rule 844 */ - tx1596 = tx1003*tx1006*tx1045*tx1048*V; /* rule 845 */ - ohz1z2 = tx1595 + tx1596; /* rule 846 */ + tx686 = -2.*tx141*tx19*tx194*tx65; /* rule 842 */ + tx687 = tx141*tx473*tx908; /* rule 843 */ + tx688 = tx686 + tx687; /* rule 844 */ + tx689 = DeDPhi*tx688; /* rule 845 */ + tx690 = tx100*tx139*tx142*tx97*V; /* rule 846 */ + ohz1z2 = tx689 + tx690; /* rule 847 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - tx1597 = -(DeDPhi*tx1581); /* rule 848 */ - tx1598 = tx1003*tx1010*tx1045*tx1048*V; /* rule 849 */ - ohz1x3 = tx1597 + tx1598; /* rule 850 */ + tx691 = -(DeDPhi*tx675); /* rule 849 */ + tx692 = tx104*tx139*tx142*tx97*V; /* rule 850 */ + ohz1x3 = tx691 + tx692; /* rule 851 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 0, ohz1x3); - tx1599 = -(DeDPhi*tx1588); /* rule 852 */ - tx1600 = tx1003*tx1014*tx1045*tx1048*V; /* rule 853 */ - ohz1y3 = tx1599 + tx1600; /* rule 854 */ + tx693 = -(DeDPhi*tx682); /* rule 853 */ + tx694 = tx108*tx139*tx142*tx97*V; /* rule 854 */ + ohz1y3 = tx693 + tx694; /* rule 855 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 1, ohz1y3); - tx1601 = -(DeDPhi*tx1593); /* rule 856 */ - tx1602 = tx1003*tx1018*tx1045*tx1048*V; /* rule 857 */ - ohz1z3 = tx1601 + tx1602; /* rule 858 */ + tx695 = -(DeDPhi*tx687); /* rule 857 */ + tx696 = tx112*tx139*tx142*tx97*V; /* rule 858 */ + ohz1z3 = tx695 + tx696; /* rule 859 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 2, ohz1z3); - ohz1x4 = tx1045*tx1048*tx1813*tx925*tx946*tx978*tx991*V; /* rule 860 */ + ohz1x4 = tx139*tx142*tx19*tx39*tx72*tx85*tx907*V; /* rule 861 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 0, ohz1x4); - ohz1y4 = tx1045*tx1048*tx1813*tx925*tx945*tx978*tx991*V; /* rule 862 */ + ohz1y4 = tx139*tx142*tx19*tx38*tx72*tx85*tx907*V; /* rule 863 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 1, ohz1y4); - ohz1z4 = tx1045*tx1048*tx1813*tx951*tx978*tx991*V; /* rule 864 */ + ohz1z4 = tx139*tx142*tx47*tx72*tx85*tx907*V; /* rule 865 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 2, ohz1z4); - tx1603 = tx1188*tx926; /* rule 866 */ - tx1604 = tx1286*tx927; /* rule 867 */ - tx1605 = tx1189*tx945; /* rule 868 */ - tx1606 = tx1190*tx945; /* rule 869 */ - tx1607 = tx1287*tx946; /* rule 870 */ - tx1608 = tx1288*tx946; /* rule 871 */ - tx1609 = tx1603 + tx1604; /* rule 872 */ - tx1610 = tx1605 + tx1607; /* rule 873 */ - tx1611 = tx1606 + tx1608; /* rule 874 */ - tx1612 = -tx1529; /* rule 875 */ - tx1613 = -tx1555; /* rule 876 */ - tx1614 = tx1047*tx1512*tx971; /* rule 877 */ - tx1615 = 0.5*tx1192*tx1512*tx978; /* rule 878 */ - tx1616 = -0.5*tx1192*tx1610*tx991; /* rule 879 */ - tx1617 = -(tx1191*tx1611*tx1815*tx993); /* rule 880 */ - tx1618 = tx1047*tx1609*tx1815*tx994; /* rule 881 */ - tx1619 = tx1612 + tx1613 + tx1614 + tx1615 + tx1616 + tx1617 + tx1618; /* rule 882 */ - tx1620 = DeDPhi*tx1619; /* rule 883 */ - tx1621 = -(tx1002*tx1045*tx1048*tx998*V); /* rule 884 */ - ohx2y2 = tx1620 + tx1621; /* rule 885 */ + tx697 = tx20*tx282; /* rule 867 */ + tx698 = tx283*tx38; /* rule 868 */ + tx699 = tx284*tx38; /* rule 869 */ + tx700 = tx21*tx380; /* rule 870 */ + tx701 = tx381*tx39; /* rule 871 */ + tx702 = tx382*tx39; /* rule 872 */ + tx703 = tx697 + tx700; /* rule 873 */ + tx704 = tx698 + tx701; /* rule 874 */ + tx705 = tx699 + tx702; /* rule 875 */ + tx706 = -tx623; /* rule 876 */ + tx707 = -tx649; /* rule 877 */ + tx708 = tx141*tx606*tx65; /* rule 878 */ + tx709 = 0.5*tx286*tx606*tx72; /* rule 879 */ + tx710 = -0.5*tx286*tx704*tx85; /* rule 880 */ + tx711 = -(tx285*tx705*tx87*tx908); /* rule 881 */ + tx712 = tx141*tx703*tx88*tx908; /* rule 882 */ + tx713 = tx706 + tx707 + tx708 + tx709 + tx710 + tx711 + tx712; /* rule 883 */ + tx714 = DeDPhi*tx713; /* rule 884 */ + tx715 = -(tx139*tx142*tx92*tx96*V); /* rule 885 */ + ohx2y2 = tx714 + tx715; /* rule 886 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - tx1622 = tx1188*tx925; /* rule 887 */ - tx1623 = tx1380*tx927; /* rule 888 */ - tx1624 = tx1189*tx944; /* rule 889 */ - tx1625 = tx1190*tx944; /* rule 890 */ - tx1626 = tx1381*tx946; /* rule 891 */ - tx1627 = tx1382*tx946; /* rule 892 */ - tx1628 = tx1622 + tx1623; /* rule 893 */ - tx1629 = tx1624 + tx1626; /* rule 894 */ - tx1630 = tx1625 + tx1627; /* rule 895 */ - tx1631 = -tx1537; /* rule 896 */ - tx1632 = -tx1581; /* rule 897 */ - tx1633 = tx1047*tx1517*tx971; /* rule 898 */ - tx1634 = 0.5*tx1192*tx1517*tx978; /* rule 899 */ - tx1635 = -0.5*tx1192*tx1629*tx991; /* rule 900 */ - tx1636 = -(tx1191*tx1630*tx1815*tx993); /* rule 901 */ - tx1637 = tx1047*tx1628*tx1815*tx994; /* rule 902 */ - tx1638 = tx1631 + tx1632 + tx1633 + tx1634 + tx1635 + tx1636 + tx1637; /* rule 903 */ - tx1639 = DeDPhi*tx1638; /* rule 904 */ - tx1640 = -(tx1006*tx1045*tx1048*tx998*V); /* rule 905 */ - ohx2z2 = tx1639 + tx1640; /* rule 906 */ + tx716 = tx19*tx282; /* rule 888 */ + tx717 = tx283*tx40; /* rule 889 */ + tx718 = tx284*tx40; /* rule 890 */ + tx719 = tx21*tx474; /* rule 891 */ + tx720 = tx39*tx475; /* rule 892 */ + tx721 = tx39*tx476; /* rule 893 */ + tx722 = tx716 + tx719; /* rule 894 */ + tx723 = tx717 + tx720; /* rule 895 */ + tx724 = tx718 + tx721; /* rule 896 */ + tx725 = -tx631; /* rule 897 */ + tx726 = tx141*tx611*tx65; /* rule 898 */ + tx727 = -tx675; /* rule 899 */ + tx728 = 0.5*tx286*tx611*tx72; /* rule 900 */ + tx729 = -0.5*tx286*tx723*tx85; /* rule 901 */ + tx730 = -(tx285*tx724*tx87*tx908); /* rule 902 */ + tx731 = tx141*tx722*tx88*tx908; /* rule 903 */ + tx732 = tx725 + tx726 + tx727 + tx728 + tx729 + tx730 + tx731; /* rule 904 */ + tx733 = DeDPhi*tx732; /* rule 905 */ + tx734 = -(tx100*tx139*tx142*tx92*V); /* rule 906 */ + ohx2z2 = tx733 + tx734; /* rule 907 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - tx1641 = -tx1194; /* rule 908 */ - tx1642 = tx1189*tx1192*tx946*tx991; /* rule 909 */ - tx1643 = tx1191*tx1423*tx1815; /* rule 910 */ - tx1644 = 2.*tx1190*tx1191*tx1815*tx946*tx993; /* rule 911 */ - tx1645 = -2.*tx1047*tx1188*tx1815*tx927*tx994; /* rule 912 */ - tx1646 = tx1521 + tx1641 + tx1642 + tx1643 + tx1644 + tx1645; /* rule 913 */ - tx1647 = DeDPhi*tx1646; /* rule 914 */ - tx1648 = -(tx1010*tx1045*tx1048*tx998*V); /* rule 915 */ - ohx2x3 = tx1647 + tx1648; /* rule 916 */ + tx735 = -tx288; /* rule 909 */ + tx736 = tx283*tx286*tx39*tx85; /* rule 910 */ + tx737 = tx285*tx517*tx908; /* rule 911 */ + tx738 = 2.*tx284*tx285*tx39*tx87*tx908; /* rule 912 */ + tx739 = -2.*tx141*tx21*tx282*tx88*tx908; /* rule 913 */ + tx740 = tx615 + tx735 + tx736 + tx737 + tx738 + tx739; /* rule 914 */ + tx741 = DeDPhi*tx740; /* rule 915 */ + tx742 = -(tx104*tx139*tx142*tx92*V); /* rule 916 */ + ohx2x3 = tx741 + tx742; /* rule 917 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 0, ohx2x3); - tx1649 = tx1456*tx1813*tx946; /* rule 918 */ - tx1650 = tx1420*tx945*tx993; /* rule 919 */ - tx1651 = tx1649 + tx1650; /* rule 920 */ - tx1652 = -tx1618; /* rule 921 */ - tx1653 = -0.5*tx1192*tx1512*tx978; /* rule 922 */ - tx1654 = 0.5*tx1192*tx1610*tx991; /* rule 923 */ - tx1655 = tx1191*tx1651*tx1815; /* rule 924 */ - tx1656 = tx1191*tx1611*tx1815*tx993; /* rule 925 */ - tx1657 = tx1529 + tx1652 + tx1653 + tx1654 + tx1655 + tx1656; /* rule 926 */ - tx1658 = DeDPhi*tx1657; /* rule 927 */ - tx1659 = -(tx1014*tx1045*tx1048*tx998*V); /* rule 928 */ - ohx2y3 = tx1658 + tx1659; /* rule 929 */ + tx743 = tx39*tx550*tx907; /* rule 919 */ + tx744 = tx38*tx514*tx87; /* rule 920 */ + tx745 = tx743 + tx744; /* rule 921 */ + tx746 = -tx712; /* rule 922 */ + tx747 = -0.5*tx286*tx606*tx72; /* rule 923 */ + tx748 = 0.5*tx286*tx704*tx85; /* rule 924 */ + tx749 = tx285*tx745*tx908; /* rule 925 */ + tx750 = tx285*tx705*tx87*tx908; /* rule 926 */ + tx751 = tx623 + tx746 + tx747 + tx748 + tx749 + tx750; /* rule 927 */ + tx752 = DeDPhi*tx751; /* rule 928 */ + tx753 = -(tx108*tx139*tx142*tx92*V); /* rule 929 */ + ohx2y3 = tx752 + tx753; /* rule 930 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 1, ohx2y3); - tx1660 = tx1493*tx1813*tx946; /* rule 931 */ - tx1661 = tx1420*tx944*tx993; /* rule 932 */ - tx1662 = tx1660 + tx1661; /* rule 933 */ - tx1663 = -tx1637; /* rule 934 */ - tx1664 = -0.5*tx1192*tx1517*tx978; /* rule 935 */ - tx1665 = 0.5*tx1192*tx1629*tx991; /* rule 936 */ - tx1666 = tx1191*tx1662*tx1815; /* rule 937 */ - tx1667 = tx1191*tx1630*tx1815*tx993; /* rule 938 */ - tx1668 = tx1537 + tx1663 + tx1664 + tx1665 + tx1666 + tx1667; /* rule 939 */ - tx1669 = DeDPhi*tx1668; /* rule 940 */ - tx1670 = -(tx1018*tx1045*tx1048*tx998*V); /* rule 941 */ - ohx2z3 = tx1669 + tx1670; /* rule 942 */ + tx754 = tx39*tx587*tx907; /* rule 932 */ + tx755 = tx40*tx514*tx87; /* rule 933 */ + tx756 = tx754 + tx755; /* rule 934 */ + tx757 = -0.5*tx286*tx611*tx72; /* rule 935 */ + tx758 = -tx731; /* rule 936 */ + tx759 = 0.5*tx286*tx723*tx85; /* rule 937 */ + tx760 = tx285*tx756*tx908; /* rule 938 */ + tx761 = tx285*tx724*tx87*tx908; /* rule 939 */ + tx762 = tx631 + tx757 + tx758 + tx759 + tx760 + tx761; /* rule 940 */ + tx763 = DeDPhi*tx762; /* rule 941 */ + tx764 = -(tx112*tx139*tx142*tx92*V); /* rule 942 */ + ohx2z3 = tx763 + tx764; /* rule 943 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 2, ohx2z3); - tx1671 = -(DeDPhi*tx1643); /* rule 944 */ - tx1672 = tx1007*tx1045*tx1048*tx998*V; /* rule 945 */ - ohx2x4 = tx1671 + tx1672; /* rule 946 */ + tx765 = -(DeDPhi*tx737); /* rule 945 */ + tx766 = tx101*tx139*tx142*tx92*V; /* rule 946 */ + ohx2x4 = tx765 + tx766; /* rule 947 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 0, ohx2x4); - tx1673 = -(DeDPhi*tx1655); /* rule 948 */ - tx1674 = tx1012*tx1045*tx1048*tx998*V; /* rule 949 */ - ohx2y4 = tx1673 + tx1674; /* rule 950 */ + tx767 = -(DeDPhi*tx749); /* rule 949 */ + tx768 = tx105*tx139*tx142*tx92*V; /* rule 950 */ + ohx2y4 = tx767 + tx768; /* rule 951 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 1, ohx2y4); - tx1675 = -(DeDPhi*tx1666); /* rule 952 */ - tx1676 = tx1016*tx1045*tx1048*tx998*V; /* rule 953 */ - ohx2z4 = tx1675 + tx1676; /* rule 954 */ + tx769 = -(DeDPhi*tx760); /* rule 953 */ + tx770 = tx109*tx139*tx142*tx92*V; /* rule 954 */ + ohx2z4 = tx769 + tx770; /* rule 955 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 2, ohx2z4); - tx1677 = tx1286*tx925; /* rule 956 */ - tx1678 = tx1380*tx926; /* rule 957 */ - tx1679 = tx1287*tx944; /* rule 958 */ - tx1680 = tx1288*tx944; /* rule 959 */ - tx1681 = tx1381*tx945; /* rule 960 */ - tx1682 = tx1382*tx945; /* rule 961 */ - tx1683 = tx1677 + tx1678; /* rule 962 */ - tx1684 = tx1679 + tx1681; /* rule 963 */ - tx1685 = tx1680 + tx1682; /* rule 964 */ - tx1686 = -tx1568; /* rule 965 */ - tx1687 = -tx1588; /* rule 966 */ - tx1688 = tx1047*tx1549*tx971; /* rule 967 */ - tx1689 = 0.5*tx1192*tx1549*tx978; /* rule 968 */ - tx1690 = -0.5*tx1192*tx1684*tx991; /* rule 969 */ - tx1691 = -(tx1191*tx1685*tx1815*tx993); /* rule 970 */ - tx1692 = tx1047*tx1683*tx1815*tx994; /* rule 971 */ - tx1693 = tx1686 + tx1687 + tx1688 + tx1689 + tx1690 + tx1691 + tx1692; /* rule 972 */ - tx1694 = DeDPhi*tx1693; /* rule 973 */ - tx1695 = -(tx1002*tx1006*tx1045*tx1048*V); /* rule 974 */ - ohy2z2 = tx1694 + tx1695; /* rule 975 */ + tx771 = tx19*tx380; /* rule 957 */ + tx772 = tx381*tx40; /* rule 958 */ + tx773 = tx382*tx40; /* rule 959 */ + tx774 = tx20*tx474; /* rule 960 */ + tx775 = tx38*tx475; /* rule 961 */ + tx776 = tx38*tx476; /* rule 962 */ + tx777 = tx771 + tx774; /* rule 963 */ + tx778 = tx772 + tx775; /* rule 964 */ + tx779 = tx773 + tx776; /* rule 965 */ + tx780 = tx141*tx643*tx65; /* rule 966 */ + tx781 = -tx662; /* rule 967 */ + tx782 = -tx682; /* rule 968 */ + tx783 = 0.5*tx286*tx643*tx72; /* rule 969 */ + tx784 = -0.5*tx286*tx778*tx85; /* rule 970 */ + tx785 = -(tx285*tx779*tx87*tx908); /* rule 971 */ + tx786 = tx141*tx777*tx88*tx908; /* rule 972 */ + tx787 = tx780 + tx781 + tx782 + tx783 + tx784 + tx785 + tx786; /* rule 973 */ + tx788 = DeDPhi*tx787; /* rule 974 */ + tx789 = -(tx100*tx139*tx142*tx96*V); /* rule 975 */ + ohy2z2 = tx788 + tx789; /* rule 976 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); - tx1696 = tx1419*tx1813*tx945; /* rule 977 */ - tx1697 = tx1457*tx946*tx993; /* rule 978 */ - tx1698 = tx1696 + tx1697; /* rule 979 */ - tx1699 = tx1191*tx1698*tx1815; /* rule 980 */ - tx1700 = tx1555 + tx1652 + tx1653 + tx1654 + tx1656 + tx1699; /* rule 981 */ - tx1701 = DeDPhi*tx1700; /* rule 982 */ - tx1702 = -(tx1002*tx1010*tx1045*tx1048*V); /* rule 983 */ - ohy2x3 = tx1701 + tx1702; /* rule 984 */ + tx790 = tx38*tx513*tx907; /* rule 978 */ + tx791 = tx39*tx551*tx87; /* rule 979 */ + tx792 = tx790 + tx791; /* rule 980 */ + tx793 = tx285*tx792*tx908; /* rule 981 */ + tx794 = tx649 + tx746 + tx747 + tx748 + tx750 + tx793; /* rule 982 */ + tx795 = DeDPhi*tx794; /* rule 983 */ + tx796 = -(tx104*tx139*tx142*tx96*V); /* rule 984 */ + ohy2x3 = tx795 + tx796; /* rule 985 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 0, ohy2x3); - tx1703 = -tx1290; /* rule 986 */ - tx1704 = tx1192*tx1287*tx945*tx991; /* rule 987 */ - tx1705 = tx1191*tx1460*tx1815; /* rule 988 */ - tx1706 = 2.*tx1191*tx1288*tx1815*tx945*tx993; /* rule 989 */ - tx1707 = -2.*tx1047*tx1286*tx1815*tx926*tx994; /* rule 990 */ - tx1708 = tx1560 + tx1703 + tx1704 + tx1705 + tx1706 + tx1707; /* rule 991 */ - tx1709 = DeDPhi*tx1708; /* rule 992 */ - tx1710 = -(tx1002*tx1014*tx1045*tx1048*V); /* rule 993 */ - ohy2y3 = tx1709 + tx1710; /* rule 994 */ + tx797 = -tx384; /* rule 987 */ + tx798 = tx286*tx38*tx381*tx85; /* rule 988 */ + tx799 = tx285*tx554*tx908; /* rule 989 */ + tx800 = 2.*tx285*tx38*tx382*tx87*tx908; /* rule 990 */ + tx801 = -2.*tx141*tx20*tx380*tx88*tx908; /* rule 991 */ + tx802 = tx654 + tx797 + tx798 + tx799 + tx800 + tx801; /* rule 992 */ + tx803 = DeDPhi*tx802; /* rule 993 */ + tx804 = -(tx108*tx139*tx142*tx96*V); /* rule 994 */ + ohy2y3 = tx803 + tx804; /* rule 995 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 1, ohy2y3); - tx1711 = tx1493*tx1813*tx945; /* rule 996 */ - tx1712 = tx1457*tx944*tx993; /* rule 997 */ - tx1713 = tx1711 + tx1712; /* rule 998 */ - tx1714 = -tx1692; /* rule 999 */ - tx1715 = -0.5*tx1192*tx1549*tx978; /* rule 1000 */ - tx1716 = 0.5*tx1192*tx1684*tx991; /* rule 1001 */ - tx1717 = tx1191*tx1713*tx1815; /* rule 1002 */ - tx1718 = tx1191*tx1685*tx1815*tx993; /* rule 1003 */ - tx1719 = tx1568 + tx1714 + tx1715 + tx1716 + tx1717 + tx1718; /* rule 1004 */ - tx1720 = DeDPhi*tx1719; /* rule 1005 */ - tx1721 = -(tx1002*tx1018*tx1045*tx1048*V); /* rule 1006 */ - ohy2z3 = tx1720 + tx1721; /* rule 1007 */ + tx805 = tx38*tx587*tx907; /* rule 997 */ + tx806 = tx40*tx551*tx87; /* rule 998 */ + tx807 = tx805 + tx806; /* rule 999 */ + tx808 = -0.5*tx286*tx643*tx72; /* rule 1000 */ + tx809 = -tx786; /* rule 1001 */ + tx810 = 0.5*tx286*tx778*tx85; /* rule 1002 */ + tx811 = tx285*tx807*tx908; /* rule 1003 */ + tx812 = tx285*tx779*tx87*tx908; /* rule 1004 */ + tx813 = tx662 + tx808 + tx809 + tx810 + tx811 + tx812; /* rule 1005 */ + tx814 = DeDPhi*tx813; /* rule 1006 */ + tx815 = -(tx112*tx139*tx142*tx96*V); /* rule 1007 */ + ohy2z3 = tx814 + tx815; /* rule 1008 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 2, ohy2z3); - tx1722 = -(DeDPhi*tx1699); /* rule 1009 */ - tx1723 = tx1002*tx1007*tx1045*tx1048*V; /* rule 1010 */ - ohy2x4 = tx1722 + tx1723; /* rule 1011 */ + tx816 = -(DeDPhi*tx793); /* rule 1010 */ + tx817 = tx101*tx139*tx142*tx96*V; /* rule 1011 */ + ohy2x4 = tx816 + tx817; /* rule 1012 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 0, ohy2x4); - tx1724 = -(DeDPhi*tx1705); /* rule 1013 */ - tx1725 = tx1002*tx1012*tx1045*tx1048*V; /* rule 1014 */ - ohy2y4 = tx1724 + tx1725; /* rule 1015 */ + tx818 = -(DeDPhi*tx799); /* rule 1014 */ + tx819 = tx105*tx139*tx142*tx96*V; /* rule 1015 */ + ohy2y4 = tx818 + tx819; /* rule 1016 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 1, ohy2y4); - tx1726 = -(DeDPhi*tx1717); /* rule 1017 */ - tx1727 = tx1002*tx1016*tx1045*tx1048*V; /* rule 1018 */ - ohy2z4 = tx1726 + tx1727; /* rule 1019 */ + tx820 = -(DeDPhi*tx811); /* rule 1018 */ + tx821 = tx109*tx139*tx142*tx96*V; /* rule 1019 */ + ohy2z4 = tx820 + tx821; /* rule 1020 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 2, ohy2z4); - tx1728 = tx1419*tx1813*tx944; /* rule 1021 */ - tx1729 = tx1494*tx946*tx993; /* rule 1022 */ - tx1730 = tx1728 + tx1729; /* rule 1023 */ - tx1731 = tx1191*tx1730*tx1815; /* rule 1024 */ - tx1732 = tx1581 + tx1663 + tx1664 + tx1665 + tx1667 + tx1731; /* rule 1025 */ - tx1733 = DeDPhi*tx1732; /* rule 1026 */ - tx1734 = -(tx1006*tx1010*tx1045*tx1048*V); /* rule 1027 */ - ohz2x3 = tx1733 + tx1734; /* rule 1028 */ + tx822 = tx40*tx513*tx907; /* rule 1022 */ + tx823 = tx39*tx588*tx87; /* rule 1023 */ + tx824 = tx822 + tx823; /* rule 1024 */ + tx825 = tx285*tx824*tx908; /* rule 1025 */ + tx826 = tx675 + tx757 + tx758 + tx759 + tx761 + tx825; /* rule 1026 */ + tx827 = DeDPhi*tx826; /* rule 1027 */ + tx828 = -(tx100*tx104*tx139*tx142*V); /* rule 1028 */ + ohz2x3 = tx827 + tx828; /* rule 1029 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 0, ohz2x3); - tx1735 = tx1456*tx1813*tx944; /* rule 1030 */ - tx1736 = tx1494*tx945*tx993; /* rule 1031 */ - tx1737 = tx1735 + tx1736; /* rule 1032 */ - tx1738 = tx1191*tx1737*tx1815; /* rule 1033 */ - tx1739 = tx1588 + tx1714 + tx1715 + tx1716 + tx1718 + tx1738; /* rule 1034 */ - tx1740 = DeDPhi*tx1739; /* rule 1035 */ - tx1741 = -(tx1006*tx1014*tx1045*tx1048*V); /* rule 1036 */ - ohz2y3 = tx1740 + tx1741; /* rule 1037 */ + tx829 = tx40*tx550*tx907; /* rule 1031 */ + tx830 = tx38*tx588*tx87; /* rule 1032 */ + tx831 = tx829 + tx830; /* rule 1033 */ + tx832 = tx285*tx831*tx908; /* rule 1034 */ + tx833 = tx682 + tx808 + tx809 + tx810 + tx812 + tx832; /* rule 1035 */ + tx834 = DeDPhi*tx833; /* rule 1036 */ + tx835 = -(tx100*tx108*tx139*tx142*V); /* rule 1037 */ + ohz2y3 = tx834 + tx835; /* rule 1038 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 1, ohz2y3); - tx1742 = -tx1384; /* rule 1039 */ - tx1743 = tx1192*tx1381*tx944*tx991; /* rule 1040 */ - tx1744 = tx1191*tx1497*tx1815; /* rule 1041 */ - tx1745 = 2.*tx1191*tx1382*tx1815*tx944*tx993; /* rule 1042 */ - tx1746 = -2.*tx1047*tx1380*tx1815*tx925*tx994; /* rule 1043 */ - tx1747 = tx1593 + tx1742 + tx1743 + tx1744 + tx1745 + tx1746; /* rule 1044 */ - tx1748 = DeDPhi*tx1747; /* rule 1045 */ - tx1749 = -(tx1006*tx1018*tx1045*tx1048*V); /* rule 1046 */ - ohz2z3 = tx1748 + tx1749; /* rule 1047 */ + tx836 = -tx478; /* rule 1040 */ + tx837 = tx286*tx40*tx475*tx85; /* rule 1041 */ + tx838 = tx285*tx591*tx908; /* rule 1042 */ + tx839 = 2.*tx285*tx40*tx476*tx87*tx908; /* rule 1043 */ + tx840 = -2.*tx141*tx19*tx474*tx88*tx908; /* rule 1044 */ + tx841 = tx687 + tx836 + tx837 + tx838 + tx839 + tx840; /* rule 1045 */ + tx842 = DeDPhi*tx841; /* rule 1046 */ + tx843 = -(tx100*tx112*tx139*tx142*V); /* rule 1047 */ + ohz2z3 = tx842 + tx843; /* rule 1048 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 2, ohz2z3); - tx1750 = -(DeDPhi*tx1731); /* rule 1049 */ - tx1751 = tx1006*tx1007*tx1045*tx1048*V; /* rule 1050 */ - ohz2x4 = tx1750 + tx1751; /* rule 1051 */ + tx844 = -(DeDPhi*tx825); /* rule 1050 */ + tx845 = tx100*tx101*tx139*tx142*V; /* rule 1051 */ + ohz2x4 = tx844 + tx845; /* rule 1052 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 0, ohz2x4); - tx1752 = -(DeDPhi*tx1738); /* rule 1053 */ - tx1753 = tx1006*tx1012*tx1045*tx1048*V; /* rule 1054 */ - ohz2y4 = tx1752 + tx1753; /* rule 1055 */ + tx846 = -(DeDPhi*tx832); /* rule 1054 */ + tx847 = tx100*tx105*tx139*tx142*V; /* rule 1055 */ + ohz2y4 = tx846 + tx847; /* rule 1056 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 1, ohz2y4); - tx1754 = -(DeDPhi*tx1744); /* rule 1057 */ - tx1755 = tx1006*tx1016*tx1045*tx1048*V; /* rule 1058 */ - ohz2z4 = tx1754 + tx1755; /* rule 1059 */ + tx848 = -(DeDPhi*tx838); /* rule 1058 */ + tx849 = tx100*tx109*tx139*tx142*V; /* rule 1059 */ + ohz2z4 = tx848 + tx849; /* rule 1060 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 2, ohz2z4); - tx1756 = -tx1655; /* rule 1061 */ - tx1757 = -tx1699; /* rule 1062 */ - tx1758 = -(tx1191*tx1610*tx971); /* rule 1063 */ - tx1759 = tx1615 + tx1616 + tx1617 + tx1618 + tx1756 + tx1757 + tx1758; /* rule 1064 */ - tx1760 = DeDPhi*tx1759; /* rule 1065 */ - tx1761 = -(tx1010*tx1014*tx1045*tx1048*V); /* rule 1066 */ - ohx3y3 = tx1760 + tx1761; /* rule 1067 */ + tx850 = -(tx285*tx65*tx704); /* rule 1062 */ + tx851 = -tx749; /* rule 1063 */ + tx852 = -tx793; /* rule 1064 */ + tx853 = tx709 + tx710 + tx711 + tx712 + tx850 + tx851 + tx852; /* rule 1065 */ + tx854 = DeDPhi*tx853; /* rule 1066 */ + tx855 = -(tx104*tx108*tx139*tx142*V); /* rule 1067 */ + ohx3y3 = tx854 + tx855; /* rule 1068 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 1, ohx3y3); - tx1762 = -tx1666; /* rule 1069 */ - tx1763 = -tx1731; /* rule 1070 */ - tx1764 = -(tx1191*tx1629*tx971); /* rule 1071 */ - tx1765 = tx1634 + tx1635 + tx1636 + tx1637 + tx1762 + tx1763 + tx1764; /* rule 1072 */ - tx1766 = DeDPhi*tx1765; /* rule 1073 */ - tx1767 = -(tx1010*tx1018*tx1045*tx1048*V); /* rule 1074 */ - ohx3z3 = tx1766 + tx1767; /* rule 1075 */ + tx856 = -(tx285*tx65*tx723); /* rule 1070 */ + tx857 = -tx760; /* rule 1071 */ + tx858 = -tx825; /* rule 1072 */ + tx859 = tx728 + tx729 + tx730 + tx731 + tx856 + tx857 + tx858; /* rule 1073 */ + tx860 = DeDPhi*tx859; /* rule 1074 */ + tx861 = -(tx104*tx112*tx139*tx142*V); /* rule 1075 */ + ohx3z3 = tx860 + tx861; /* rule 1076 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 2, ohx3z3); - tx1768 = 2.*tx1189*tx1191*tx946*tx971; /* rule 1077 */ - tx1769 = tx1643 + tx1768; /* rule 1078 */ - tx1770 = DeDPhi*tx1769; /* rule 1079 */ - tx1771 = tx1007*tx1010*tx1045*tx1048*V; /* rule 1080 */ - ohx3x4 = tx1770 + tx1771; /* rule 1081 */ + tx862 = 2.*tx283*tx285*tx39*tx65; /* rule 1078 */ + tx863 = tx737 + tx862; /* rule 1079 */ + tx864 = DeDPhi*tx863; /* rule 1080 */ + tx865 = tx101*tx104*tx139*tx142*V; /* rule 1081 */ + ohx3x4 = tx864 + tx865; /* rule 1082 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 0, ohx3x4); - tx1772 = tx1191*tx1610*tx971; /* rule 1083 */ - tx1773 = tx1655 + tx1772; /* rule 1084 */ - tx1774 = DeDPhi*tx1773; /* rule 1085 */ - tx1775 = tx1010*tx1012*tx1045*tx1048*V; /* rule 1086 */ - ohx3y4 = tx1774 + tx1775; /* rule 1087 */ + tx866 = tx285*tx65*tx704; /* rule 1084 */ + tx867 = tx749 + tx866; /* rule 1085 */ + tx868 = DeDPhi*tx867; /* rule 1086 */ + tx869 = tx104*tx105*tx139*tx142*V; /* rule 1087 */ + ohx3y4 = tx868 + tx869; /* rule 1088 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 1, ohx3y4); - tx1776 = tx1191*tx1629*tx971; /* rule 1089 */ - tx1777 = tx1666 + tx1776; /* rule 1090 */ - tx1778 = DeDPhi*tx1777; /* rule 1091 */ - tx1779 = tx1010*tx1016*tx1045*tx1048*V; /* rule 1092 */ - ohx3z4 = tx1778 + tx1779; /* rule 1093 */ + tx870 = tx285*tx65*tx723; /* rule 1090 */ + tx871 = tx760 + tx870; /* rule 1091 */ + tx872 = DeDPhi*tx871; /* rule 1092 */ + tx873 = tx104*tx109*tx139*tx142*V; /* rule 1093 */ + ohx3z4 = tx872 + tx873; /* rule 1094 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 2, ohx3z4); - tx1780 = -tx1717; /* rule 1095 */ - tx1781 = -tx1738; /* rule 1096 */ - tx1782 = -(tx1191*tx1684*tx971); /* rule 1097 */ - tx1783 = tx1689 + tx1690 + tx1691 + tx1692 + tx1780 + tx1781 + tx1782; /* rule 1098 */ - tx1784 = DeDPhi*tx1783; /* rule 1099 */ - tx1785 = -(tx1014*tx1018*tx1045*tx1048*V); /* rule 1100 */ - ohy3z3 = tx1784 + tx1785; /* rule 1101 */ + tx874 = -(tx285*tx65*tx778); /* rule 1096 */ + tx875 = -tx811; /* rule 1097 */ + tx876 = -tx832; /* rule 1098 */ + tx877 = tx783 + tx784 + tx785 + tx786 + tx874 + tx875 + tx876; /* rule 1099 */ + tx878 = DeDPhi*tx877; /* rule 1100 */ + tx879 = -(tx108*tx112*tx139*tx142*V); /* rule 1101 */ + ohy3z3 = tx878 + tx879; /* rule 1102 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 2, ohy3z3); - tx1786 = tx1699 + tx1772; /* rule 1103 */ - tx1787 = DeDPhi*tx1786; /* rule 1104 */ - tx1788 = tx1007*tx1014*tx1045*tx1048*V; /* rule 1105 */ - ohy3x4 = tx1787 + tx1788; /* rule 1106 */ + tx880 = tx793 + tx866; /* rule 1104 */ + tx881 = DeDPhi*tx880; /* rule 1105 */ + tx882 = tx101*tx108*tx139*tx142*V; /* rule 1106 */ + ohy3x4 = tx881 + tx882; /* rule 1107 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 0, ohy3x4); - tx1789 = 2.*tx1191*tx1287*tx945*tx971; /* rule 1108 */ - tx1790 = tx1705 + tx1789; /* rule 1109 */ - tx1791 = DeDPhi*tx1790; /* rule 1110 */ - tx1792 = tx1012*tx1014*tx1045*tx1048*V; /* rule 1111 */ - ohy3y4 = tx1791 + tx1792; /* rule 1112 */ + tx883 = 2.*tx285*tx38*tx381*tx65; /* rule 1109 */ + tx884 = tx799 + tx883; /* rule 1110 */ + tx885 = DeDPhi*tx884; /* rule 1111 */ + tx886 = tx105*tx108*tx139*tx142*V; /* rule 1112 */ + ohy3y4 = tx885 + tx886; /* rule 1113 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 1, ohy3y4); - tx1793 = tx1191*tx1684*tx971; /* rule 1114 */ - tx1794 = tx1717 + tx1793; /* rule 1115 */ - tx1795 = DeDPhi*tx1794; /* rule 1116 */ - tx1796 = tx1014*tx1016*tx1045*tx1048*V; /* rule 1117 */ - ohy3z4 = tx1795 + tx1796; /* rule 1118 */ + tx887 = tx285*tx65*tx778; /* rule 1115 */ + tx888 = tx811 + tx887; /* rule 1116 */ + tx889 = DeDPhi*tx888; /* rule 1117 */ + tx890 = tx108*tx109*tx139*tx142*V; /* rule 1118 */ + ohy3z4 = tx889 + tx890; /* rule 1119 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 2, ohy3z4); - tx1797 = tx1731 + tx1776; /* rule 1120 */ - tx1798 = DeDPhi*tx1797; /* rule 1121 */ - tx1799 = tx1007*tx1018*tx1045*tx1048*V; /* rule 1122 */ - ohz3x4 = tx1798 + tx1799; /* rule 1123 */ + tx891 = tx825 + tx870; /* rule 1121 */ + tx892 = DeDPhi*tx891; /* rule 1122 */ + tx893 = tx101*tx112*tx139*tx142*V; /* rule 1123 */ + ohz3x4 = tx892 + tx893; /* rule 1124 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 0, ohz3x4); - tx1800 = tx1738 + tx1793; /* rule 1125 */ - tx1801 = DeDPhi*tx1800; /* rule 1126 */ - tx1802 = tx1012*tx1018*tx1045*tx1048*V; /* rule 1127 */ - ohz3y4 = tx1801 + tx1802; /* rule 1128 */ + tx894 = tx832 + tx887; /* rule 1126 */ + tx895 = DeDPhi*tx894; /* rule 1127 */ + tx896 = tx105*tx112*tx139*tx142*V; /* rule 1128 */ + ohz3y4 = tx895 + tx896; /* rule 1129 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 1, ohz3y4); - tx1803 = 2.*tx1191*tx1381*tx944*tx971; /* rule 1130 */ - tx1804 = tx1744 + tx1803; /* rule 1131 */ - tx1805 = DeDPhi*tx1804; /* rule 1132 */ - tx1806 = tx1016*tx1018*tx1045*tx1048*V; /* rule 1133 */ - ohz3z4 = tx1805 + tx1806; /* rule 1134 */ + tx897 = 2.*tx285*tx40*tx475*tx65; /* rule 1131 */ + tx898 = tx838 + tx897; /* rule 1132 */ + tx899 = DeDPhi*tx898; /* rule 1133 */ + tx900 = tx109*tx112*tx139*tx142*V; /* rule 1134 */ + ohz3z4 = tx899 + tx900; /* rule 1135 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 2, ohz3z4); - tx1807 = DeDPhi*tx1758; /* rule 1136 */ - tx1808 = -(tx1045*tx1048*tx1191*tx1813*tx945*tx946*V); /* rule 1137 */ - ohx4y4 = tx1807 + tx1808; /* rule 1138 */ + tx901 = DeDPhi*tx850; /* rule 1137 */ + tx902 = -(tx139*tx142*tx285*tx38*tx39*tx907*V); /* rule 1138 */ + ohx4y4 = tx901 + tx902; /* rule 1139 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 1, ohx4y4); - tx1809 = DeDPhi*tx1764; /* rule 1140 */ - tx1810 = -(tx1045*tx1048*tx1191*tx1813*tx944*tx946*V); /* rule 1141 */ - ohx4z4 = tx1809 + tx1810; /* rule 1142 */ + tx903 = DeDPhi*tx856; /* rule 1141 */ + tx904 = -(tx139*tx142*tx285*tx39*tx40*tx907*V); /* rule 1142 */ + ohx4z4 = tx903 + tx904; /* rule 1143 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 2, ohx4z4); - tx1811 = DeDPhi*tx1782; /* rule 1144 */ - tx1812 = -(tx1045*tx1048*tx1191*tx1813*tx944*tx945*V); /* rule 1145 */ - ohy4z4 = tx1811 + tx1812; /* rule 1146 */ + tx905 = DeDPhi*tx874; /* rule 1145 */ + tx906 = -(tx139*tx142*tx285*tx38*tx40*tx907*V); /* rule 1146 */ + ohy4z4 = tx905 + tx906; /* rule 1147 */ DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 1, I4, 2, ohy4z4); } /*calcOffDiagonalHessian*/ #endif // DIHEDRAL_CALC_OFF_DIAGONAL_HESSIAN ] @@ -1151,3 +1153,4 @@ EraseLinearDihedral = (RecLenARecLenB==0.0) ? 0.0 : 1.0; #endif // DIHEDRAL_CALC_DIAGONAL_HESSIAN ] } /*calcForce*/ #endif // DIHEDRAL_CALC_FORCE ] + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_Dihedral_termDeclares.cc b/include/cando/chem/energy_functions/_Dihedral_termDeclares.cc index 7b791f88..e8401bc5 100644 --- a/include/cando/chem/energy_functions/_Dihedral_termDeclares.cc +++ b/include/cando/chem/energy_functions/_Dihedral_termDeclares.cc @@ -112,915 +112,915 @@ DECLARE_FLOAT(ReciprocalLenA); DECLARE_FLOAT(ReciprocalLenB); DECLARE_FLOAT(RecLenARecLenB); DECLARE_FLOAT(SinPhi); -DECLARE_FLOAT(tx1000); -DECLARE_FLOAT(tx1001); -DECLARE_FLOAT(tx1002); -DECLARE_FLOAT(tx1003); -DECLARE_FLOAT(tx1004); -DECLARE_FLOAT(tx1005); -DECLARE_FLOAT(tx1006); -DECLARE_FLOAT(tx1007); -DECLARE_FLOAT(tx1008); -DECLARE_FLOAT(tx1009); -DECLARE_FLOAT(tx1010); -DECLARE_FLOAT(tx1011); -DECLARE_FLOAT(tx1012); -DECLARE_FLOAT(tx1013); -DECLARE_FLOAT(tx1014); -DECLARE_FLOAT(tx1015); -DECLARE_FLOAT(tx1016); -DECLARE_FLOAT(tx1017); -DECLARE_FLOAT(tx1018); -DECLARE_FLOAT(tx1019); -DECLARE_FLOAT(tx1020); -DECLARE_FLOAT(tx1021); -DECLARE_FLOAT(tx1022); -DECLARE_FLOAT(tx1023); -DECLARE_FLOAT(tx1024); -DECLARE_FLOAT(tx1025); -DECLARE_FLOAT(tx1026); -DECLARE_FLOAT(tx1027); -DECLARE_FLOAT(tx1028); -DECLARE_FLOAT(tx1029); -DECLARE_FLOAT(tx1030); -DECLARE_FLOAT(tx1031); -DECLARE_FLOAT(tx1032); -DECLARE_FLOAT(tx1033); -DECLARE_FLOAT(tx1034); -DECLARE_FLOAT(tx1035); -DECLARE_FLOAT(tx1036); -DECLARE_FLOAT(tx1037); -DECLARE_FLOAT(tx1038); -DECLARE_FLOAT(tx1039); -DECLARE_FLOAT(tx1040); -DECLARE_FLOAT(tx1041); -DECLARE_FLOAT(tx1042); -DECLARE_FLOAT(tx1043); -DECLARE_FLOAT(tx1044); -DECLARE_FLOAT(tx1045); -DECLARE_FLOAT(tx1046); -DECLARE_FLOAT(tx1047); -DECLARE_FLOAT(tx1048); -DECLARE_FLOAT(tx1049); -DECLARE_FLOAT(tx1050); -DECLARE_FLOAT(tx1051); -DECLARE_FLOAT(tx1052); -DECLARE_FLOAT(tx1053); -DECLARE_FLOAT(tx1054); -DECLARE_FLOAT(tx1055); -DECLARE_FLOAT(tx1056); -DECLARE_FLOAT(tx1057); -DECLARE_FLOAT(tx1058); -DECLARE_FLOAT(tx1059); -DECLARE_FLOAT(tx1060); -DECLARE_FLOAT(tx1061); -DECLARE_FLOAT(tx1062); -DECLARE_FLOAT(tx1063); -DECLARE_FLOAT(tx1064); -DECLARE_FLOAT(tx1065); -DECLARE_FLOAT(tx1066); -DECLARE_FLOAT(tx1067); -DECLARE_FLOAT(tx1068); -DECLARE_FLOAT(tx1069); -DECLARE_FLOAT(tx1070); -DECLARE_FLOAT(tx1071); -DECLARE_FLOAT(tx1072); -DECLARE_FLOAT(tx1073); -DECLARE_FLOAT(tx1074); -DECLARE_FLOAT(tx1075); -DECLARE_FLOAT(tx1076); -DECLARE_FLOAT(tx1077); -DECLARE_FLOAT(tx1078); -DECLARE_FLOAT(tx1079); -DECLARE_FLOAT(tx1080); -DECLARE_FLOAT(tx1081); -DECLARE_FLOAT(tx1082); -DECLARE_FLOAT(tx1083); -DECLARE_FLOAT(tx1084); -DECLARE_FLOAT(tx1085); -DECLARE_FLOAT(tx1086); -DECLARE_FLOAT(tx1087); -DECLARE_FLOAT(tx1088); -DECLARE_FLOAT(tx1089); -DECLARE_FLOAT(tx1090); -DECLARE_FLOAT(tx1091); -DECLARE_FLOAT(tx1092); -DECLARE_FLOAT(tx1093); -DECLARE_FLOAT(tx1094); -DECLARE_FLOAT(tx1095); -DECLARE_FLOAT(tx1096); -DECLARE_FLOAT(tx1097); -DECLARE_FLOAT(tx1098); -DECLARE_FLOAT(tx1099); -DECLARE_FLOAT(tx1100); -DECLARE_FLOAT(tx1101); -DECLARE_FLOAT(tx1102); -DECLARE_FLOAT(tx1103); -DECLARE_FLOAT(tx1104); -DECLARE_FLOAT(tx1105); -DECLARE_FLOAT(tx1106); -DECLARE_FLOAT(tx1107); -DECLARE_FLOAT(tx1108); -DECLARE_FLOAT(tx1109); -DECLARE_FLOAT(tx1110); -DECLARE_FLOAT(tx1111); -DECLARE_FLOAT(tx1112); -DECLARE_FLOAT(tx1113); -DECLARE_FLOAT(tx1114); -DECLARE_FLOAT(tx1115); -DECLARE_FLOAT(tx1116); -DECLARE_FLOAT(tx1117); -DECLARE_FLOAT(tx1118); -DECLARE_FLOAT(tx1119); -DECLARE_FLOAT(tx1120); -DECLARE_FLOAT(tx1121); -DECLARE_FLOAT(tx1122); -DECLARE_FLOAT(tx1123); -DECLARE_FLOAT(tx1124); -DECLARE_FLOAT(tx1125); -DECLARE_FLOAT(tx1126); -DECLARE_FLOAT(tx1127); -DECLARE_FLOAT(tx1128); -DECLARE_FLOAT(tx1129); -DECLARE_FLOAT(tx1130); -DECLARE_FLOAT(tx1131); -DECLARE_FLOAT(tx1132); -DECLARE_FLOAT(tx1133); -DECLARE_FLOAT(tx1134); -DECLARE_FLOAT(tx1135); -DECLARE_FLOAT(tx1136); -DECLARE_FLOAT(tx1137); -DECLARE_FLOAT(tx1138); -DECLARE_FLOAT(tx1139); -DECLARE_FLOAT(tx1140); -DECLARE_FLOAT(tx1141); -DECLARE_FLOAT(tx1142); -DECLARE_FLOAT(tx1143); -DECLARE_FLOAT(tx1144); -DECLARE_FLOAT(tx1145); -DECLARE_FLOAT(tx1146); -DECLARE_FLOAT(tx1147); -DECLARE_FLOAT(tx1148); -DECLARE_FLOAT(tx1149); -DECLARE_FLOAT(tx1150); -DECLARE_FLOAT(tx1151); -DECLARE_FLOAT(tx1152); -DECLARE_FLOAT(tx1153); -DECLARE_FLOAT(tx1154); -DECLARE_FLOAT(tx1155); -DECLARE_FLOAT(tx1156); -DECLARE_FLOAT(tx1157); -DECLARE_FLOAT(tx1158); -DECLARE_FLOAT(tx1159); -DECLARE_FLOAT(tx1160); -DECLARE_FLOAT(tx1161); -DECLARE_FLOAT(tx1162); -DECLARE_FLOAT(tx1163); -DECLARE_FLOAT(tx1164); -DECLARE_FLOAT(tx1165); -DECLARE_FLOAT(tx1166); -DECLARE_FLOAT(tx1167); -DECLARE_FLOAT(tx1168); -DECLARE_FLOAT(tx1169); -DECLARE_FLOAT(tx1170); -DECLARE_FLOAT(tx1171); -DECLARE_FLOAT(tx1172); -DECLARE_FLOAT(tx1173); -DECLARE_FLOAT(tx1174); -DECLARE_FLOAT(tx1175); -DECLARE_FLOAT(tx1176); -DECLARE_FLOAT(tx1177); -DECLARE_FLOAT(tx1178); -DECLARE_FLOAT(tx1179); -DECLARE_FLOAT(tx1180); -DECLARE_FLOAT(tx1181); -DECLARE_FLOAT(tx1182); -DECLARE_FLOAT(tx1183); -DECLARE_FLOAT(tx1184); -DECLARE_FLOAT(tx1185); -DECLARE_FLOAT(tx1186); -DECLARE_FLOAT(tx1187); -DECLARE_FLOAT(tx1188); -DECLARE_FLOAT(tx1189); -DECLARE_FLOAT(tx1190); -DECLARE_FLOAT(tx1191); -DECLARE_FLOAT(tx1192); -DECLARE_FLOAT(tx1193); -DECLARE_FLOAT(tx1194); -DECLARE_FLOAT(tx1195); -DECLARE_FLOAT(tx1196); -DECLARE_FLOAT(tx1197); -DECLARE_FLOAT(tx1198); -DECLARE_FLOAT(tx1199); -DECLARE_FLOAT(tx1200); -DECLARE_FLOAT(tx1201); -DECLARE_FLOAT(tx1202); -DECLARE_FLOAT(tx1203); -DECLARE_FLOAT(tx1204); -DECLARE_FLOAT(tx1205); -DECLARE_FLOAT(tx1206); -DECLARE_FLOAT(tx1207); -DECLARE_FLOAT(tx1208); -DECLARE_FLOAT(tx1209); -DECLARE_FLOAT(tx1210); -DECLARE_FLOAT(tx1211); -DECLARE_FLOAT(tx1212); -DECLARE_FLOAT(tx1213); -DECLARE_FLOAT(tx1214); -DECLARE_FLOAT(tx1215); -DECLARE_FLOAT(tx1216); -DECLARE_FLOAT(tx1217); -DECLARE_FLOAT(tx1218); -DECLARE_FLOAT(tx1219); -DECLARE_FLOAT(tx1220); -DECLARE_FLOAT(tx1221); -DECLARE_FLOAT(tx1222); -DECLARE_FLOAT(tx1223); -DECLARE_FLOAT(tx1224); -DECLARE_FLOAT(tx1225); -DECLARE_FLOAT(tx1226); -DECLARE_FLOAT(tx1227); -DECLARE_FLOAT(tx1228); -DECLARE_FLOAT(tx1229); -DECLARE_FLOAT(tx1230); -DECLARE_FLOAT(tx1231); -DECLARE_FLOAT(tx1232); -DECLARE_FLOAT(tx1233); -DECLARE_FLOAT(tx1234); -DECLARE_FLOAT(tx1235); -DECLARE_FLOAT(tx1236); -DECLARE_FLOAT(tx1237); -DECLARE_FLOAT(tx1238); -DECLARE_FLOAT(tx1239); -DECLARE_FLOAT(tx1240); -DECLARE_FLOAT(tx1241); -DECLARE_FLOAT(tx1242); -DECLARE_FLOAT(tx1243); -DECLARE_FLOAT(tx1244); -DECLARE_FLOAT(tx1245); -DECLARE_FLOAT(tx1246); -DECLARE_FLOAT(tx1247); -DECLARE_FLOAT(tx1248); -DECLARE_FLOAT(tx1249); -DECLARE_FLOAT(tx1250); -DECLARE_FLOAT(tx1251); -DECLARE_FLOAT(tx1252); -DECLARE_FLOAT(tx1253); -DECLARE_FLOAT(tx1254); -DECLARE_FLOAT(tx1255); -DECLARE_FLOAT(tx1256); -DECLARE_FLOAT(tx1257); -DECLARE_FLOAT(tx1258); -DECLARE_FLOAT(tx1259); -DECLARE_FLOAT(tx1260); -DECLARE_FLOAT(tx1261); -DECLARE_FLOAT(tx1262); -DECLARE_FLOAT(tx1263); -DECLARE_FLOAT(tx1264); -DECLARE_FLOAT(tx1265); -DECLARE_FLOAT(tx1266); -DECLARE_FLOAT(tx1267); -DECLARE_FLOAT(tx1268); -DECLARE_FLOAT(tx1269); -DECLARE_FLOAT(tx1270); -DECLARE_FLOAT(tx1271); -DECLARE_FLOAT(tx1272); -DECLARE_FLOAT(tx1273); -DECLARE_FLOAT(tx1274); -DECLARE_FLOAT(tx1275); -DECLARE_FLOAT(tx1276); -DECLARE_FLOAT(tx1277); -DECLARE_FLOAT(tx1278); -DECLARE_FLOAT(tx1279); -DECLARE_FLOAT(tx1280); -DECLARE_FLOAT(tx1281); -DECLARE_FLOAT(tx1282); -DECLARE_FLOAT(tx1283); -DECLARE_FLOAT(tx1284); -DECLARE_FLOAT(tx1285); -DECLARE_FLOAT(tx1286); -DECLARE_FLOAT(tx1287); -DECLARE_FLOAT(tx1288); -DECLARE_FLOAT(tx1289); -DECLARE_FLOAT(tx1290); -DECLARE_FLOAT(tx1291); -DECLARE_FLOAT(tx1292); -DECLARE_FLOAT(tx1293); -DECLARE_FLOAT(tx1294); -DECLARE_FLOAT(tx1295); -DECLARE_FLOAT(tx1296); -DECLARE_FLOAT(tx1297); -DECLARE_FLOAT(tx1298); -DECLARE_FLOAT(tx1299); -DECLARE_FLOAT(tx1300); -DECLARE_FLOAT(tx1301); -DECLARE_FLOAT(tx1302); -DECLARE_FLOAT(tx1303); -DECLARE_FLOAT(tx1304); -DECLARE_FLOAT(tx1305); -DECLARE_FLOAT(tx1306); -DECLARE_FLOAT(tx1307); -DECLARE_FLOAT(tx1308); -DECLARE_FLOAT(tx1309); -DECLARE_FLOAT(tx1310); -DECLARE_FLOAT(tx1311); -DECLARE_FLOAT(tx1312); -DECLARE_FLOAT(tx1313); -DECLARE_FLOAT(tx1314); -DECLARE_FLOAT(tx1315); -DECLARE_FLOAT(tx1316); -DECLARE_FLOAT(tx1317); -DECLARE_FLOAT(tx1318); -DECLARE_FLOAT(tx1319); -DECLARE_FLOAT(tx1320); -DECLARE_FLOAT(tx1321); -DECLARE_FLOAT(tx1322); -DECLARE_FLOAT(tx1323); -DECLARE_FLOAT(tx1324); -DECLARE_FLOAT(tx1325); -DECLARE_FLOAT(tx1326); -DECLARE_FLOAT(tx1327); -DECLARE_FLOAT(tx1328); -DECLARE_FLOAT(tx1329); -DECLARE_FLOAT(tx1330); -DECLARE_FLOAT(tx1331); -DECLARE_FLOAT(tx1332); -DECLARE_FLOAT(tx1333); -DECLARE_FLOAT(tx1334); -DECLARE_FLOAT(tx1335); -DECLARE_FLOAT(tx1336); -DECLARE_FLOAT(tx1337); -DECLARE_FLOAT(tx1338); -DECLARE_FLOAT(tx1339); -DECLARE_FLOAT(tx1340); -DECLARE_FLOAT(tx1341); -DECLARE_FLOAT(tx1342); -DECLARE_FLOAT(tx1343); -DECLARE_FLOAT(tx1344); -DECLARE_FLOAT(tx1345); -DECLARE_FLOAT(tx1346); -DECLARE_FLOAT(tx1347); -DECLARE_FLOAT(tx1348); -DECLARE_FLOAT(tx1349); -DECLARE_FLOAT(tx1350); -DECLARE_FLOAT(tx1351); -DECLARE_FLOAT(tx1352); -DECLARE_FLOAT(tx1353); -DECLARE_FLOAT(tx1354); -DECLARE_FLOAT(tx1355); -DECLARE_FLOAT(tx1356); -DECLARE_FLOAT(tx1357); -DECLARE_FLOAT(tx1358); -DECLARE_FLOAT(tx1359); -DECLARE_FLOAT(tx1360); -DECLARE_FLOAT(tx1361); -DECLARE_FLOAT(tx1362); -DECLARE_FLOAT(tx1363); -DECLARE_FLOAT(tx1364); -DECLARE_FLOAT(tx1365); -DECLARE_FLOAT(tx1366); -DECLARE_FLOAT(tx1367); -DECLARE_FLOAT(tx1368); -DECLARE_FLOAT(tx1369); -DECLARE_FLOAT(tx1370); -DECLARE_FLOAT(tx1371); -DECLARE_FLOAT(tx1372); -DECLARE_FLOAT(tx1373); -DECLARE_FLOAT(tx1374); -DECLARE_FLOAT(tx1375); -DECLARE_FLOAT(tx1376); -DECLARE_FLOAT(tx1377); -DECLARE_FLOAT(tx1378); -DECLARE_FLOAT(tx1379); -DECLARE_FLOAT(tx1380); -DECLARE_FLOAT(tx1381); -DECLARE_FLOAT(tx1382); -DECLARE_FLOAT(tx1383); -DECLARE_FLOAT(tx1384); -DECLARE_FLOAT(tx1385); -DECLARE_FLOAT(tx1386); -DECLARE_FLOAT(tx1387); -DECLARE_FLOAT(tx1388); -DECLARE_FLOAT(tx1389); -DECLARE_FLOAT(tx1390); -DECLARE_FLOAT(tx1391); -DECLARE_FLOAT(tx1392); -DECLARE_FLOAT(tx1393); -DECLARE_FLOAT(tx1394); -DECLARE_FLOAT(tx1395); -DECLARE_FLOAT(tx1396); -DECLARE_FLOAT(tx1397); -DECLARE_FLOAT(tx1398); -DECLARE_FLOAT(tx1399); -DECLARE_FLOAT(tx1400); -DECLARE_FLOAT(tx1401); -DECLARE_FLOAT(tx1402); -DECLARE_FLOAT(tx1403); -DECLARE_FLOAT(tx1404); -DECLARE_FLOAT(tx1405); -DECLARE_FLOAT(tx1406); -DECLARE_FLOAT(tx1407); -DECLARE_FLOAT(tx1408); -DECLARE_FLOAT(tx1409); -DECLARE_FLOAT(tx1410); -DECLARE_FLOAT(tx1411); -DECLARE_FLOAT(tx1412); -DECLARE_FLOAT(tx1413); -DECLARE_FLOAT(tx1414); -DECLARE_FLOAT(tx1415); -DECLARE_FLOAT(tx1416); -DECLARE_FLOAT(tx1417); -DECLARE_FLOAT(tx1418); -DECLARE_FLOAT(tx1419); -DECLARE_FLOAT(tx1420); -DECLARE_FLOAT(tx1421); -DECLARE_FLOAT(tx1422); -DECLARE_FLOAT(tx1423); -DECLARE_FLOAT(tx1424); -DECLARE_FLOAT(tx1425); -DECLARE_FLOAT(tx1426); -DECLARE_FLOAT(tx1427); -DECLARE_FLOAT(tx1428); -DECLARE_FLOAT(tx1429); -DECLARE_FLOAT(tx1430); -DECLARE_FLOAT(tx1431); -DECLARE_FLOAT(tx1432); -DECLARE_FLOAT(tx1433); -DECLARE_FLOAT(tx1434); -DECLARE_FLOAT(tx1435); -DECLARE_FLOAT(tx1436); -DECLARE_FLOAT(tx1437); -DECLARE_FLOAT(tx1438); -DECLARE_FLOAT(tx1439); -DECLARE_FLOAT(tx1440); -DECLARE_FLOAT(tx1441); -DECLARE_FLOAT(tx1442); -DECLARE_FLOAT(tx1443); -DECLARE_FLOAT(tx1444); -DECLARE_FLOAT(tx1445); -DECLARE_FLOAT(tx1446); -DECLARE_FLOAT(tx1447); -DECLARE_FLOAT(tx1448); -DECLARE_FLOAT(tx1449); -DECLARE_FLOAT(tx1450); -DECLARE_FLOAT(tx1451); -DECLARE_FLOAT(tx1452); -DECLARE_FLOAT(tx1453); -DECLARE_FLOAT(tx1454); -DECLARE_FLOAT(tx1455); -DECLARE_FLOAT(tx1456); -DECLARE_FLOAT(tx1457); -DECLARE_FLOAT(tx1458); -DECLARE_FLOAT(tx1459); -DECLARE_FLOAT(tx1460); -DECLARE_FLOAT(tx1461); -DECLARE_FLOAT(tx1462); -DECLARE_FLOAT(tx1463); -DECLARE_FLOAT(tx1464); -DECLARE_FLOAT(tx1465); -DECLARE_FLOAT(tx1466); -DECLARE_FLOAT(tx1467); -DECLARE_FLOAT(tx1468); -DECLARE_FLOAT(tx1469); -DECLARE_FLOAT(tx1470); -DECLARE_FLOAT(tx1471); -DECLARE_FLOAT(tx1472); -DECLARE_FLOAT(tx1473); -DECLARE_FLOAT(tx1474); -DECLARE_FLOAT(tx1475); -DECLARE_FLOAT(tx1476); -DECLARE_FLOAT(tx1477); -DECLARE_FLOAT(tx1478); -DECLARE_FLOAT(tx1479); -DECLARE_FLOAT(tx1480); -DECLARE_FLOAT(tx1481); -DECLARE_FLOAT(tx1482); -DECLARE_FLOAT(tx1483); -DECLARE_FLOAT(tx1484); -DECLARE_FLOAT(tx1485); -DECLARE_FLOAT(tx1486); -DECLARE_FLOAT(tx1487); -DECLARE_FLOAT(tx1488); -DECLARE_FLOAT(tx1489); -DECLARE_FLOAT(tx1490); -DECLARE_FLOAT(tx1491); -DECLARE_FLOAT(tx1492); -DECLARE_FLOAT(tx1493); -DECLARE_FLOAT(tx1494); -DECLARE_FLOAT(tx1495); -DECLARE_FLOAT(tx1496); -DECLARE_FLOAT(tx1497); -DECLARE_FLOAT(tx1498); -DECLARE_FLOAT(tx1499); -DECLARE_FLOAT(tx1500); -DECLARE_FLOAT(tx1501); -DECLARE_FLOAT(tx1502); -DECLARE_FLOAT(tx1503); -DECLARE_FLOAT(tx1504); -DECLARE_FLOAT(tx1505); -DECLARE_FLOAT(tx1506); -DECLARE_FLOAT(tx1507); -DECLARE_FLOAT(tx1508); -DECLARE_FLOAT(tx1509); -DECLARE_FLOAT(tx1510); -DECLARE_FLOAT(tx1511); -DECLARE_FLOAT(tx1512); -DECLARE_FLOAT(tx1513); -DECLARE_FLOAT(tx1514); -DECLARE_FLOAT(tx1515); -DECLARE_FLOAT(tx1516); -DECLARE_FLOAT(tx1517); -DECLARE_FLOAT(tx1518); -DECLARE_FLOAT(tx1519); -DECLARE_FLOAT(tx1520); -DECLARE_FLOAT(tx1521); -DECLARE_FLOAT(tx1522); -DECLARE_FLOAT(tx1523); -DECLARE_FLOAT(tx1524); -DECLARE_FLOAT(tx1525); -DECLARE_FLOAT(tx1526); -DECLARE_FLOAT(tx1527); -DECLARE_FLOAT(tx1528); -DECLARE_FLOAT(tx1529); -DECLARE_FLOAT(tx1530); -DECLARE_FLOAT(tx1531); -DECLARE_FLOAT(tx1532); -DECLARE_FLOAT(tx1533); -DECLARE_FLOAT(tx1534); -DECLARE_FLOAT(tx1535); -DECLARE_FLOAT(tx1536); -DECLARE_FLOAT(tx1537); -DECLARE_FLOAT(tx1538); -DECLARE_FLOAT(tx1539); -DECLARE_FLOAT(tx1540); -DECLARE_FLOAT(tx1541); -DECLARE_FLOAT(tx1542); -DECLARE_FLOAT(tx1543); -DECLARE_FLOAT(tx1544); -DECLARE_FLOAT(tx1545); -DECLARE_FLOAT(tx1546); -DECLARE_FLOAT(tx1547); -DECLARE_FLOAT(tx1548); -DECLARE_FLOAT(tx1549); -DECLARE_FLOAT(tx1550); -DECLARE_FLOAT(tx1551); -DECLARE_FLOAT(tx1552); -DECLARE_FLOAT(tx1553); -DECLARE_FLOAT(tx1554); -DECLARE_FLOAT(tx1555); -DECLARE_FLOAT(tx1556); -DECLARE_FLOAT(tx1557); -DECLARE_FLOAT(tx1558); -DECLARE_FLOAT(tx1559); -DECLARE_FLOAT(tx1560); -DECLARE_FLOAT(tx1561); -DECLARE_FLOAT(tx1562); -DECLARE_FLOAT(tx1563); -DECLARE_FLOAT(tx1564); -DECLARE_FLOAT(tx1565); -DECLARE_FLOAT(tx1566); -DECLARE_FLOAT(tx1567); -DECLARE_FLOAT(tx1568); -DECLARE_FLOAT(tx1569); -DECLARE_FLOAT(tx1570); -DECLARE_FLOAT(tx1571); -DECLARE_FLOAT(tx1572); -DECLARE_FLOAT(tx1573); -DECLARE_FLOAT(tx1574); -DECLARE_FLOAT(tx1575); -DECLARE_FLOAT(tx1576); -DECLARE_FLOAT(tx1577); -DECLARE_FLOAT(tx1578); -DECLARE_FLOAT(tx1579); -DECLARE_FLOAT(tx1580); -DECLARE_FLOAT(tx1581); -DECLARE_FLOAT(tx1582); -DECLARE_FLOAT(tx1583); -DECLARE_FLOAT(tx1584); -DECLARE_FLOAT(tx1585); -DECLARE_FLOAT(tx1586); -DECLARE_FLOAT(tx1587); -DECLARE_FLOAT(tx1588); -DECLARE_FLOAT(tx1589); -DECLARE_FLOAT(tx1590); -DECLARE_FLOAT(tx1591); -DECLARE_FLOAT(tx1592); -DECLARE_FLOAT(tx1593); -DECLARE_FLOAT(tx1594); -DECLARE_FLOAT(tx1595); -DECLARE_FLOAT(tx1596); -DECLARE_FLOAT(tx1597); -DECLARE_FLOAT(tx1598); -DECLARE_FLOAT(tx1599); -DECLARE_FLOAT(tx1600); -DECLARE_FLOAT(tx1601); -DECLARE_FLOAT(tx1602); -DECLARE_FLOAT(tx1603); -DECLARE_FLOAT(tx1604); -DECLARE_FLOAT(tx1605); -DECLARE_FLOAT(tx1606); -DECLARE_FLOAT(tx1607); -DECLARE_FLOAT(tx1608); -DECLARE_FLOAT(tx1609); -DECLARE_FLOAT(tx1610); -DECLARE_FLOAT(tx1611); -DECLARE_FLOAT(tx1612); -DECLARE_FLOAT(tx1613); -DECLARE_FLOAT(tx1614); -DECLARE_FLOAT(tx1615); -DECLARE_FLOAT(tx1616); -DECLARE_FLOAT(tx1617); -DECLARE_FLOAT(tx1618); -DECLARE_FLOAT(tx1619); -DECLARE_FLOAT(tx1620); -DECLARE_FLOAT(tx1621); -DECLARE_FLOAT(tx1622); -DECLARE_FLOAT(tx1623); -DECLARE_FLOAT(tx1624); -DECLARE_FLOAT(tx1625); -DECLARE_FLOAT(tx1626); -DECLARE_FLOAT(tx1627); -DECLARE_FLOAT(tx1628); -DECLARE_FLOAT(tx1629); -DECLARE_FLOAT(tx1630); -DECLARE_FLOAT(tx1631); -DECLARE_FLOAT(tx1632); -DECLARE_FLOAT(tx1633); -DECLARE_FLOAT(tx1634); -DECLARE_FLOAT(tx1635); -DECLARE_FLOAT(tx1636); -DECLARE_FLOAT(tx1637); -DECLARE_FLOAT(tx1638); -DECLARE_FLOAT(tx1639); -DECLARE_FLOAT(tx1640); -DECLARE_FLOAT(tx1641); -DECLARE_FLOAT(tx1642); -DECLARE_FLOAT(tx1643); -DECLARE_FLOAT(tx1644); -DECLARE_FLOAT(tx1645); -DECLARE_FLOAT(tx1646); -DECLARE_FLOAT(tx1647); -DECLARE_FLOAT(tx1648); -DECLARE_FLOAT(tx1649); -DECLARE_FLOAT(tx1650); -DECLARE_FLOAT(tx1651); -DECLARE_FLOAT(tx1652); -DECLARE_FLOAT(tx1653); -DECLARE_FLOAT(tx1654); -DECLARE_FLOAT(tx1655); -DECLARE_FLOAT(tx1656); -DECLARE_FLOAT(tx1657); -DECLARE_FLOAT(tx1658); -DECLARE_FLOAT(tx1659); -DECLARE_FLOAT(tx1660); -DECLARE_FLOAT(tx1661); -DECLARE_FLOAT(tx1662); -DECLARE_FLOAT(tx1663); -DECLARE_FLOAT(tx1664); -DECLARE_FLOAT(tx1665); -DECLARE_FLOAT(tx1666); -DECLARE_FLOAT(tx1667); -DECLARE_FLOAT(tx1668); -DECLARE_FLOAT(tx1669); -DECLARE_FLOAT(tx1670); -DECLARE_FLOAT(tx1671); -DECLARE_FLOAT(tx1672); -DECLARE_FLOAT(tx1673); -DECLARE_FLOAT(tx1674); -DECLARE_FLOAT(tx1675); -DECLARE_FLOAT(tx1676); -DECLARE_FLOAT(tx1677); -DECLARE_FLOAT(tx1678); -DECLARE_FLOAT(tx1679); -DECLARE_FLOAT(tx1680); -DECLARE_FLOAT(tx1681); -DECLARE_FLOAT(tx1682); -DECLARE_FLOAT(tx1683); -DECLARE_FLOAT(tx1684); -DECLARE_FLOAT(tx1685); -DECLARE_FLOAT(tx1686); -DECLARE_FLOAT(tx1687); -DECLARE_FLOAT(tx1688); -DECLARE_FLOAT(tx1689); -DECLARE_FLOAT(tx1690); -DECLARE_FLOAT(tx1691); -DECLARE_FLOAT(tx1692); -DECLARE_FLOAT(tx1693); -DECLARE_FLOAT(tx1694); -DECLARE_FLOAT(tx1695); -DECLARE_FLOAT(tx1696); -DECLARE_FLOAT(tx1697); -DECLARE_FLOAT(tx1698); -DECLARE_FLOAT(tx1699); -DECLARE_FLOAT(tx1700); -DECLARE_FLOAT(tx1701); -DECLARE_FLOAT(tx1702); -DECLARE_FLOAT(tx1703); -DECLARE_FLOAT(tx1704); -DECLARE_FLOAT(tx1705); -DECLARE_FLOAT(tx1706); -DECLARE_FLOAT(tx1707); -DECLARE_FLOAT(tx1708); -DECLARE_FLOAT(tx1709); -DECLARE_FLOAT(tx1710); -DECLARE_FLOAT(tx1711); -DECLARE_FLOAT(tx1712); -DECLARE_FLOAT(tx1713); -DECLARE_FLOAT(tx1714); -DECLARE_FLOAT(tx1715); -DECLARE_FLOAT(tx1716); -DECLARE_FLOAT(tx1717); -DECLARE_FLOAT(tx1718); -DECLARE_FLOAT(tx1719); -DECLARE_FLOAT(tx1720); -DECLARE_FLOAT(tx1721); -DECLARE_FLOAT(tx1722); -DECLARE_FLOAT(tx1723); -DECLARE_FLOAT(tx1724); -DECLARE_FLOAT(tx1725); -DECLARE_FLOAT(tx1726); -DECLARE_FLOAT(tx1727); -DECLARE_FLOAT(tx1728); -DECLARE_FLOAT(tx1729); -DECLARE_FLOAT(tx1730); -DECLARE_FLOAT(tx1731); -DECLARE_FLOAT(tx1732); -DECLARE_FLOAT(tx1733); -DECLARE_FLOAT(tx1734); -DECLARE_FLOAT(tx1735); -DECLARE_FLOAT(tx1736); -DECLARE_FLOAT(tx1737); -DECLARE_FLOAT(tx1738); -DECLARE_FLOAT(tx1739); -DECLARE_FLOAT(tx1740); -DECLARE_FLOAT(tx1741); -DECLARE_FLOAT(tx1742); -DECLARE_FLOAT(tx1743); -DECLARE_FLOAT(tx1744); -DECLARE_FLOAT(tx1745); -DECLARE_FLOAT(tx1746); -DECLARE_FLOAT(tx1747); -DECLARE_FLOAT(tx1748); -DECLARE_FLOAT(tx1749); -DECLARE_FLOAT(tx1750); -DECLARE_FLOAT(tx1751); -DECLARE_FLOAT(tx1752); -DECLARE_FLOAT(tx1753); -DECLARE_FLOAT(tx1754); -DECLARE_FLOAT(tx1755); -DECLARE_FLOAT(tx1756); -DECLARE_FLOAT(tx1757); -DECLARE_FLOAT(tx1758); -DECLARE_FLOAT(tx1759); -DECLARE_FLOAT(tx1760); -DECLARE_FLOAT(tx1761); -DECLARE_FLOAT(tx1762); -DECLARE_FLOAT(tx1763); -DECLARE_FLOAT(tx1764); -DECLARE_FLOAT(tx1765); -DECLARE_FLOAT(tx1766); -DECLARE_FLOAT(tx1767); -DECLARE_FLOAT(tx1768); -DECLARE_FLOAT(tx1769); -DECLARE_FLOAT(tx1770); -DECLARE_FLOAT(tx1771); -DECLARE_FLOAT(tx1772); -DECLARE_FLOAT(tx1773); -DECLARE_FLOAT(tx1774); -DECLARE_FLOAT(tx1775); -DECLARE_FLOAT(tx1776); -DECLARE_FLOAT(tx1777); -DECLARE_FLOAT(tx1778); -DECLARE_FLOAT(tx1779); -DECLARE_FLOAT(tx1780); -DECLARE_FLOAT(tx1781); -DECLARE_FLOAT(tx1782); -DECLARE_FLOAT(tx1783); -DECLARE_FLOAT(tx1784); -DECLARE_FLOAT(tx1785); -DECLARE_FLOAT(tx1786); -DECLARE_FLOAT(tx1787); -DECLARE_FLOAT(tx1788); -DECLARE_FLOAT(tx1789); -DECLARE_FLOAT(tx1790); -DECLARE_FLOAT(tx1791); -DECLARE_FLOAT(tx1792); -DECLARE_FLOAT(tx1793); -DECLARE_FLOAT(tx1794); -DECLARE_FLOAT(tx1795); -DECLARE_FLOAT(tx1796); -DECLARE_FLOAT(tx1797); -DECLARE_FLOAT(tx1798); -DECLARE_FLOAT(tx1799); -DECLARE_FLOAT(tx1800); -DECLARE_FLOAT(tx1801); -DECLARE_FLOAT(tx1802); -DECLARE_FLOAT(tx1803); -DECLARE_FLOAT(tx1804); -DECLARE_FLOAT(tx1805); -DECLARE_FLOAT(tx1806); -DECLARE_FLOAT(tx1807); -DECLARE_FLOAT(tx1808); -DECLARE_FLOAT(tx1809); -DECLARE_FLOAT(tx1810); -DECLARE_FLOAT(tx1811); -DECLARE_FLOAT(tx1812); -DECLARE_FLOAT(tx1813); -DECLARE_FLOAT(tx1814); -DECLARE_FLOAT(tx1815); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx100); +DECLARE_FLOAT(tx101); +DECLARE_FLOAT(tx102); +DECLARE_FLOAT(tx103); +DECLARE_FLOAT(tx104); +DECLARE_FLOAT(tx105); +DECLARE_FLOAT(tx106); +DECLARE_FLOAT(tx107); +DECLARE_FLOAT(tx108); +DECLARE_FLOAT(tx109); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx110); +DECLARE_FLOAT(tx111); +DECLARE_FLOAT(tx112); +DECLARE_FLOAT(tx113); +DECLARE_FLOAT(tx114); +DECLARE_FLOAT(tx115); +DECLARE_FLOAT(tx116); +DECLARE_FLOAT(tx117); +DECLARE_FLOAT(tx118); +DECLARE_FLOAT(tx119); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx120); +DECLARE_FLOAT(tx121); +DECLARE_FLOAT(tx122); +DECLARE_FLOAT(tx123); +DECLARE_FLOAT(tx124); +DECLARE_FLOAT(tx125); +DECLARE_FLOAT(tx126); +DECLARE_FLOAT(tx127); +DECLARE_FLOAT(tx128); +DECLARE_FLOAT(tx129); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx130); +DECLARE_FLOAT(tx131); +DECLARE_FLOAT(tx132); +DECLARE_FLOAT(tx133); +DECLARE_FLOAT(tx134); +DECLARE_FLOAT(tx135); +DECLARE_FLOAT(tx136); +DECLARE_FLOAT(tx137); +DECLARE_FLOAT(tx138); +DECLARE_FLOAT(tx139); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx140); +DECLARE_FLOAT(tx141); +DECLARE_FLOAT(tx142); +DECLARE_FLOAT(tx143); +DECLARE_FLOAT(tx144); +DECLARE_FLOAT(tx145); +DECLARE_FLOAT(tx146); +DECLARE_FLOAT(tx147); +DECLARE_FLOAT(tx148); +DECLARE_FLOAT(tx149); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx150); +DECLARE_FLOAT(tx151); +DECLARE_FLOAT(tx152); +DECLARE_FLOAT(tx153); +DECLARE_FLOAT(tx154); +DECLARE_FLOAT(tx155); +DECLARE_FLOAT(tx156); +DECLARE_FLOAT(tx157); +DECLARE_FLOAT(tx158); +DECLARE_FLOAT(tx159); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx160); +DECLARE_FLOAT(tx161); +DECLARE_FLOAT(tx162); +DECLARE_FLOAT(tx163); +DECLARE_FLOAT(tx164); +DECLARE_FLOAT(tx165); +DECLARE_FLOAT(tx166); +DECLARE_FLOAT(tx167); +DECLARE_FLOAT(tx168); +DECLARE_FLOAT(tx169); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx170); +DECLARE_FLOAT(tx171); +DECLARE_FLOAT(tx172); +DECLARE_FLOAT(tx173); +DECLARE_FLOAT(tx174); +DECLARE_FLOAT(tx175); +DECLARE_FLOAT(tx176); +DECLARE_FLOAT(tx177); +DECLARE_FLOAT(tx178); +DECLARE_FLOAT(tx179); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx180); +DECLARE_FLOAT(tx181); +DECLARE_FLOAT(tx182); +DECLARE_FLOAT(tx183); +DECLARE_FLOAT(tx184); +DECLARE_FLOAT(tx185); +DECLARE_FLOAT(tx186); +DECLARE_FLOAT(tx187); +DECLARE_FLOAT(tx188); +DECLARE_FLOAT(tx189); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx190); +DECLARE_FLOAT(tx191); +DECLARE_FLOAT(tx192); +DECLARE_FLOAT(tx193); +DECLARE_FLOAT(tx194); +DECLARE_FLOAT(tx195); +DECLARE_FLOAT(tx196); +DECLARE_FLOAT(tx197); +DECLARE_FLOAT(tx198); +DECLARE_FLOAT(tx199); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx200); +DECLARE_FLOAT(tx201); +DECLARE_FLOAT(tx202); +DECLARE_FLOAT(tx203); +DECLARE_FLOAT(tx204); +DECLARE_FLOAT(tx205); +DECLARE_FLOAT(tx206); +DECLARE_FLOAT(tx207); +DECLARE_FLOAT(tx208); +DECLARE_FLOAT(tx209); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx210); +DECLARE_FLOAT(tx211); +DECLARE_FLOAT(tx212); +DECLARE_FLOAT(tx213); +DECLARE_FLOAT(tx214); +DECLARE_FLOAT(tx215); +DECLARE_FLOAT(tx216); +DECLARE_FLOAT(tx217); +DECLARE_FLOAT(tx218); +DECLARE_FLOAT(tx219); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx220); +DECLARE_FLOAT(tx221); +DECLARE_FLOAT(tx222); +DECLARE_FLOAT(tx223); +DECLARE_FLOAT(tx224); +DECLARE_FLOAT(tx225); +DECLARE_FLOAT(tx226); +DECLARE_FLOAT(tx227); +DECLARE_FLOAT(tx228); +DECLARE_FLOAT(tx229); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx230); +DECLARE_FLOAT(tx231); +DECLARE_FLOAT(tx232); +DECLARE_FLOAT(tx233); +DECLARE_FLOAT(tx234); +DECLARE_FLOAT(tx235); +DECLARE_FLOAT(tx236); +DECLARE_FLOAT(tx237); +DECLARE_FLOAT(tx238); +DECLARE_FLOAT(tx239); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx240); +DECLARE_FLOAT(tx241); +DECLARE_FLOAT(tx242); +DECLARE_FLOAT(tx243); +DECLARE_FLOAT(tx244); +DECLARE_FLOAT(tx245); +DECLARE_FLOAT(tx246); +DECLARE_FLOAT(tx247); +DECLARE_FLOAT(tx248); +DECLARE_FLOAT(tx249); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx250); +DECLARE_FLOAT(tx251); +DECLARE_FLOAT(tx252); +DECLARE_FLOAT(tx253); +DECLARE_FLOAT(tx254); +DECLARE_FLOAT(tx255); +DECLARE_FLOAT(tx256); +DECLARE_FLOAT(tx257); +DECLARE_FLOAT(tx258); +DECLARE_FLOAT(tx259); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx260); +DECLARE_FLOAT(tx261); +DECLARE_FLOAT(tx262); +DECLARE_FLOAT(tx263); +DECLARE_FLOAT(tx264); +DECLARE_FLOAT(tx265); +DECLARE_FLOAT(tx266); +DECLARE_FLOAT(tx267); +DECLARE_FLOAT(tx268); +DECLARE_FLOAT(tx269); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx270); +DECLARE_FLOAT(tx271); +DECLARE_FLOAT(tx272); +DECLARE_FLOAT(tx273); +DECLARE_FLOAT(tx274); +DECLARE_FLOAT(tx275); +DECLARE_FLOAT(tx276); +DECLARE_FLOAT(tx277); +DECLARE_FLOAT(tx278); +DECLARE_FLOAT(tx279); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx280); +DECLARE_FLOAT(tx281); +DECLARE_FLOAT(tx282); +DECLARE_FLOAT(tx283); +DECLARE_FLOAT(tx284); +DECLARE_FLOAT(tx285); +DECLARE_FLOAT(tx286); +DECLARE_FLOAT(tx287); +DECLARE_FLOAT(tx288); +DECLARE_FLOAT(tx289); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx290); +DECLARE_FLOAT(tx291); +DECLARE_FLOAT(tx292); +DECLARE_FLOAT(tx293); +DECLARE_FLOAT(tx294); +DECLARE_FLOAT(tx295); +DECLARE_FLOAT(tx296); +DECLARE_FLOAT(tx297); +DECLARE_FLOAT(tx298); +DECLARE_FLOAT(tx299); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx300); +DECLARE_FLOAT(tx301); +DECLARE_FLOAT(tx302); +DECLARE_FLOAT(tx303); +DECLARE_FLOAT(tx304); +DECLARE_FLOAT(tx305); +DECLARE_FLOAT(tx306); +DECLARE_FLOAT(tx307); +DECLARE_FLOAT(tx308); +DECLARE_FLOAT(tx309); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx310); +DECLARE_FLOAT(tx311); +DECLARE_FLOAT(tx312); +DECLARE_FLOAT(tx313); +DECLARE_FLOAT(tx314); +DECLARE_FLOAT(tx315); +DECLARE_FLOAT(tx316); +DECLARE_FLOAT(tx317); +DECLARE_FLOAT(tx318); +DECLARE_FLOAT(tx319); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx320); +DECLARE_FLOAT(tx321); +DECLARE_FLOAT(tx322); +DECLARE_FLOAT(tx323); +DECLARE_FLOAT(tx324); +DECLARE_FLOAT(tx325); +DECLARE_FLOAT(tx326); +DECLARE_FLOAT(tx327); +DECLARE_FLOAT(tx328); +DECLARE_FLOAT(tx329); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx330); +DECLARE_FLOAT(tx331); +DECLARE_FLOAT(tx332); +DECLARE_FLOAT(tx333); +DECLARE_FLOAT(tx334); +DECLARE_FLOAT(tx335); +DECLARE_FLOAT(tx336); +DECLARE_FLOAT(tx337); +DECLARE_FLOAT(tx338); +DECLARE_FLOAT(tx339); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx340); +DECLARE_FLOAT(tx341); +DECLARE_FLOAT(tx342); +DECLARE_FLOAT(tx343); +DECLARE_FLOAT(tx344); +DECLARE_FLOAT(tx345); +DECLARE_FLOAT(tx346); +DECLARE_FLOAT(tx347); +DECLARE_FLOAT(tx348); +DECLARE_FLOAT(tx349); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx350); +DECLARE_FLOAT(tx351); +DECLARE_FLOAT(tx352); +DECLARE_FLOAT(tx353); +DECLARE_FLOAT(tx354); +DECLARE_FLOAT(tx355); +DECLARE_FLOAT(tx356); +DECLARE_FLOAT(tx357); +DECLARE_FLOAT(tx358); +DECLARE_FLOAT(tx359); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx360); +DECLARE_FLOAT(tx361); +DECLARE_FLOAT(tx362); +DECLARE_FLOAT(tx363); +DECLARE_FLOAT(tx364); +DECLARE_FLOAT(tx365); +DECLARE_FLOAT(tx366); +DECLARE_FLOAT(tx367); +DECLARE_FLOAT(tx368); +DECLARE_FLOAT(tx369); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx370); +DECLARE_FLOAT(tx371); +DECLARE_FLOAT(tx372); +DECLARE_FLOAT(tx373); +DECLARE_FLOAT(tx374); +DECLARE_FLOAT(tx375); +DECLARE_FLOAT(tx376); +DECLARE_FLOAT(tx377); +DECLARE_FLOAT(tx378); +DECLARE_FLOAT(tx379); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx380); +DECLARE_FLOAT(tx381); +DECLARE_FLOAT(tx382); +DECLARE_FLOAT(tx383); +DECLARE_FLOAT(tx384); +DECLARE_FLOAT(tx385); +DECLARE_FLOAT(tx386); +DECLARE_FLOAT(tx387); +DECLARE_FLOAT(tx388); +DECLARE_FLOAT(tx389); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx390); +DECLARE_FLOAT(tx391); +DECLARE_FLOAT(tx392); +DECLARE_FLOAT(tx393); +DECLARE_FLOAT(tx394); +DECLARE_FLOAT(tx395); +DECLARE_FLOAT(tx396); +DECLARE_FLOAT(tx397); +DECLARE_FLOAT(tx398); +DECLARE_FLOAT(tx399); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx400); +DECLARE_FLOAT(tx401); +DECLARE_FLOAT(tx402); +DECLARE_FLOAT(tx403); +DECLARE_FLOAT(tx404); +DECLARE_FLOAT(tx405); +DECLARE_FLOAT(tx406); +DECLARE_FLOAT(tx407); +DECLARE_FLOAT(tx408); +DECLARE_FLOAT(tx409); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx410); +DECLARE_FLOAT(tx411); +DECLARE_FLOAT(tx412); +DECLARE_FLOAT(tx413); +DECLARE_FLOAT(tx414); +DECLARE_FLOAT(tx415); +DECLARE_FLOAT(tx416); +DECLARE_FLOAT(tx417); +DECLARE_FLOAT(tx418); +DECLARE_FLOAT(tx419); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx420); +DECLARE_FLOAT(tx421); +DECLARE_FLOAT(tx422); +DECLARE_FLOAT(tx423); +DECLARE_FLOAT(tx424); +DECLARE_FLOAT(tx425); +DECLARE_FLOAT(tx426); +DECLARE_FLOAT(tx427); +DECLARE_FLOAT(tx428); +DECLARE_FLOAT(tx429); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx430); +DECLARE_FLOAT(tx431); +DECLARE_FLOAT(tx432); +DECLARE_FLOAT(tx433); +DECLARE_FLOAT(tx434); +DECLARE_FLOAT(tx435); +DECLARE_FLOAT(tx436); +DECLARE_FLOAT(tx437); +DECLARE_FLOAT(tx438); +DECLARE_FLOAT(tx439); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx440); +DECLARE_FLOAT(tx441); +DECLARE_FLOAT(tx442); +DECLARE_FLOAT(tx443); +DECLARE_FLOAT(tx444); +DECLARE_FLOAT(tx445); +DECLARE_FLOAT(tx446); +DECLARE_FLOAT(tx447); +DECLARE_FLOAT(tx448); +DECLARE_FLOAT(tx449); +DECLARE_FLOAT(tx45); +DECLARE_FLOAT(tx450); +DECLARE_FLOAT(tx451); +DECLARE_FLOAT(tx452); +DECLARE_FLOAT(tx453); +DECLARE_FLOAT(tx454); +DECLARE_FLOAT(tx455); +DECLARE_FLOAT(tx456); +DECLARE_FLOAT(tx457); +DECLARE_FLOAT(tx458); +DECLARE_FLOAT(tx459); +DECLARE_FLOAT(tx46); +DECLARE_FLOAT(tx460); +DECLARE_FLOAT(tx461); +DECLARE_FLOAT(tx462); +DECLARE_FLOAT(tx463); +DECLARE_FLOAT(tx464); +DECLARE_FLOAT(tx465); +DECLARE_FLOAT(tx466); +DECLARE_FLOAT(tx467); +DECLARE_FLOAT(tx468); +DECLARE_FLOAT(tx469); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx470); +DECLARE_FLOAT(tx471); +DECLARE_FLOAT(tx472); +DECLARE_FLOAT(tx473); +DECLARE_FLOAT(tx474); +DECLARE_FLOAT(tx475); +DECLARE_FLOAT(tx476); +DECLARE_FLOAT(tx477); +DECLARE_FLOAT(tx478); +DECLARE_FLOAT(tx479); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx480); +DECLARE_FLOAT(tx481); +DECLARE_FLOAT(tx482); +DECLARE_FLOAT(tx483); +DECLARE_FLOAT(tx484); +DECLARE_FLOAT(tx485); +DECLARE_FLOAT(tx486); +DECLARE_FLOAT(tx487); +DECLARE_FLOAT(tx488); +DECLARE_FLOAT(tx489); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx490); +DECLARE_FLOAT(tx491); +DECLARE_FLOAT(tx492); +DECLARE_FLOAT(tx493); +DECLARE_FLOAT(tx494); +DECLARE_FLOAT(tx495); +DECLARE_FLOAT(tx496); +DECLARE_FLOAT(tx497); +DECLARE_FLOAT(tx498); +DECLARE_FLOAT(tx499); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx500); +DECLARE_FLOAT(tx501); +DECLARE_FLOAT(tx502); +DECLARE_FLOAT(tx503); +DECLARE_FLOAT(tx504); +DECLARE_FLOAT(tx505); +DECLARE_FLOAT(tx506); +DECLARE_FLOAT(tx507); +DECLARE_FLOAT(tx508); +DECLARE_FLOAT(tx509); +DECLARE_FLOAT(tx51); +DECLARE_FLOAT(tx510); +DECLARE_FLOAT(tx511); +DECLARE_FLOAT(tx512); +DECLARE_FLOAT(tx513); +DECLARE_FLOAT(tx514); +DECLARE_FLOAT(tx515); +DECLARE_FLOAT(tx516); +DECLARE_FLOAT(tx517); +DECLARE_FLOAT(tx518); +DECLARE_FLOAT(tx519); +DECLARE_FLOAT(tx52); +DECLARE_FLOAT(tx520); +DECLARE_FLOAT(tx521); +DECLARE_FLOAT(tx522); +DECLARE_FLOAT(tx523); +DECLARE_FLOAT(tx524); +DECLARE_FLOAT(tx525); +DECLARE_FLOAT(tx526); +DECLARE_FLOAT(tx527); +DECLARE_FLOAT(tx528); +DECLARE_FLOAT(tx529); +DECLARE_FLOAT(tx53); +DECLARE_FLOAT(tx530); +DECLARE_FLOAT(tx531); +DECLARE_FLOAT(tx532); +DECLARE_FLOAT(tx533); +DECLARE_FLOAT(tx534); +DECLARE_FLOAT(tx535); +DECLARE_FLOAT(tx536); +DECLARE_FLOAT(tx537); +DECLARE_FLOAT(tx538); +DECLARE_FLOAT(tx539); +DECLARE_FLOAT(tx54); +DECLARE_FLOAT(tx540); +DECLARE_FLOAT(tx541); +DECLARE_FLOAT(tx542); +DECLARE_FLOAT(tx543); +DECLARE_FLOAT(tx544); +DECLARE_FLOAT(tx545); +DECLARE_FLOAT(tx546); +DECLARE_FLOAT(tx547); +DECLARE_FLOAT(tx548); +DECLARE_FLOAT(tx549); +DECLARE_FLOAT(tx55); +DECLARE_FLOAT(tx550); +DECLARE_FLOAT(tx551); +DECLARE_FLOAT(tx552); +DECLARE_FLOAT(tx553); +DECLARE_FLOAT(tx554); +DECLARE_FLOAT(tx555); +DECLARE_FLOAT(tx556); +DECLARE_FLOAT(tx557); +DECLARE_FLOAT(tx558); +DECLARE_FLOAT(tx559); +DECLARE_FLOAT(tx56); +DECLARE_FLOAT(tx560); +DECLARE_FLOAT(tx561); +DECLARE_FLOAT(tx562); +DECLARE_FLOAT(tx563); +DECLARE_FLOAT(tx564); +DECLARE_FLOAT(tx565); +DECLARE_FLOAT(tx566); +DECLARE_FLOAT(tx567); +DECLARE_FLOAT(tx568); +DECLARE_FLOAT(tx569); +DECLARE_FLOAT(tx57); +DECLARE_FLOAT(tx570); +DECLARE_FLOAT(tx571); +DECLARE_FLOAT(tx572); +DECLARE_FLOAT(tx573); +DECLARE_FLOAT(tx574); +DECLARE_FLOAT(tx575); +DECLARE_FLOAT(tx576); +DECLARE_FLOAT(tx577); +DECLARE_FLOAT(tx578); +DECLARE_FLOAT(tx579); +DECLARE_FLOAT(tx58); +DECLARE_FLOAT(tx580); +DECLARE_FLOAT(tx581); +DECLARE_FLOAT(tx582); +DECLARE_FLOAT(tx583); +DECLARE_FLOAT(tx584); +DECLARE_FLOAT(tx585); +DECLARE_FLOAT(tx586); +DECLARE_FLOAT(tx587); +DECLARE_FLOAT(tx588); +DECLARE_FLOAT(tx589); +DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx590); +DECLARE_FLOAT(tx591); +DECLARE_FLOAT(tx592); +DECLARE_FLOAT(tx593); +DECLARE_FLOAT(tx594); +DECLARE_FLOAT(tx595); +DECLARE_FLOAT(tx596); +DECLARE_FLOAT(tx597); +DECLARE_FLOAT(tx598); +DECLARE_FLOAT(tx599); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx60); +DECLARE_FLOAT(tx600); +DECLARE_FLOAT(tx601); +DECLARE_FLOAT(tx602); +DECLARE_FLOAT(tx603); +DECLARE_FLOAT(tx604); +DECLARE_FLOAT(tx605); +DECLARE_FLOAT(tx606); +DECLARE_FLOAT(tx607); +DECLARE_FLOAT(tx608); +DECLARE_FLOAT(tx609); +DECLARE_FLOAT(tx61); +DECLARE_FLOAT(tx610); +DECLARE_FLOAT(tx611); +DECLARE_FLOAT(tx612); +DECLARE_FLOAT(tx613); +DECLARE_FLOAT(tx614); +DECLARE_FLOAT(tx615); +DECLARE_FLOAT(tx616); +DECLARE_FLOAT(tx617); +DECLARE_FLOAT(tx618); +DECLARE_FLOAT(tx619); +DECLARE_FLOAT(tx62); +DECLARE_FLOAT(tx620); +DECLARE_FLOAT(tx621); +DECLARE_FLOAT(tx622); +DECLARE_FLOAT(tx623); +DECLARE_FLOAT(tx624); +DECLARE_FLOAT(tx625); +DECLARE_FLOAT(tx626); +DECLARE_FLOAT(tx627); +DECLARE_FLOAT(tx628); +DECLARE_FLOAT(tx629); +DECLARE_FLOAT(tx63); +DECLARE_FLOAT(tx630); +DECLARE_FLOAT(tx631); +DECLARE_FLOAT(tx632); +DECLARE_FLOAT(tx633); +DECLARE_FLOAT(tx634); +DECLARE_FLOAT(tx635); +DECLARE_FLOAT(tx636); +DECLARE_FLOAT(tx637); +DECLARE_FLOAT(tx638); +DECLARE_FLOAT(tx639); +DECLARE_FLOAT(tx64); +DECLARE_FLOAT(tx640); +DECLARE_FLOAT(tx641); +DECLARE_FLOAT(tx642); +DECLARE_FLOAT(tx643); +DECLARE_FLOAT(tx644); +DECLARE_FLOAT(tx645); +DECLARE_FLOAT(tx646); +DECLARE_FLOAT(tx647); +DECLARE_FLOAT(tx648); +DECLARE_FLOAT(tx649); +DECLARE_FLOAT(tx65); +DECLARE_FLOAT(tx650); +DECLARE_FLOAT(tx651); +DECLARE_FLOAT(tx652); +DECLARE_FLOAT(tx653); +DECLARE_FLOAT(tx654); +DECLARE_FLOAT(tx655); +DECLARE_FLOAT(tx656); +DECLARE_FLOAT(tx657); +DECLARE_FLOAT(tx658); +DECLARE_FLOAT(tx659); +DECLARE_FLOAT(tx66); +DECLARE_FLOAT(tx660); +DECLARE_FLOAT(tx661); +DECLARE_FLOAT(tx662); +DECLARE_FLOAT(tx663); +DECLARE_FLOAT(tx664); +DECLARE_FLOAT(tx665); +DECLARE_FLOAT(tx666); +DECLARE_FLOAT(tx667); +DECLARE_FLOAT(tx668); +DECLARE_FLOAT(tx669); +DECLARE_FLOAT(tx67); +DECLARE_FLOAT(tx670); +DECLARE_FLOAT(tx671); +DECLARE_FLOAT(tx672); +DECLARE_FLOAT(tx673); +DECLARE_FLOAT(tx674); +DECLARE_FLOAT(tx675); +DECLARE_FLOAT(tx676); +DECLARE_FLOAT(tx677); +DECLARE_FLOAT(tx678); +DECLARE_FLOAT(tx679); +DECLARE_FLOAT(tx68); +DECLARE_FLOAT(tx680); +DECLARE_FLOAT(tx681); +DECLARE_FLOAT(tx682); +DECLARE_FLOAT(tx683); +DECLARE_FLOAT(tx684); +DECLARE_FLOAT(tx685); +DECLARE_FLOAT(tx686); +DECLARE_FLOAT(tx687); +DECLARE_FLOAT(tx688); +DECLARE_FLOAT(tx689); +DECLARE_FLOAT(tx69); +DECLARE_FLOAT(tx690); +DECLARE_FLOAT(tx691); +DECLARE_FLOAT(tx692); +DECLARE_FLOAT(tx693); +DECLARE_FLOAT(tx694); +DECLARE_FLOAT(tx695); +DECLARE_FLOAT(tx696); +DECLARE_FLOAT(tx697); +DECLARE_FLOAT(tx698); +DECLARE_FLOAT(tx699); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx70); +DECLARE_FLOAT(tx700); +DECLARE_FLOAT(tx701); +DECLARE_FLOAT(tx702); +DECLARE_FLOAT(tx703); +DECLARE_FLOAT(tx704); +DECLARE_FLOAT(tx705); +DECLARE_FLOAT(tx706); +DECLARE_FLOAT(tx707); +DECLARE_FLOAT(tx708); +DECLARE_FLOAT(tx709); +DECLARE_FLOAT(tx71); +DECLARE_FLOAT(tx710); +DECLARE_FLOAT(tx711); +DECLARE_FLOAT(tx712); +DECLARE_FLOAT(tx713); +DECLARE_FLOAT(tx714); +DECLARE_FLOAT(tx715); +DECLARE_FLOAT(tx716); +DECLARE_FLOAT(tx717); +DECLARE_FLOAT(tx718); +DECLARE_FLOAT(tx719); +DECLARE_FLOAT(tx72); +DECLARE_FLOAT(tx720); +DECLARE_FLOAT(tx721); +DECLARE_FLOAT(tx722); +DECLARE_FLOAT(tx723); +DECLARE_FLOAT(tx724); +DECLARE_FLOAT(tx725); +DECLARE_FLOAT(tx726); +DECLARE_FLOAT(tx727); +DECLARE_FLOAT(tx728); +DECLARE_FLOAT(tx729); +DECLARE_FLOAT(tx73); +DECLARE_FLOAT(tx730); +DECLARE_FLOAT(tx731); +DECLARE_FLOAT(tx732); +DECLARE_FLOAT(tx733); +DECLARE_FLOAT(tx734); +DECLARE_FLOAT(tx735); +DECLARE_FLOAT(tx736); +DECLARE_FLOAT(tx737); +DECLARE_FLOAT(tx738); +DECLARE_FLOAT(tx739); +DECLARE_FLOAT(tx74); +DECLARE_FLOAT(tx740); +DECLARE_FLOAT(tx741); +DECLARE_FLOAT(tx742); +DECLARE_FLOAT(tx743); +DECLARE_FLOAT(tx744); +DECLARE_FLOAT(tx745); +DECLARE_FLOAT(tx746); +DECLARE_FLOAT(tx747); +DECLARE_FLOAT(tx748); +DECLARE_FLOAT(tx749); +DECLARE_FLOAT(tx75); +DECLARE_FLOAT(tx750); +DECLARE_FLOAT(tx751); +DECLARE_FLOAT(tx752); +DECLARE_FLOAT(tx753); +DECLARE_FLOAT(tx754); +DECLARE_FLOAT(tx755); +DECLARE_FLOAT(tx756); +DECLARE_FLOAT(tx757); +DECLARE_FLOAT(tx758); +DECLARE_FLOAT(tx759); +DECLARE_FLOAT(tx76); +DECLARE_FLOAT(tx760); +DECLARE_FLOAT(tx761); +DECLARE_FLOAT(tx762); +DECLARE_FLOAT(tx763); +DECLARE_FLOAT(tx764); +DECLARE_FLOAT(tx765); +DECLARE_FLOAT(tx766); +DECLARE_FLOAT(tx767); +DECLARE_FLOAT(tx768); +DECLARE_FLOAT(tx769); +DECLARE_FLOAT(tx77); +DECLARE_FLOAT(tx770); +DECLARE_FLOAT(tx771); +DECLARE_FLOAT(tx772); +DECLARE_FLOAT(tx773); +DECLARE_FLOAT(tx774); +DECLARE_FLOAT(tx775); +DECLARE_FLOAT(tx776); +DECLARE_FLOAT(tx777); +DECLARE_FLOAT(tx778); +DECLARE_FLOAT(tx779); +DECLARE_FLOAT(tx78); +DECLARE_FLOAT(tx780); +DECLARE_FLOAT(tx781); +DECLARE_FLOAT(tx782); +DECLARE_FLOAT(tx783); +DECLARE_FLOAT(tx784); +DECLARE_FLOAT(tx785); +DECLARE_FLOAT(tx786); +DECLARE_FLOAT(tx787); +DECLARE_FLOAT(tx788); +DECLARE_FLOAT(tx789); +DECLARE_FLOAT(tx79); +DECLARE_FLOAT(tx790); +DECLARE_FLOAT(tx791); +DECLARE_FLOAT(tx792); +DECLARE_FLOAT(tx793); +DECLARE_FLOAT(tx794); +DECLARE_FLOAT(tx795); +DECLARE_FLOAT(tx796); +DECLARE_FLOAT(tx797); +DECLARE_FLOAT(tx798); +DECLARE_FLOAT(tx799); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx80); +DECLARE_FLOAT(tx800); +DECLARE_FLOAT(tx801); +DECLARE_FLOAT(tx802); +DECLARE_FLOAT(tx803); +DECLARE_FLOAT(tx804); +DECLARE_FLOAT(tx805); +DECLARE_FLOAT(tx806); +DECLARE_FLOAT(tx807); +DECLARE_FLOAT(tx808); +DECLARE_FLOAT(tx809); +DECLARE_FLOAT(tx81); +DECLARE_FLOAT(tx810); +DECLARE_FLOAT(tx811); +DECLARE_FLOAT(tx812); +DECLARE_FLOAT(tx813); +DECLARE_FLOAT(tx814); +DECLARE_FLOAT(tx815); +DECLARE_FLOAT(tx816); +DECLARE_FLOAT(tx817); +DECLARE_FLOAT(tx818); +DECLARE_FLOAT(tx819); +DECLARE_FLOAT(tx82); +DECLARE_FLOAT(tx820); +DECLARE_FLOAT(tx821); +DECLARE_FLOAT(tx822); +DECLARE_FLOAT(tx823); +DECLARE_FLOAT(tx824); +DECLARE_FLOAT(tx825); +DECLARE_FLOAT(tx826); +DECLARE_FLOAT(tx827); +DECLARE_FLOAT(tx828); +DECLARE_FLOAT(tx829); +DECLARE_FLOAT(tx83); +DECLARE_FLOAT(tx830); +DECLARE_FLOAT(tx831); +DECLARE_FLOAT(tx832); +DECLARE_FLOAT(tx833); +DECLARE_FLOAT(tx834); +DECLARE_FLOAT(tx835); +DECLARE_FLOAT(tx836); +DECLARE_FLOAT(tx837); +DECLARE_FLOAT(tx838); +DECLARE_FLOAT(tx839); +DECLARE_FLOAT(tx84); +DECLARE_FLOAT(tx840); +DECLARE_FLOAT(tx841); +DECLARE_FLOAT(tx842); +DECLARE_FLOAT(tx843); +DECLARE_FLOAT(tx844); +DECLARE_FLOAT(tx845); +DECLARE_FLOAT(tx846); +DECLARE_FLOAT(tx847); +DECLARE_FLOAT(tx848); +DECLARE_FLOAT(tx849); +DECLARE_FLOAT(tx85); +DECLARE_FLOAT(tx850); +DECLARE_FLOAT(tx851); +DECLARE_FLOAT(tx852); +DECLARE_FLOAT(tx853); +DECLARE_FLOAT(tx854); +DECLARE_FLOAT(tx855); +DECLARE_FLOAT(tx856); +DECLARE_FLOAT(tx857); +DECLARE_FLOAT(tx858); +DECLARE_FLOAT(tx859); +DECLARE_FLOAT(tx86); +DECLARE_FLOAT(tx860); +DECLARE_FLOAT(tx861); +DECLARE_FLOAT(tx862); +DECLARE_FLOAT(tx863); +DECLARE_FLOAT(tx864); +DECLARE_FLOAT(tx865); +DECLARE_FLOAT(tx866); +DECLARE_FLOAT(tx867); +DECLARE_FLOAT(tx868); +DECLARE_FLOAT(tx869); +DECLARE_FLOAT(tx87); +DECLARE_FLOAT(tx870); +DECLARE_FLOAT(tx871); +DECLARE_FLOAT(tx872); +DECLARE_FLOAT(tx873); +DECLARE_FLOAT(tx874); +DECLARE_FLOAT(tx875); +DECLARE_FLOAT(tx876); +DECLARE_FLOAT(tx877); +DECLARE_FLOAT(tx878); +DECLARE_FLOAT(tx879); +DECLARE_FLOAT(tx88); +DECLARE_FLOAT(tx880); +DECLARE_FLOAT(tx881); +DECLARE_FLOAT(tx882); +DECLARE_FLOAT(tx883); +DECLARE_FLOAT(tx884); +DECLARE_FLOAT(tx885); +DECLARE_FLOAT(tx886); +DECLARE_FLOAT(tx887); +DECLARE_FLOAT(tx888); +DECLARE_FLOAT(tx889); +DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx890); +DECLARE_FLOAT(tx891); +DECLARE_FLOAT(tx892); +DECLARE_FLOAT(tx893); +DECLARE_FLOAT(tx894); +DECLARE_FLOAT(tx895); +DECLARE_FLOAT(tx896); +DECLARE_FLOAT(tx897); +DECLARE_FLOAT(tx898); +DECLARE_FLOAT(tx899); +DECLARE_FLOAT(tx9); +DECLARE_FLOAT(tx90); +DECLARE_FLOAT(tx900); +DECLARE_FLOAT(tx901); +DECLARE_FLOAT(tx902); +DECLARE_FLOAT(tx903); +DECLARE_FLOAT(tx904); +DECLARE_FLOAT(tx905); +DECLARE_FLOAT(tx906); DECLARE_FLOAT(tx907); DECLARE_FLOAT(tx908); DECLARE_FLOAT(tx909); -DECLARE_FLOAT(tx910); -DECLARE_FLOAT(tx911); -DECLARE_FLOAT(tx912); -DECLARE_FLOAT(tx913); -DECLARE_FLOAT(tx914); -DECLARE_FLOAT(tx915); -DECLARE_FLOAT(tx916); -DECLARE_FLOAT(tx917); -DECLARE_FLOAT(tx918); -DECLARE_FLOAT(tx919); -DECLARE_FLOAT(tx920); -DECLARE_FLOAT(tx921); -DECLARE_FLOAT(tx922); -DECLARE_FLOAT(tx923); -DECLARE_FLOAT(tx924); -DECLARE_FLOAT(tx925); -DECLARE_FLOAT(tx926); -DECLARE_FLOAT(tx927); -DECLARE_FLOAT(tx928); -DECLARE_FLOAT(tx929); -DECLARE_FLOAT(tx930); -DECLARE_FLOAT(tx931); -DECLARE_FLOAT(tx932); -DECLARE_FLOAT(tx933); -DECLARE_FLOAT(tx934); -DECLARE_FLOAT(tx935); -DECLARE_FLOAT(tx936); -DECLARE_FLOAT(tx937); -DECLARE_FLOAT(tx938); -DECLARE_FLOAT(tx939); -DECLARE_FLOAT(tx940); -DECLARE_FLOAT(tx941); -DECLARE_FLOAT(tx942); -DECLARE_FLOAT(tx943); -DECLARE_FLOAT(tx944); -DECLARE_FLOAT(tx945); -DECLARE_FLOAT(tx946); -DECLARE_FLOAT(tx947); -DECLARE_FLOAT(tx948); -DECLARE_FLOAT(tx949); -DECLARE_FLOAT(tx950); -DECLARE_FLOAT(tx951); -DECLARE_FLOAT(tx952); -DECLARE_FLOAT(tx953); -DECLARE_FLOAT(tx954); -DECLARE_FLOAT(tx955); -DECLARE_FLOAT(tx956); -DECLARE_FLOAT(tx957); -DECLARE_FLOAT(tx958); -DECLARE_FLOAT(tx959); -DECLARE_FLOAT(tx960); -DECLARE_FLOAT(tx961); -DECLARE_FLOAT(tx962); -DECLARE_FLOAT(tx963); -DECLARE_FLOAT(tx964); -DECLARE_FLOAT(tx965); -DECLARE_FLOAT(tx966); -DECLARE_FLOAT(tx967); -DECLARE_FLOAT(tx968); -DECLARE_FLOAT(tx969); -DECLARE_FLOAT(tx970); -DECLARE_FLOAT(tx971); -DECLARE_FLOAT(tx972); -DECLARE_FLOAT(tx973); -DECLARE_FLOAT(tx974); -DECLARE_FLOAT(tx975); -DECLARE_FLOAT(tx976); -DECLARE_FLOAT(tx977); -DECLARE_FLOAT(tx978); -DECLARE_FLOAT(tx979); -DECLARE_FLOAT(tx980); -DECLARE_FLOAT(tx981); -DECLARE_FLOAT(tx982); -DECLARE_FLOAT(tx983); -DECLARE_FLOAT(tx984); -DECLARE_FLOAT(tx985); -DECLARE_FLOAT(tx986); -DECLARE_FLOAT(tx987); -DECLARE_FLOAT(tx988); -DECLARE_FLOAT(tx989); -DECLARE_FLOAT(tx990); -DECLARE_FLOAT(tx991); -DECLARE_FLOAT(tx992); -DECLARE_FLOAT(tx993); -DECLARE_FLOAT(tx994); -DECLARE_FLOAT(tx995); -DECLARE_FLOAT(tx996); -DECLARE_FLOAT(tx997); -DECLARE_FLOAT(tx998); -DECLARE_FLOAT(tx999); +DECLARE_FLOAT(tx91); +DECLARE_FLOAT(tx92); +DECLARE_FLOAT(tx93); +DECLARE_FLOAT(tx94); +DECLARE_FLOAT(tx95); +DECLARE_FLOAT(tx96); +DECLARE_FLOAT(tx97); +DECLARE_FLOAT(tx98); +DECLARE_FLOAT(tx99); #endif diff --git a/include/cando/chem/energy_functions/_Erep_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_Erep_debugFiniteDifference.cc index 32f08b85..c3442192 100644 --- a/include/cando/chem/energy_functions/_Erep_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_Erep_debugFiniteDifference.cc @@ -1,187 +1,187 @@ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, crep), -(delta2 + x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, crep), fx1, index); TEST_FORCE( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, crep), -(x1, delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, crep), fy1, index); TEST_FORCE( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, crep), -(x1, y1, delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, crep), fz1, index); TEST_FORCE( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, crep), -(x1, y1, z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, crep), fx2, index); TEST_FORCE( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, crep), -(x1, y1, z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, crep), fy2, index); TEST_FORCE( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, crep), -(x1, y1, z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, crep), fz2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, crep), -(x1, y1, z1, x2, y2, z2, crep), -(delta2 + x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, crep), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, x2, y2, z2, crep), -(delta2 + x1, -delta2 + y1, z1, x2, y2, z2, crep), -(-delta2 + x1, delta2 + y1, z1, x2, y2, z2, crep), -(delta2 + x1, delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, x2, y2, z2, crep), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, x2, y2, z2, crep), -(delta2 + x1, y1, -delta2 + z1, x2, y2, z2, crep), -(-delta2 + x1, y1, delta2 + z1, x2, y2, z2, crep), -(delta2 + x1, y1, delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, x2, y2, z2, crep), ohx1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, y1, z1, -delta2 + x2, y2, z2, crep), -(delta2 + x1, y1, z1, -delta2 + x2, y2, z2, crep), -(-delta2 + x1, y1, z1, delta2 + x2, y2, z2, crep), -(delta2 + x1, y1, z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, delta2 + x2, y2, z2, crep), ohx1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, y1, z1, x2, -delta2 + y2, z2, crep), -(delta2 + x1, y1, z1, x2, -delta2 + y2, z2, crep), -(-delta2 + x1, y1, z1, x2, delta2 + y2, z2, crep), -(delta2 + x1, y1, z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, delta2 + y2, z2, crep), ohx1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, -delta2 + z2, crep), -(delta2 + x1, y1, z1, x2, y2, -delta2 + z2, crep), -(-delta2 + x1, y1, z1, x2, y2, delta2 + z2, crep), -(delta2 + x1, y1, z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, delta2 + z2, crep), ohx1z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, crep), -(x1, y1, z1, x2, y2, z2, crep), -(x1, delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, crep), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, crep), -(x1, delta2 + y1, -delta2 + z1, x2, y2, z2, crep), -(x1, -delta2 + y1, delta2 + z1, x2, y2, z2, crep), -(x1, delta2 + y1, delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, x2, y2, z2, crep), ohy1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, crep), -(x1, delta2 + y1, z1, -delta2 + x2, y2, z2, crep), -(x1, -delta2 + y1, z1, delta2 + x2, y2, z2, crep), -(x1, delta2 + y1, z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, delta2 + x2, y2, z2, crep), ohy1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, crep), -(x1, delta2 + y1, z1, x2, -delta2 + y2, z2, crep), -(x1, -delta2 + y1, z1, x2, delta2 + y2, z2, crep), -(x1, delta2 + y1, z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, delta2 + y2, z2, crep), ohy1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, crep), -(x1, delta2 + y1, z1, x2, y2, -delta2 + z2, crep), -(x1, -delta2 + y1, z1, x2, y2, delta2 + z2, crep), -(x1, delta2 + y1, z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, delta2 + z2, crep), ohy1z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, crep), -(x1, y1, z1, x2, y2, z2, crep), -(x1, y1, delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, crep), dhz1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, crep), -(x1, y1, delta2 + z1, -delta2 + x2, y2, z2, crep), -(x1, y1, -delta2 + z1, delta2 + x2, y2, z2, crep), -(x1, y1, delta2 + z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, delta2 + x2, y2, z2, crep), ohz1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, crep), -(x1, y1, delta2 + z1, x2, -delta2 + y2, z2, crep), -(x1, y1, -delta2 + z1, x2, delta2 + y2, z2, crep), -(x1, y1, delta2 + z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, delta2 + y2, z2, crep), ohz1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, crep), -(x1, y1, delta2 + z1, x2, y2, -delta2 + z2, crep), -(x1, y1, -delta2 + z1, x2, y2, delta2 + z2, crep), -(x1, y1, delta2 + z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, delta2 + z2, crep), ohz1z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, crep), -(x1, y1, z1, x2, y2, z2, crep), -(x1, y1, z1, delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, crep), dhx2x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, crep), -(x1, y1, z1, delta2 + x2, -delta2 + y2, z2, crep), -(x1, y1, z1, -delta2 + x2, delta2 + y2, z2, crep), -(x1, y1, z1, delta2 + x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, delta2 + y2, z2, crep), ohx2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, crep), -(x1, y1, z1, delta2 + x2, y2, -delta2 + z2, crep), -(x1, y1, z1, -delta2 + x2, y2, delta2 + z2, crep), -(x1, y1, z1, delta2 + x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, delta2 + z2, crep), ohx2z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, crep), -(x1, y1, z1, x2, y2, z2, crep), -(x1, y1, z1, x2, delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, crep), dhy2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, crep), -(x1, y1, z1, x2, delta2 + y2, -delta2 + z2, crep), -(x1, y1, z1, x2, -delta2 + y2, delta2 + z2, crep), -(x1, y1, z1, x2, delta2 + y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, delta2 + z2, crep), ohy2z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Erep, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, crep), -(x1, y1, z1, x2, y2, z2, crep), -(x1, y1, z1, x2, y2, delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, crep), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, crep), dhz2z2, index); diff --git a/include/cando/chem/energy_functions/_Erep_math.m b/include/cando/chem/energy_functions/_Erep_math.m index 9ffb42cf..40f63d15 100644 --- a/include/cando/chem/energy_functions/_Erep_math.m +++ b/include/cando/chem/energy_functions/_Erep_math.m @@ -4,41 +4,38 @@ dhx2x2, dhy2y2, dhz2z2, ohx1y1, ohx1z1, ohx1x2, ohx1y2, ohx1z2, ohy1z1, ohy1x2, ohy1y2, ohy1z2, ohz1x2, ohz1y2, ohz1z2, ohx2y2, ohx2z2, ohy2z2, ErepDistance}, EnergyFunction -> - crep/Sqrt[(x1 - x2)^2 + (y1 - y2)^2 + (z1 - z2)^2], + crep*Log[Sqrt[(x1 - x2)^2 + (y1 - y2)^2 + (z1 - z2)^2]], DerivativeVariables -> {x1, y1, z1, x2, y2, z2}, - Rules -> {CCode["EREP_SET_PARAMETER(I1);"], - CCode["EREP_SET_PARAMETER(I2);"], CCode["EREP_SET_PARAMETER(crep);"], + Rules -> {CCode["EREP_SET_PARAMETER(crep);"], + CCode["EREP_SET_PARAMETER(I1);"], CCode["EREP_SET_PARAMETER(I2);"], + CCode["EREP_APPLY_ATOM_MASK(I1,I2);"], CCode["EREP_SET_POSITION(x1,I1,0);"], CCode["EREP_SET_POSITION(y1,I1,1);"], CCode["EREP_SET_POSITION(z1,I1,2);"], CCode["EREP_SET_POSITION(x2,I2,0);"], CCode["EREP_SET_POSITION(y2,I2,1);"], - CCode["EREP_SET_POSITION(z2,I2,2);"], -x2 -> tx22, -y2 -> tx23, - -z2 -> tx24, tx22 + x1 -> tx25, tx23 + y1 -> tx26, tx24 + z1 -> tx27, - power2[tx25] -> tx28, power2[tx26] -> tx29, power2[tx27] -> tx30, - tx28 + tx29 + tx30 -> tx31, mysqrt[tx31] -> ErepDistance, - CCode["MAYBE_BAIL(ErepDistance);"], reciprocal[ErepDistance] -> tx32, - crep*tx32 -> Erep, CCode["EREP_ENERGY_ACCUMULATE(Erep);"], + CCode["EREP_SET_POSITION(z2,I2,2);"], -x2 -> tx1, -y2 -> tx2, -z2 -> tx3, + tx1 + x1 -> tx4, tx2 + y1 -> tx5, tx3 + z1 -> tx6, power2[tx4] -> tx7, + power2[tx5] -> tx8, power2[tx6] -> tx9, tx7 + tx8 + tx9 -> tx10, + mysqrt[tx10] -> ErepDistance, CCode["MAYBE_BAIL(ErepDistance);"], + Log[ErepDistance] -> tx11, crep*tx11 -> Erep, + CCode["EREP_ENERGY_ACCUMULATE(Erep);"], CCode["#ifdef EREP_CALC_FORCE //["], CCode["if ( calcForce ) {"], - tx31 -> tx43, tx32 -> tx44, reciprocal[tx43] -> tx45, tx44*tx45 -> tx33, - crep*tx33 -> tzz49, -tzz49 -> tzz52, tx25*tzz52 -> gx1, -gx1 -> fx1, - CCode["EREP_FORCE_ACCUMULATE(I1, 0, fx1 );"], tx26*tzz52 -> gy1, + reciprocal[tx10] -> tx12, crep*tx12*tx4 -> gx1, -gx1 -> fx1, + CCode["EREP_FORCE_ACCUMULATE(I1, 0, fx1 );"], crep*tx12*tx5 -> gy1, -gy1 -> fy1, CCode["EREP_FORCE_ACCUMULATE(I1, 1, fy1 );"], - tx27*tzz52 -> gz1, -gz1 -> fz1, - CCode["EREP_FORCE_ACCUMULATE(I1, 2, fz1 );"], tx25*tzz49 -> gx2, - -gx2 -> fx2, CCode["EREP_FORCE_ACCUMULATE(I2, 0, fx2 );"], - tx26*tzz49 -> gy2, -gy2 -> fy2, - CCode["EREP_FORCE_ACCUMULATE(I2, 1, fy2 );"], tx27*tzz49 -> gz2, - -gz2 -> fz2, CCode["EREP_FORCE_ACCUMULATE(I2, 2, fz2 );"], + crep*tx12*tx6 -> gz1, -gz1 -> fz1, + CCode["EREP_FORCE_ACCUMULATE(I1, 2, fz1 );"], fx1 -> gx2, -gx2 -> fx2, + CCode["EREP_FORCE_ACCUMULATE(I2, 0, fx2 );"], fy1 -> gy2, -gy2 -> fy2, + CCode["EREP_FORCE_ACCUMULATE(I2, 1, fy2 );"], fz1 -> gz2, -gz2 -> fz2, + CCode["EREP_FORCE_ACCUMULATE(I2, 2, fz2 );"], CCode["#ifdef EREP_CALC_DIAGONAL_HESSIAN //["], - CCode["if ( calcDiagonalHessian ) {"], power2[tx43] -> tx46, - reciprocal[tx46] -> tx47, tx44*tx47 -> tx34, tzz52 -> tx35, - crep*tx34 -> tzz48, 3*tzz48 -> tzz50, tx28*tzz50 -> tx36, - tx35 + tx36 -> dhx1x1, + CCode["if ( calcDiagonalHessian ) {"], power2[tx12] -> tx13, + crep*tx12 -> tx14, -2.*crep*tx13*tx7 -> tx15, tx14 + tx15 -> dhx1x1, CCode["EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1);"], - tx29*tzz50 -> tx37, tx35 + tx37 -> dhy1y1, + -2.*crep*tx13*tx8 -> tx16, tx14 + tx16 -> dhy1y1, CCode["EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1);"], - tx30*tzz50 -> tx38, tx35 + tx38 -> dhz1z1, + -2.*crep*tx13*tx9 -> tx17, tx14 + tx17 -> dhz1z1, CCode["EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1);"], dhx1x1 -> dhx2x2, CCode["EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2);"], @@ -47,30 +44,29 @@ dhz1z1 -> dhz2z2, CCode["EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2);"], CCode["#ifdef EREP_CALC_OFF_DIAGONAL_HESSIAN //["], - CCode["if ( calcOffDiagonalHessian ) {"], tx25*tx26*tzz50 -> ohx1y1, + CCode["if ( calcOffDiagonalHessian ) {"], -2.*crep*tx13*tx4*tx5 -> ohx1y1, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1);"], - tx27*tzz50 -> tzz53, tx25*tzz53 -> ohx1z1, + -2.*crep*tx13*tx4*tx6 -> ohx1z1, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1);"], - tzz49 -> tx39, -3*tzz48 -> tzz51, tx28*tzz51 -> tx40, - tx39 + tx40 -> ohx1x2, + -tx14 -> tx18, 2.*crep*tx13*tx7 -> tx19, tx18 + tx19 -> ohx1x2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2);"], - tx26*tzz51 -> tzz54, tx25*tzz54 -> ohx1y2, + 2.*crep*tx13*tx4*tx5 -> ohx1y2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2);"], - tx25*tx27*tzz51 -> ohx1z2, + 2.*crep*tx13*tx4*tx6 -> ohx1z2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2);"], - tx26*tzz53 -> ohy1z1, + -2.*crep*tx13*tx5*tx6 -> ohy1z1, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1);"], ohx1y2 -> ohy1x2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2);"], - tx29*tzz51 -> tx41, tx39 + tx41 -> ohy1y2, + 2.*crep*tx13*tx8 -> tx20, tx18 + tx20 -> ohy1y2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2);"], - tx27*tzz54 -> ohy1z2, + 2.*crep*tx13*tx5*tx6 -> ohy1z2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2);"], ohx1z2 -> ohz1x2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2);"], ohy1z2 -> ohz1y2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2);"], - tx30*tzz51 -> tx42, tx39 + tx42 -> ohz1z2, + 2.*crep*tx13*tx9 -> tx21, tx18 + tx21 -> ohz1z2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2);"], ohx1y1 -> ohx2y2, CCode["EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2);"], @@ -82,91 +78,88 @@ CCode["#endif /* EREP_CALC_OFF_DIAGONAL_HESSIAN ]*/"], CCode["} /*calcDiagonalHessian */"], CCode["#endif /* EREP_CALC_DIAGONAL_HESSIAN ]*/"], - CCode["} /*calcForce */"], CCode["#endif /* EREP_CALC_FORCE ]*/"]}, - HessianStructure -> {{8, 14, 15, 16, 17, 18}, {14, 9, 19, 20, 21, 22}, + CCode["} /*calcForce */"], CCode["#endif /* EREP_CALC_FORCE ]*/"], + CCode["SKIP_term: (void)0;"]}, HessianStructure -> + {{8, 14, 15, 16, 17, 18}, {14, 9, 19, 20, 21, 22}, {15, 19, 10, 23, 24, 25}, {16, 20, 23, 11, 26, 27}, {17, 21, 24, 26, 12, 28}, {18, 22, 25, 27, 28, 13}}, CCode -> "NOT USED", MathCode -> "Block[{dhx1x1,dhx2x2,dhy1y1,dhy2y2,dhz1z1,dhz2z2,Erep,ErepDista\ nce,fx1,fx2,fy1,fy2,fz1,fz2,gx1,gx2,gy1,gy2,gz1,gz2,ohx1x2,ohx1y1,ohx1y2,ohx1\ z1,ohx1z2,ohx2y2,ohx2z2,ohy1x2,ohy1y2,ohy1z1,ohy1z2,ohy2z2,ohz1x2,ohz1y2,ohz1\ -z2,tx22,tx23,tx24,tx25,tx26,tx27,tx28,tx29,tx30,tx31,tx32,tx33,tx34,tx35,tx36\ -,tx37,tx38,tx39,tx40,tx41,tx42,tx43,tx44,tx45,tx46,tx47,tzz48,tzz49,tzz50,tzz\ -51,tzz52,tzz53,tzz54,xxxDummy},\n\t(*EREP_SET_PARAMETER(I1);*)\n\t(*EREP_SET_\ -PARAMETER(I2);*)\n\t(*EREP_SET_PARAMETER(crep);*)\n\t(*EREP_SET_POSITION(x1,I\ -1,0);*)\n\t(*EREP_SET_POSITION(y1,I1,1);*)\n\t(*EREP_SET_POSITION(z1,I1,2);*)\ -\n\t(*EREP_SET_POSITION(x2,I2,0);*)\n\t(*EREP_SET_POSITION(y2,I2,1);*)\n\t(*E\ -REP_SET_POSITION(z2,I2,2);*)\n\ttx22=-x2; (*Rule 10*)\n\ttx23=-y2; (*Rule \ -11*)\n\ttx24=-z2; (*Rule 12*)\n\ttx25=tx22 + x1; (*Rule 13*)\n\ttx26=tx23 + \ -y1; (*Rule 14*)\n\ttx27=tx24 + z1; (*Rule 15*)\n\ttx28= mathPower2[tx25]; \ -(*Rule 16*)\n\ttx29= mathPower2[tx26]; (*Rule 17*)\n\ttx30= mathPower2[tx27]; \ -(*Rule 18*)\n\ttx31=tx28 + tx29 + tx30; (*Rule 19*)\n\tErepDistance= \ -mathSqrt[tx31]; (*Rule 20*)\n\t(*MAYBE_BAIL(ErepDistance);*)\n\ttx32= \ -mathReciprocal[ErepDistance]; (*Rule 22*)\n\tErep=crep tx32; (*Rule \ -23*)\n\t(*EREP_ENERGY_ACCUMULATE(Erep);*)\n\t(*#ifdef EREP_CALC_FORCE \ -//[*)\n\t(*if ( calcForce ) {*)\n\ttx43=tx31; (*Rule 27*)\n\ttx44=tx32; \ -(*Rule 28*)\n\ttx45= mathReciprocal[tx43]; (*Rule 29*)\n\ttx33=tx44 tx45; \ -(*Rule 30*)\n\ttzz49=crep tx33; (*Rule 31*)\n\ttzz52=-tzz49; (*Rule \ -32*)\n\tgx1=tx25 tzz52; (*Rule 33*)\n\tfx1=-gx1; (*Rule \ -34*)\n\t(*EREP_FORCE_ACCUMULATE(I1, 0, fx1 );*)\n\tgy1=tx26 tzz52; (*Rule \ -36*)\n\tfy1=-gy1; (*Rule 37*)\n\t(*EREP_FORCE_ACCUMULATE(I1, 1, fy1 \ -);*)\n\tgz1=tx27 tzz52; (*Rule 39*)\n\tfz1=-gz1; (*Rule \ -40*)\n\t(*EREP_FORCE_ACCUMULATE(I1, 2, fz1 );*)\n\tgx2=tx25 tzz49; (*Rule \ -42*)\n\tfx2=-gx2; (*Rule 43*)\n\t(*EREP_FORCE_ACCUMULATE(I2, 0, fx2 \ -);*)\n\tgy2=tx26 tzz49; (*Rule 45*)\n\tfy2=-gy2; (*Rule \ -46*)\n\t(*EREP_FORCE_ACCUMULATE(I2, 1, fy2 );*)\n\tgz2=tx27 tzz49; (*Rule \ -48*)\n\tfz2=-gz2; (*Rule 49*)\n\t(*EREP_FORCE_ACCUMULATE(I2, 2, fz2 \ +z2,tx1,tx10,tx11,tx12,tx13,tx14,tx15,tx16,tx17,tx18,tx19,tx2,tx20,tx21,tx3,tx\ +4,tx5,tx6,tx7,tx8,tx9,xxxDummy},\n\t(*EREP_SET_PARAMETER(crep);*)\n\t(*EREP_S\ +ET_PARAMETER(I1);*)\n\t(*EREP_SET_PARAMETER(I2);*)\n\t(*EREP_APPLY_ATOM_MASK(\ +I1,I2);*)\n\t(*EREP_SET_POSITION(x1,I1,0);*)\n\t(*EREP_SET_POSITION(y1,I1,1);\ +*)\n\t(*EREP_SET_POSITION(z1,I1,2);*)\n\t(*EREP_SET_POSITION(x2,I2,0);*)\n\t(\ +*EREP_SET_POSITION(y2,I2,1);*)\n\t(*EREP_SET_POSITION(z2,I2,2);*)\n\ttx1=-x2; \ +(*Rule 11*)\n\ttx2=-y2; (*Rule 12*)\n\ttx3=-z2; (*Rule 13*)\n\ttx4=tx1 + x1; \ +(*Rule 14*)\n\ttx5=tx2 + y1; (*Rule 15*)\n\ttx6=tx3 + z1; (*Rule 16*)\n\ttx7= \ +mathPower2[tx4]; (*Rule 17*)\n\ttx8= mathPower2[tx5]; (*Rule 18*)\n\ttx9= \ +mathPower2[tx6]; (*Rule 19*)\n\ttx10=tx7 + tx8 + tx9; (*Rule \ +20*)\n\tErepDistance= mathSqrt[tx10]; (*Rule \ +21*)\n\t(*MAYBE_BAIL(ErepDistance);*)\n\ttx11=Log[ErepDistance]; (*Rule \ +23*)\n\tErep=crep tx11; (*Rule \ +24*)\n\t(*EREP_ENERGY_ACCUMULATE(Erep);*)\n\t(*#ifdef EREP_CALC_FORCE \ +//[*)\n\t(*if ( calcForce ) {*)\n\ttx12= mathReciprocal[tx10]; (*Rule \ +28*)\n\tgx1=crep tx12 tx4; (*Rule 29*)\n\tfx1=-gx1; (*Rule \ +30*)\n\t(*EREP_FORCE_ACCUMULATE(I1, 0, fx1 );*)\n\tgy1=crep tx12 tx5; (*Rule \ +32*)\n\tfy1=-gy1; (*Rule 33*)\n\t(*EREP_FORCE_ACCUMULATE(I1, 1, fy1 \ +);*)\n\tgz1=crep tx12 tx6; (*Rule 35*)\n\tfz1=-gz1; (*Rule \ +36*)\n\t(*EREP_FORCE_ACCUMULATE(I1, 2, fz1 );*)\n\tgx2=fx1; (*Rule \ +38*)\n\tfx2=-gx2; (*Rule 39*)\n\t(*EREP_FORCE_ACCUMULATE(I2, 0, fx2 \ +);*)\n\tgy2=fy1; (*Rule 41*)\n\tfy2=-gy2; (*Rule \ +42*)\n\t(*EREP_FORCE_ACCUMULATE(I2, 1, fy2 );*)\n\tgz2=fz1; (*Rule \ +44*)\n\tfz2=-gz2; (*Rule 45*)\n\t(*EREP_FORCE_ACCUMULATE(I2, 2, fz2 \ );*)\n\t(*#ifdef EREP_CALC_DIAGONAL_HESSIAN //[*)\n\t(*if ( \ -calcDiagonalHessian ) {*)\n\ttx46= mathPower2[tx43]; (*Rule 53*)\n\ttx47= \ -mathReciprocal[tx46]; (*Rule 54*)\n\ttx34=tx44 tx47; (*Rule \ -55*)\n\ttx35=tzz52; (*Rule 56*)\n\ttzz48=crep tx34; (*Rule 57*)\n\ttzz50=3 \ -tzz48; (*Rule 58*)\n\ttx36=tx28 tzz50; (*Rule 59*)\n\tdhx1x1=tx35 + tx36; \ -(*Rule 60*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, \ -dhx1x1);*)\n\ttx37=tx29 tzz50; (*Rule 62*)\n\tdhy1y1=tx35 + tx37; (*Rule \ -63*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, \ -dhy1y1);*)\n\ttx38=tx30 tzz50; (*Rule 65*)\n\tdhz1z1=tx35 + tx38; (*Rule \ -66*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ +calcDiagonalHessian ) {*)\n\ttx13= mathPower2[tx12]; (*Rule 49*)\n\ttx14=crep \ +tx12; (*Rule 50*)\n\ttx15=-2. crep tx13 tx7; (*Rule 51*)\n\tdhx1x1=tx14 + \ +tx15; (*Rule 52*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, \ +dhx1x1);*)\n\ttx16=-2. crep tx13 tx8; (*Rule 54*)\n\tdhy1y1=tx14 + tx16; \ +(*Rule 55*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, \ +dhy1y1);*)\n\ttx17=-2. crep tx13 tx9; (*Rule 57*)\n\tdhz1z1=tx14 + tx17; \ +(*Rule 58*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ dhz1z1);*)\n\tdhx2x2=dhx1x1; (*Rule \ -68*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, \ +60*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, \ dhx2x2);*)\n\tdhy2y2=dhy1y1; (*Rule \ -70*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, \ +62*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, \ dhy2y2);*)\n\tdhz2z2=dhz1z1; (*Rule \ -72*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, \ +64*)\n\t(*EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, \ dhz2z2);*)\n\t(*#ifdef EREP_CALC_OFF_DIAGONAL_HESSIAN //[*)\n\t(*if ( \ -calcOffDiagonalHessian ) {*)\n\tohx1y1=tx25 tx26 tzz50; (*Rule \ -76*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, \ -ohx1y1);*)\n\ttzz53=tx27 tzz50; (*Rule 78*)\n\tohx1z1=tx25 tzz53; (*Rule \ -79*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, \ -ohx1z1);*)\n\ttx39=tzz49; (*Rule 81*)\n\ttzz51=-3 tzz48; (*Rule \ -82*)\n\ttx40=tx28 tzz51; (*Rule 83*)\n\tohx1x2=tx39 + tx40; (*Rule \ -84*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, \ -ohx1x2);*)\n\ttzz54=tx26 tzz51; (*Rule 86*)\n\tohx1y2=tx25 tzz54; (*Rule \ -87*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, \ -ohx1y2);*)\n\tohx1z2=tx25 tx27 tzz51; (*Rule \ -89*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, \ -ohx1z2);*)\n\tohy1z1=tx26 tzz53; (*Rule \ -91*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, \ +calcOffDiagonalHessian ) {*)\n\tohx1y1=-2. crep tx13 tx4 tx5; (*Rule \ +68*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, \ +ohx1y1);*)\n\tohx1z1=-2. crep tx13 tx4 tx6; (*Rule \ +70*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, \ +ohx1z1);*)\n\ttx18=-tx14; (*Rule 72*)\n\ttx19=2. crep tx13 tx7; (*Rule \ +73*)\n\tohx1x2=tx18 + tx19; (*Rule \ +74*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, \ +ohx1x2);*)\n\tohx1y2=2. crep tx13 tx4 tx5; (*Rule \ +76*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, \ +ohx1y2);*)\n\tohx1z2=2. crep tx13 tx4 tx6; (*Rule \ +78*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, \ +ohx1z2);*)\n\tohy1z1=-2. crep tx13 tx5 tx6; (*Rule \ +80*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, \ ohy1z1);*)\n\tohy1x2=ohx1y2; (*Rule \ -93*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, \ -ohy1x2);*)\n\ttx41=tx29 tzz51; (*Rule 95*)\n\tohy1y2=tx39 + tx41; (*Rule \ -96*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, \ -ohy1y2);*)\n\tohy1z2=tx27 tzz54; (*Rule \ -98*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, \ +82*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, \ +ohy1x2);*)\n\ttx20=2. crep tx13 tx8; (*Rule 84*)\n\tohy1y2=tx18 + tx20; \ +(*Rule 85*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, \ +ohy1y2);*)\n\tohy1z2=2. crep tx13 tx5 tx6; (*Rule \ +87*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, \ ohy1z2);*)\n\tohz1x2=ohx1z2; (*Rule \ -100*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, \ +89*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, \ ohz1x2);*)\n\tohz1y2=ohy1z2; (*Rule \ -102*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, \ -ohz1y2);*)\n\ttx42=tx30 tzz51; (*Rule 104*)\n\tohz1z2=tx39 + tx42; (*Rule \ -105*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, \ +91*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, \ +ohz1y2);*)\n\ttx21=2. crep tx13 tx9; (*Rule 93*)\n\tohz1z2=tx18 + tx21; \ +(*Rule 94*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, \ ohz1z2);*)\n\tohx2y2=ohx1y1; (*Rule \ -107*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, \ +96*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, \ ohx2y2);*)\n\tohx2z2=ohx1z1; (*Rule \ -109*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, \ +98*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, \ ohx2z2);*)\n\tohy2z2=ohy1z1; (*Rule \ -111*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, \ +100*)\n\t(*EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, \ ohy2z2);*)\n\t(*} /*if calcOffDiagonalHessian */ *)\n\t(*#endif /* \ EREP_CALC_OFF_DIAGONAL_HESSIAN ]*/*)\n\t(*} /*calcDiagonalHessian \ */*)\n\t(*#endif /* EREP_CALC_DIAGONAL_HESSIAN ]*/*)\n\t(*} /*calcForce \ -*/*)\n\t(*#endif /* EREP_CALC_FORCE ]*/*)\n{Erep, fx1, fy1, fz1, fx2, fy2, \ -fz2, dhx1x1, dhy1y1, dhz1z1, dhx2x2, dhy2y2, dhz2z2, ohx1y1, ohx1z1, ohx1x2, \ -ohx1y2, ohx1z2, ohy1z1, ohy1x2, ohy1y2, ohy1z2, ohz1x2, ohz1y2, ohz1z2, \ -ohx2y2, ohx2z2, ohy2z2, ErepDistance}]\n"} +*/*)\n\t(*#endif /* EREP_CALC_FORCE ]*/*)\n\t(*SKIP_term: (void)0;*)\n{Erep, \ +fx1, fy1, fz1, fx2, fy2, fz2, dhx1x1, dhy1y1, dhz1z1, dhx2x2, dhy2y2, dhz2z2, \ +ohx1y1, ohx1z1, ohx1x2, ohx1y2, ohx1z2, ohy1z1, ohy1x2, ohy1y2, ohy1z2, \ +ohz1x2, ohz1y2, ohz1z2, ohx2y2, ohx2z2, ohy2z2, ErepDistance}]\n"} diff --git a/include/cando/chem/energy_functions/_Erep_termCode.cc b/include/cando/chem/energy_functions/_Erep_termCode.cc index b36e5160..dbf22f9c 100644 --- a/include/cando/chem/energy_functions/_Erep_termCode.cc +++ b/include/cando/chem/energy_functions/_Erep_termCode.cc @@ -1,115 +1,104 @@ // C-code + EREP_SET_PARAMETER(crep); EREP_SET_PARAMETER(I1); EREP_SET_PARAMETER(I2); - EREP_SET_PARAMETER(crep); + EREP_APPLY_ATOM_MASK(I1,I2); EREP_SET_POSITION(x1,I1,0); EREP_SET_POSITION(y1,I1,1); EREP_SET_POSITION(z1,I1,2); EREP_SET_POSITION(x2,I2,0); EREP_SET_POSITION(y2,I2,1); EREP_SET_POSITION(z2,I2,2); - tx22 = -x2; /* rule 10 */ - tx23 = -y2; /* rule 11 */ - tx24 = -z2; /* rule 12 */ - tx25 = tx22 + x1; /* rule 13 */ - tx26 = tx23 + y1; /* rule 14 */ - tx27 = tx24 + z1; /* rule 15 */ - tx28 = power2(tx25); /* rule 16 */ - tx29 = power2(tx26); /* rule 17 */ - tx30 = power2(tx27); /* rule 18 */ - tx31 = tx28 + tx29 + tx30; /* rule 19 */ - ErepDistance = mysqrt(tx31); /* rule 20 */ + tx1 = -x2; /* rule 11 */ + tx2 = -y2; /* rule 12 */ + tx3 = -z2; /* rule 13 */ + tx4 = tx1 + x1; /* rule 14 */ + tx5 = tx2 + y1; /* rule 15 */ + tx6 = tx3 + z1; /* rule 16 */ + tx7 = power2(tx4); /* rule 17 */ + tx8 = power2(tx5); /* rule 18 */ + tx9 = power2(tx6); /* rule 19 */ + tx10 = tx7 + tx8 + tx9; /* rule 20 */ + ErepDistance = mysqrt(tx10); /* rule 21 */ MAYBE_BAIL(ErepDistance); - tx32 = reciprocal(ErepDistance); /* rule 22 */ - Erep = crep*tx32; /* rule 23 */ + tx11 = Log(ErepDistance); /* rule 23 */ + Erep = crep*tx11; /* rule 24 */ EREP_ENERGY_ACCUMULATE(Erep); #ifdef EREP_CALC_FORCE //[ if ( calcForce ) { - tx43 = tx31; /* rule 27 */ - tx44 = tx32; /* rule 28 */ - tx45 = reciprocal(tx43); /* rule 29 */ - tx33 = tx44*tx45; /* rule 30 */ - tzz49 = crep*tx33; /* rule 31 */ - tzz52 = -tzz49; /* rule 32 */ - gx1 = tx25*tzz52; /* rule 33 */ - fx1 = -gx1; /* rule 34 */ + tx12 = reciprocal(tx10); /* rule 28 */ + gx1 = crep*tx12*tx4; /* rule 29 */ + fx1 = -gx1; /* rule 30 */ EREP_FORCE_ACCUMULATE(I1, 0, fx1 ); - gy1 = tx26*tzz52; /* rule 36 */ - fy1 = -gy1; /* rule 37 */ + gy1 = crep*tx12*tx5; /* rule 32 */ + fy1 = -gy1; /* rule 33 */ EREP_FORCE_ACCUMULATE(I1, 1, fy1 ); - gz1 = tx27*tzz52; /* rule 39 */ - fz1 = -gz1; /* rule 40 */ + gz1 = crep*tx12*tx6; /* rule 35 */ + fz1 = -gz1; /* rule 36 */ EREP_FORCE_ACCUMULATE(I1, 2, fz1 ); - gx2 = tx25*tzz49; /* rule 42 */ - fx2 = -gx2; /* rule 43 */ + gx2 = fx1; /* rule 38 */ + fx2 = -gx2; /* rule 39 */ EREP_FORCE_ACCUMULATE(I2, 0, fx2 ); - gy2 = tx26*tzz49; /* rule 45 */ - fy2 = -gy2; /* rule 46 */ + gy2 = fy1; /* rule 41 */ + fy2 = -gy2; /* rule 42 */ EREP_FORCE_ACCUMULATE(I2, 1, fy2 ); - gz2 = tx27*tzz49; /* rule 48 */ - fz2 = -gz2; /* rule 49 */ + gz2 = fz1; /* rule 44 */ + fz2 = -gz2; /* rule 45 */ EREP_FORCE_ACCUMULATE(I2, 2, fz2 ); #ifdef EREP_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx46 = power2(tx43); /* rule 53 */ - tx47 = reciprocal(tx46); /* rule 54 */ - tx34 = tx44*tx47; /* rule 55 */ - tx35 = tzz52; /* rule 56 */ - tzz48 = crep*tx34; /* rule 57 */ - tzz50 = 3*tzz48; /* rule 58 */ - tx36 = tx28*tzz50; /* rule 59 */ - dhx1x1 = tx35 + tx36; /* rule 60 */ + tx13 = power2(tx12); /* rule 49 */ + tx14 = crep*tx12; /* rule 50 */ + tx15 = -2.*crep*tx13*tx7; /* rule 51 */ + dhx1x1 = tx14 + tx15; /* rule 52 */ EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx37 = tx29*tzz50; /* rule 62 */ - dhy1y1 = tx35 + tx37; /* rule 63 */ + tx16 = -2.*crep*tx13*tx8; /* rule 54 */ + dhy1y1 = tx14 + tx16; /* rule 55 */ EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx38 = tx30*tzz50; /* rule 65 */ - dhz1z1 = tx35 + tx38; /* rule 66 */ + tx17 = -2.*crep*tx13*tx9; /* rule 57 */ + dhz1z1 = tx14 + tx17; /* rule 58 */ EREP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - dhx2x2 = dhx1x1; /* rule 68 */ + dhx2x2 = dhx1x1; /* rule 60 */ EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - dhy2y2 = dhy1y1; /* rule 70 */ + dhy2y2 = dhy1y1; /* rule 62 */ EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - dhz2z2 = dhz1z1; /* rule 72 */ + dhz2z2 = dhz1z1; /* rule 64 */ EREP_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); #ifdef EREP_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - ohx1y1 = tx25*tx26*tzz50; /* rule 76 */ + ohx1y1 = -2.*crep*tx13*tx4*tx5; /* rule 68 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tzz53 = tx27*tzz50; /* rule 78 */ - ohx1z1 = tx25*tzz53; /* rule 79 */ + ohx1z1 = -2.*crep*tx13*tx4*tx6; /* rule 70 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx39 = tzz49; /* rule 81 */ - tzz51 = -3*tzz48; /* rule 82 */ - tx40 = tx28*tzz51; /* rule 83 */ - ohx1x2 = tx39 + tx40; /* rule 84 */ + tx18 = -tx14; /* rule 72 */ + tx19 = 2.*crep*tx13*tx7; /* rule 73 */ + ohx1x2 = tx18 + tx19; /* rule 74 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tzz54 = tx26*tzz51; /* rule 86 */ - ohx1y2 = tx25*tzz54; /* rule 87 */ + ohx1y2 = 2.*crep*tx13*tx4*tx5; /* rule 76 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - ohx1z2 = tx25*tx27*tzz51; /* rule 89 */ + ohx1z2 = 2.*crep*tx13*tx4*tx6; /* rule 78 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - ohy1z1 = tx26*tzz53; /* rule 91 */ + ohy1z1 = -2.*crep*tx13*tx5*tx6; /* rule 80 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - ohy1x2 = ohx1y2; /* rule 93 */ + ohy1x2 = ohx1y2; /* rule 82 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx41 = tx29*tzz51; /* rule 95 */ - ohy1y2 = tx39 + tx41; /* rule 96 */ + tx20 = 2.*crep*tx13*tx8; /* rule 84 */ + ohy1y2 = tx18 + tx20; /* rule 85 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - ohy1z2 = tx27*tzz54; /* rule 98 */ + ohy1z2 = 2.*crep*tx13*tx5*tx6; /* rule 87 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - ohz1x2 = ohx1z2; /* rule 100 */ + ohz1x2 = ohx1z2; /* rule 89 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - ohz1y2 = ohy1z2; /* rule 102 */ + ohz1y2 = ohy1z2; /* rule 91 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx42 = tx30*tzz51; /* rule 104 */ - ohz1z2 = tx39 + tx42; /* rule 105 */ + tx21 = 2.*crep*tx13*tx9; /* rule 93 */ + ohz1z2 = tx18 + tx21; /* rule 94 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - ohx2y2 = ohx1y1; /* rule 107 */ + ohx2y2 = ohx1y1; /* rule 96 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - ohx2z2 = ohx1z1; /* rule 109 */ + ohx2z2 = ohx1z1; /* rule 98 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - ohy2z2 = ohy1z1; /* rule 111 */ + ohy2z2 = ohy1z1; /* rule 100 */ EREP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); } /*if calcOffDiagonalHessian */ #endif /* EREP_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -117,3 +106,4 @@ #endif /* EREP_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* EREP_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_Erep_termDeclares.cc b/include/cando/chem/energy_functions/_Erep_termDeclares.cc index bc8c3714..856781a9 100644 --- a/include/cando/chem/energy_functions/_Erep_termDeclares.cc +++ b/include/cando/chem/energy_functions/_Erep_termDeclares.cc @@ -35,39 +35,27 @@ DECLARE_FLOAT(ohy2z2); DECLARE_FLOAT(ohz1x2); DECLARE_FLOAT(ohz1y2); DECLARE_FLOAT(ohz1z2); -DECLARE_FLOAT(tx22); -DECLARE_FLOAT(tx23); -DECLARE_FLOAT(tx24); -DECLARE_FLOAT(tx25); -DECLARE_FLOAT(tx26); -DECLARE_FLOAT(tx27); -DECLARE_FLOAT(tx28); -DECLARE_FLOAT(tx29); -DECLARE_FLOAT(tx30); -DECLARE_FLOAT(tx31); -DECLARE_FLOAT(tx32); -DECLARE_FLOAT(tx33); -DECLARE_FLOAT(tx34); -DECLARE_FLOAT(tx35); -DECLARE_FLOAT(tx36); -DECLARE_FLOAT(tx37); -DECLARE_FLOAT(tx38); -DECLARE_FLOAT(tx39); -DECLARE_FLOAT(tx40); -DECLARE_FLOAT(tx41); -DECLARE_FLOAT(tx42); -DECLARE_FLOAT(tx43); -DECLARE_FLOAT(tx44); -DECLARE_FLOAT(tx45); -DECLARE_FLOAT(tx46); -DECLARE_FLOAT(tx47); -DECLARE_FLOAT(tzz48); -DECLARE_FLOAT(tzz49); -DECLARE_FLOAT(tzz50); -DECLARE_FLOAT(tzz51); -DECLARE_FLOAT(tzz52); -DECLARE_FLOAT(tzz53); -DECLARE_FLOAT(tzz54); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx9); #endif diff --git a/include/cando/chem/energy_functions/_FixedNonbond_debugEvalDeclares.cc b/include/cando/chem/energy_functions/_FixedNonbond_debugEvalDeclares.cc index f5278ee6..4f9b41a2 100644 --- a/include/cando/chem/energy_functions/_FixedNonbond_debugEvalDeclares.cc +++ b/include/cando/chem/energy_functions/_FixedNonbond_debugEvalDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _FixedNonbond_debugEvalDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // DEFINE_EVAL struct { double x1; diff --git a/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSerialize.cc b/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSerialize.cc index c1ae90ed..e39ee742 100644 --- a/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSerialize.cc +++ b/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSerialize.cc @@ -1,28 +1,3 @@ -/* - File: _FixedNonbond_debugEvalSerialize.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // XML_EVAL node->attributeIfNotDefault("evalx1", this->eval.x1, 0.0 ); node->attributeIfNotDefault("evaly1", this->eval.y1, 0.0 ); @@ -46,3 +21,4 @@ This is an open source license for the CANDO software from Temple University, bu node->attributeIfNotDefault("evalohx1z1", this->eval.ohx1z1, 0.0 ); node->attributeIfNotDefault("evalohy1z1", this->eval.ohy1z1, 0.0 ); node->attributeIfNotDefault("evalfixedNonbondDistance", this->eval.fixedNonbondDistance, 0.0 ); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSet.cc b/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSet.cc index 61e8563e..5a67e886 100644 --- a/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSet.cc +++ b/include/cando/chem/energy_functions/_FixedNonbond_debugEvalSet.cc @@ -1,28 +1,3 @@ -/* - File: _FixedNonbond_debugEvalSet.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // SET_EVAL EVAL_SET(x1, x1); EVAL_SET(y1, y1); @@ -46,3 +21,4 @@ This is an open source license for the CANDO software from Temple University, bu EVAL_SET(ohx1z1, ohx1z1); EVAL_SET(ohy1z1, ohy1z1); EVAL_SET(fixedNonbondDistance, fixedNonbondDistance); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_FixedNonbond_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_FixedNonbond_debugFiniteDifference.cc index 009cbc0a..ad8cc99e 100644 --- a/include/cando/chem/energy_functions/_FixedNonbond_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_FixedNonbond_debugFiniteDifference.cc @@ -1,83 +1,58 @@ -/* - File: _FixedNonbond_debugFiniteDifference.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(-delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), fx1, index); TEST_FORCE( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), fy1, index); TEST_FORCE( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), fz1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(-delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(delta2 + x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(-delta2 + x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(delta2 + x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(delta2 + x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(-delta2 + x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(delta2 + x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), ohx1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, xf, yf, zf, dA, dC, dQ1Q2), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, delta2 + y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, -delta2 + y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, delta2 + y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), ohy1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_FixedNonbond, delta2*2.0, -(x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), -(x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, z1, xf, yf, zf, dA, dC, dQ1Q2), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, xf, yf, zf, dA, dC, dQ1Q2), dhz1z1, index); diff --git a/include/cando/chem/energy_functions/_FixedNonbond_termCode.cc b/include/cando/chem/energy_functions/_FixedNonbond_termCode.cc index 8f51bdc4..3c1ae5a9 100644 --- a/include/cando/chem/energy_functions/_FixedNonbond_termCode.cc +++ b/include/cando/chem/energy_functions/_FixedNonbond_termCode.cc @@ -1,135 +1,110 @@ -/* - File: _FixedNonbond_termCode.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // C-code // FNONBOND_SET_PARAMETER(xf); // FNONBOND_SET_PARAMETER(yf); // FNONBOND_SET_PARAMETER(zf); - // FNONBOND_SET_PARAMETER(I1); // FNONBOND_SET_PARAMETER(dQ1Q2); // FNONBOND_SET_PARAMETER(dA); // FNONBOND_SET_PARAMETER(dC); + // FNONBOND_SET_PARAMETER(I1); FNONBOND_SET_POSITION(x1,I1,0); FNONBOND_SET_POSITION(y1,I1,1); FNONBOND_SET_POSITION(z1,I1,2); - tx52 = -xf; /* rule 11 */ - tx53 = -yf; /* rule 12 */ - tx54 = -zf; /* rule 13 */ - tx55 = tx52 + x1; /* rule 14 */ - tx56 = tx53 + y1; /* rule 15 */ - tx57 = tx54 + z1; /* rule 16 */ - tx58 = power2(tx55); /* rule 17 */ - tx59 = power2(tx56); /* rule 18 */ - tx60 = power2(tx57); /* rule 19 */ - tx61 = tx58 + tx59 + tx60; /* rule 20 */ - NonbondDistance = mysqrt(tx61); /* rule 21 */ - tx114 = reciprocal(tx61); /* rule 22 */ - tx112 = power2(tx114); /* rule 23 */ - tx113 = tx114; /* rule 24 */ - tx103 = tx112*tx113; /* rule 25 */ - tx62 = power2(tx103); /* rule 26 */ - tx104 = power2(tx113); /* rule 27 */ - tx105 = tx113; /* rule 28 */ - tx63 = tx104*tx105; /* rule 29 */ - tx64 = dA*tx62; /* rule 30 */ - tx65 = -(dC*tx63); /* rule 31 */ - Efvdw = tx64 + tx65; /* rule 32 */ + tx1 = -xf; /* rule 11 */ + tx2 = -yf; /* rule 12 */ + tx3 = -zf; /* rule 13 */ + tx4 = tx1 + x1; /* rule 14 */ + tx5 = tx2 + y1; /* rule 15 */ + tx6 = tx3 + z1; /* rule 16 */ + tx7 = power2(tx4); /* rule 17 */ + tx8 = power2(tx5); /* rule 18 */ + tx9 = power2(tx6); /* rule 19 */ + tx10 = tx7 + tx8 + tx9; /* rule 20 */ + NonbondDistance = mysqrt(tx10); /* rule 21 */ + tx63 = reciprocal(tx10); /* rule 22 */ + tx61 = power2(tx63); /* rule 23 */ + tx62 = tx63; /* rule 24 */ + tx52 = tx61*tx62; /* rule 25 */ + tx11 = power2(tx52); /* rule 26 */ + tx53 = power2(tx62); /* rule 27 */ + tx54 = tx62; /* rule 28 */ + tx12 = tx53*tx54; /* rule 29 */ + tx13 = dA*tx11; /* rule 30 */ + tx14 = -(dC*tx12); /* rule 31 */ + Efvdw = tx13 + tx14; /* rule 32 */ FNONBOND_EFVDW_ENERGY_ACCUMULATE(Efvdw); - tx66 = reciprocal(NonbondDistance); /* rule 34 */ - Efeel = dQ1Q2*tx66; /* rule 35 */ + tx15 = reciprocal(NonbondDistance); /* rule 34 */ + Efeel = dQ1Q2*tx15; /* rule 35 */ FNONBOND_EFEEL_ENERGY_ACCUMULATE(Efeel); Energy = Efeel + Efvdw; /* rule 37 */ FNONBOND_ENERGY_ACCUMULATE(Energy); #ifdef FNONBOND_CALC_FORCE //[ if ( calcForce ) { - tx106 = power2(tx112); /* rule 41 */ - tx67 = tx103*tx106; /* rule 42 */ - tx68 = power2(tx104); /* rule 43 */ - tx107 = tx61; /* rule 44 */ - tx108 = tx66; /* rule 45 */ - tx109 = reciprocal(tx107); /* rule 46 */ - tx69 = tx108*tx109; /* rule 47 */ - tx70 = -12.*dA*tx55*tx67; /* rule 48 */ - tx71 = 6.*dC*tx55*tx68; /* rule 49 */ - tx72 = -(dQ1Q2*tx55*tx69); /* rule 50 */ - gx1 = tx70 + tx71 + tx72; /* rule 51 */ + tx55 = power2(tx61); /* rule 41 */ + tx16 = tx52*tx55; /* rule 42 */ + tx17 = power2(tx53); /* rule 43 */ + tx56 = tx10; /* rule 44 */ + tx57 = tx15; /* rule 45 */ + tx58 = reciprocal(tx56); /* rule 46 */ + tx18 = tx57*tx58; /* rule 47 */ + tx19 = -12.*dA*tx16*tx4; /* rule 48 */ + tx20 = 6.*dC*tx17*tx4; /* rule 49 */ + tx21 = -(dQ1Q2*tx18*tx4); /* rule 50 */ + gx1 = tx19 + tx20 + tx21; /* rule 51 */ fx1 = -gx1; /* rule 52 */ FNONBOND_FORCE_ACCUMULATE(I1, 0, fx1 ); - tx73 = -12.*dA*tx56*tx67; /* rule 54 */ - tx74 = 6.*dC*tx56*tx68; /* rule 55 */ - tx75 = -(dQ1Q2*tx56*tx69); /* rule 56 */ - gy1 = tx73 + tx74 + tx75; /* rule 57 */ + tx22 = -12.*dA*tx16*tx5; /* rule 54 */ + tx23 = 6.*dC*tx17*tx5; /* rule 55 */ + tx24 = -(dQ1Q2*tx18*tx5); /* rule 56 */ + gy1 = tx22 + tx23 + tx24; /* rule 57 */ fy1 = -gy1; /* rule 58 */ FNONBOND_FORCE_ACCUMULATE(I1, 1, fy1 ); - tx76 = -12.*dA*tx57*tx67; /* rule 60 */ - tx77 = 6.*dC*tx57*tx68; /* rule 61 */ - tx78 = -(dQ1Q2*tx57*tx69); /* rule 62 */ - gz1 = tx76 + tx77 + tx78; /* rule 63 */ + tx25 = -12.*dA*tx16*tx6; /* rule 60 */ + tx26 = 6.*dC*tx17*tx6; /* rule 61 */ + tx27 = -(dQ1Q2*tx18*tx6); /* rule 62 */ + gz1 = tx25 + tx26 + tx27; /* rule 63 */ fz1 = -gz1; /* rule 64 */ FNONBOND_FORCE_ACCUMULATE(I1, 2, fz1 ); #ifdef FNONBOND_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx79 = power2(tx106); /* rule 68 */ - tx80 = tx103*tx104; /* rule 69 */ - tx110 = power2(tx107); /* rule 70 */ - tx111 = reciprocal(tx110); /* rule 71 */ - tx81 = tx108*tx111; /* rule 72 */ - tx82 = -12.*dA*tx67; /* rule 73 */ - tx83 = 6.*dC*tx68; /* rule 74 */ - tx84 = -(dQ1Q2*tx69); /* rule 75 */ - tx85 = 168*dA*tx58*tx79; /* rule 76 */ - tx86 = -48*dC*tx58*tx80; /* rule 77 */ - tx87 = 3*dQ1Q2*tx58*tx81; /* rule 78 */ - dhx1x1 = tx82 + tx83 + tx84 + tx85 + tx86 + tx87; /* rule 79 */ + tx28 = power2(tx55); /* rule 68 */ + tx29 = tx52*tx53; /* rule 69 */ + tx59 = power2(tx56); /* rule 70 */ + tx60 = reciprocal(tx59); /* rule 71 */ + tx30 = tx57*tx60; /* rule 72 */ + tx31 = -12.*dA*tx16; /* rule 73 */ + tx32 = 6.*dC*tx17; /* rule 74 */ + tx33 = -(dQ1Q2*tx18); /* rule 75 */ + tx34 = 168*dA*tx28*tx7; /* rule 76 */ + tx35 = -48*dC*tx29*tx7; /* rule 77 */ + tx36 = 3*dQ1Q2*tx30*tx7; /* rule 78 */ + dhx1x1 = tx31 + tx32 + tx33 + tx34 + tx35 + tx36; /* rule 79 */ FNONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx88 = 168*dA*tx59*tx79; /* rule 81 */ - tx89 = -48*dC*tx59*tx80; /* rule 82 */ - tx90 = 3*dQ1Q2*tx59*tx81; /* rule 83 */ - dhy1y1 = tx82 + tx83 + tx84 + tx88 + tx89 + tx90; /* rule 84 */ + tx37 = 168*dA*tx28*tx8; /* rule 81 */ + tx38 = -48*dC*tx29*tx8; /* rule 82 */ + tx39 = 3*dQ1Q2*tx30*tx8; /* rule 83 */ + dhy1y1 = tx31 + tx32 + tx33 + tx37 + tx38 + tx39; /* rule 84 */ FNONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx91 = 168*dA*tx60*tx79; /* rule 86 */ - tx92 = -48*dC*tx60*tx80; /* rule 87 */ - tx93 = 3*dQ1Q2*tx60*tx81; /* rule 88 */ - dhz1z1 = tx82 + tx83 + tx84 + tx91 + tx92 + tx93; /* rule 89 */ + tx40 = 168*dA*tx28*tx9; /* rule 86 */ + tx41 = -48*dC*tx29*tx9; /* rule 87 */ + tx42 = 3*dQ1Q2*tx30*tx9; /* rule 88 */ + dhz1z1 = tx31 + tx32 + tx33 + tx40 + tx41 + tx42; /* rule 89 */ FNONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); #ifdef FNONBOND_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - tx94 = 168*dA*tx55*tx56*tx79; /* rule 93 */ - tx95 = -48*dC*tx55*tx56*tx80; /* rule 94 */ - tx96 = 3*dQ1Q2*tx55*tx56*tx81; /* rule 95 */ - ohx1y1 = tx94 + tx95 + tx96; /* rule 96 */ + tx43 = 168*dA*tx28*tx4*tx5; /* rule 93 */ + tx44 = -48*dC*tx29*tx4*tx5; /* rule 94 */ + tx45 = 3*dQ1Q2*tx30*tx4*tx5; /* rule 95 */ + ohx1y1 = tx43 + tx44 + tx45; /* rule 96 */ FNONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tx97 = 168*dA*tx55*tx57*tx79; /* rule 98 */ - tx98 = -48*dC*tx55*tx57*tx80; /* rule 99 */ - tx99 = 3*dQ1Q2*tx55*tx57*tx81; /* rule 100 */ - ohx1z1 = tx97 + tx98 + tx99; /* rule 101 */ + tx46 = 168*dA*tx28*tx4*tx6; /* rule 98 */ + tx47 = -48*dC*tx29*tx4*tx6; /* rule 99 */ + tx48 = 3*dQ1Q2*tx30*tx4*tx6; /* rule 100 */ + ohx1z1 = tx46 + tx47 + tx48; /* rule 101 */ FNONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx100 = 168*dA*tx56*tx57*tx79; /* rule 103 */ - tx101 = -48*dC*tx56*tx57*tx80; /* rule 104 */ - tx102 = 3*dQ1Q2*tx56*tx57*tx81; /* rule 105 */ - ohy1z1 = tx100 + tx101 + tx102; /* rule 106 */ + tx49 = 168*dA*tx28*tx5*tx6; /* rule 103 */ + tx50 = -48*dC*tx29*tx5*tx6; /* rule 104 */ + tx51 = 3*dQ1Q2*tx30*tx5*tx6; /* rule 105 */ + ohy1z1 = tx49 + tx50 + tx51; /* rule 106 */ FNONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); } /*if calcOffDiagonalHessian */ #endif /* FNONBOND_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -137,3 +112,4 @@ This is an open source license for the CANDO software from Temple University, bu #endif /* FNONBOND_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* FNONBOND_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_FixedNonbond_termDeclares.cc b/include/cando/chem/energy_functions/_FixedNonbond_termDeclares.cc index 6b67814a..354b7558 100644 --- a/include/cando/chem/energy_functions/_FixedNonbond_termDeclares.cc +++ b/include/cando/chem/energy_functions/_FixedNonbond_termDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _FixedNonbond_termDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ #if USE_EXPLICIT_DECLARES // declare variables DECLARE_FLOAT(dhx1x1); @@ -42,21 +17,53 @@ DECLARE_FLOAT(NonbondDistance); DECLARE_FLOAT(ohx1y1); DECLARE_FLOAT(ohx1z1); DECLARE_FLOAT(ohy1z1); -DECLARE_FLOAT(tx100); -DECLARE_FLOAT(tx101); -DECLARE_FLOAT(tx102); -DECLARE_FLOAT(tx103); -DECLARE_FLOAT(tx104); -DECLARE_FLOAT(tx105); -DECLARE_FLOAT(tx106); -DECLARE_FLOAT(tx107); -DECLARE_FLOAT(tx108); -DECLARE_FLOAT(tx109); -DECLARE_FLOAT(tx110); -DECLARE_FLOAT(tx111); -DECLARE_FLOAT(tx112); -DECLARE_FLOAT(tx113); -DECLARE_FLOAT(tx114); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx45); +DECLARE_FLOAT(tx46); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx51); DECLARE_FLOAT(tx52); DECLARE_FLOAT(tx53); DECLARE_FLOAT(tx54); @@ -65,46 +72,14 @@ DECLARE_FLOAT(tx56); DECLARE_FLOAT(tx57); DECLARE_FLOAT(tx58); DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx6); DECLARE_FLOAT(tx60); DECLARE_FLOAT(tx61); DECLARE_FLOAT(tx62); DECLARE_FLOAT(tx63); -DECLARE_FLOAT(tx64); -DECLARE_FLOAT(tx65); -DECLARE_FLOAT(tx66); -DECLARE_FLOAT(tx67); -DECLARE_FLOAT(tx68); -DECLARE_FLOAT(tx69); -DECLARE_FLOAT(tx70); -DECLARE_FLOAT(tx71); -DECLARE_FLOAT(tx72); -DECLARE_FLOAT(tx73); -DECLARE_FLOAT(tx74); -DECLARE_FLOAT(tx75); -DECLARE_FLOAT(tx76); -DECLARE_FLOAT(tx77); -DECLARE_FLOAT(tx78); -DECLARE_FLOAT(tx79); -DECLARE_FLOAT(tx80); -DECLARE_FLOAT(tx81); -DECLARE_FLOAT(tx82); -DECLARE_FLOAT(tx83); -DECLARE_FLOAT(tx84); -DECLARE_FLOAT(tx85); -DECLARE_FLOAT(tx86); -DECLARE_FLOAT(tx87); -DECLARE_FLOAT(tx88); -DECLARE_FLOAT(tx89); -DECLARE_FLOAT(tx90); -DECLARE_FLOAT(tx91); -DECLARE_FLOAT(tx92); -DECLARE_FLOAT(tx93); -DECLARE_FLOAT(tx94); -DECLARE_FLOAT(tx95); -DECLARE_FLOAT(tx96); -DECLARE_FLOAT(tx97); -DECLARE_FLOAT(tx98); -DECLARE_FLOAT(tx99); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx9); #endif diff --git a/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalDeclares.cc b/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalDeclares.cc index b8c0312a..78ab4891 100644 --- a/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalDeclares.cc +++ b/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _ImproperRestraint_debugEvalDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // DEFINE_EVAL struct { double x1; diff --git a/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSerialize.cc b/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSerialize.cc index cfb3e238..a9776f33 100644 --- a/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSerialize.cc +++ b/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSerialize.cc @@ -1,28 +1,3 @@ -/* - File: _ImproperRestraint_debugEvalSerialize.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // XML_EVAL node->attributeIfNotDefault("evalx1", this->eval.x1, 0.0 ); node->attributeIfNotDefault("evaly1", this->eval.y1, 0.0 ); @@ -131,3 +106,4 @@ This is an open source license for the CANDO software from Temple University, bu node->attributeIfNotDefault("evalohx4z4", this->eval.ohx4z4, 0.0 ); node->attributeIfNotDefault("evalohy4z4", this->eval.ohy4z4, 0.0 ); node->attributeIfNotDefault("evalPhi", this->eval.Phi, 0.0 ); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSet.cc b/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSet.cc index cb6de72b..161e2555 100644 --- a/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSet.cc +++ b/include/cando/chem/energy_functions/_ImproperRestraint_debugEvalSet.cc @@ -1,28 +1,3 @@ -/* - File: _ImproperRestraint_debugEvalSet.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // SET_EVAL EVAL_SET(x1, x1); EVAL_SET(y1, y1); @@ -131,3 +106,4 @@ This is an open source license for the CANDO software from Temple University, bu EVAL_SET(ohx4z4, ohx4z4); EVAL_SET(ohy4z4, ohy4z4); EVAL_SET(Phi, Phi); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_ImproperRestraint_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_ImproperRestraint_debugFiniteDifference.cc index c41d2477..8fe59587 100644 --- a/include/cando/chem/energy_functions/_ImproperRestraint_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_ImproperRestraint_debugFiniteDifference.cc @@ -1,686 +1,661 @@ -/* - File: _ImproperRestraint_debugFiniteDifference.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), fx1, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), fy1, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), fz1, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), fx2, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), fy2, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), fz2, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), fx3, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), fy3, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), fz3, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), fx4, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), fy4, index); TEST_FORCE( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), fz4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), ohx1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohx1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohx1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohx1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohx1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(-delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohx1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohy1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohy1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohy1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), ohy1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), ohy1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohy1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohy1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohy1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohy1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohy1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), dhz1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohz1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohz1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), ohz1z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), ohz1x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohz1y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohz1z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohz1x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohz1y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohz1z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), dhx2x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), ohx2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), ohx2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohx2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohx2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohx2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohx2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohx2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), dhy2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), ohy2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), ohy2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohy2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohy2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohy2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohy2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohy2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, z4, K, L, U), dhz2z2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), ohz2x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohz2y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohz2z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohz2x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohz2y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohz2z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, z4, K, L, U), dhx3x3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, delta2 + y3, z3, x4, y4, z4, K, L, U), ohx3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, delta2 + z3, x4, y4, z4, K, L, U), ohx3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, delta2 + x4, y4, z4, K, L, U), ohx3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, delta2 + y4, z4, K, L, U), ohx3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, -delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, delta2 + x3, y3, z3, x4, y4, delta2 + z4, K, L, U), ohx3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, z4, K, L, U), dhy3y3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, delta2 + z3, x4, y4, z4, K, L, U), ohy3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, delta2 + x4, y4, z4, K, L, U), ohy3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, delta2 + y4, z4, K, L, U), ohy3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, -delta2 + y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, delta2 + y3, z3, x4, y4, delta2 + z4, K, L, U), ohy3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, z4, K, L, U), dhz3z3, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, delta2 + x4, y4, z4, K, L, U), ohz3x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, delta2 + y4, z4, K, L, U), ohz3y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, -delta2 + z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, delta2 + z3, x4, y4, delta2 + z4, K, L, U), ohz3z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, z4, K, L, U), dhx4x4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, delta2 + y4, z4, K, L, U), ohx4y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, -delta2 + x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, delta2 + x4, y4, delta2 + z4, K, L, U), ohx4z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, z4, K, L, U), dhy4y4, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, -delta2 + y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, delta2 + y4, delta2 + z4, K, L, U), ohy4z4, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_ImproperRestraint, delta2*2.0, -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), -(x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, -delta2 + z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, K, L, U), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, delta2 + z4, K, L, U), dhz4z4, index); diff --git a/include/cando/chem/energy_functions/_ImproperRestraint_termCode.cc b/include/cando/chem/energy_functions/_ImproperRestraint_termCode.cc index e4194492..6012c0ac 100644 --- a/include/cando/chem/energy_functions/_ImproperRestraint_termCode.cc +++ b/include/cando/chem/energy_functions/_ImproperRestraint_termCode.cc @@ -1,28 +1,3 @@ -/* - File: _ImproperRestraint_termCode.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // C-code IMPROPER_RESTRAINT_SET_PARAMETER(K); IMPROPER_RESTRAINT_SET_PARAMETER(U); @@ -31,6 +6,7 @@ This is an open source license for the CANDO software from Temple University, bu IMPROPER_RESTRAINT_SET_PARAMETER(I2); IMPROPER_RESTRAINT_SET_PARAMETER(I3); IMPROPER_RESTRAINT_SET_PARAMETER(I4); + IMPROPER_RESTRAINT_APPLY_ATOM_MASK(I1,I2,I3,I4); IMPROPER_RESTRAINT_SET_POSITION(x1,I1,0); IMPROPER_RESTRAINT_SET_POSITION(y1,I1,1); IMPROPER_RESTRAINT_SET_POSITION(z1,I1,2); @@ -135,83 +111,83 @@ ohx4y4= 0.0; ohx4z4= 0.0; ohy4z4= 0.0; */ - tx916 = -(x2*y1); /* rule 21 */ - tx917 = x3*y1; /* rule 22 */ - tx918 = x1*y2; /* rule 23 */ - tx919 = -(x3*y2); /* rule 24 */ - tx920 = -(x1*y3); /* rule 25 */ - tx921 = x2*y3; /* rule 26 */ - tx922 = x2*z1; /* rule 27 */ - tx923 = -(x3*z1); /* rule 28 */ - tx924 = -(y2*z1); /* rule 29 */ - tx925 = y3*z1; /* rule 30 */ - tx926 = -(x1*z2); /* rule 31 */ - tx927 = x3*z2; /* rule 32 */ - tx928 = y1*z2; /* rule 33 */ - tx929 = -(y3*z2); /* rule 34 */ - tx930 = x1*z3; /* rule 35 */ - tx931 = -(x2*z3); /* rule 36 */ - tx932 = -(y1*z3); /* rule 37 */ - tx933 = y2*z3; /* rule 38 */ - tx934 = tx916 + tx917 + tx918 + tx919 + tx920 + tx921; /* rule 39 */ - tx935 = tx922 + tx923 + tx926 + tx927 + tx930 + tx931; /* rule 40 */ - tx936 = tx924 + tx925 + tx928 + tx929 + tx932 + tx933; /* rule 41 */ - tx937 = power2(tx934); /* rule 42 */ - tx938 = power2(tx935); /* rule 43 */ - tx939 = power2(tx936); /* rule 44 */ - tx940 = tx937 + tx938 + tx939; /* rule 45 */ - LenA = mysqrt(tx940); /* rule 46 */ - tx941 = x4*y2; /* rule 47 */ - tx942 = -(x4*y3); /* rule 48 */ - tx943 = -(x2*y4); /* rule 49 */ - tx944 = x3*y4; /* rule 50 */ - tx945 = -(x4*z2); /* rule 51 */ - tx946 = y4*z2; /* rule 52 */ - tx947 = x4*z3; /* rule 53 */ - tx948 = -(y4*z3); /* rule 54 */ - tx949 = x2*z4; /* rule 55 */ - tx950 = -(x3*z4); /* rule 56 */ - tx951 = -(y2*z4); /* rule 57 */ - tx952 = y3*z4; /* rule 58 */ - tx953 = tx919 + tx921 + tx941 + tx942 + tx943 + tx944; /* rule 59 */ - tx954 = tx927 + tx931 + tx945 + tx947 + tx949 + tx950; /* rule 60 */ - tx955 = tx929 + tx933 + tx946 + tx948 + tx951 + tx952; /* rule 61 */ - tx956 = power2(tx953); /* rule 62 */ - tx957 = power2(tx954); /* rule 63 */ - tx958 = power2(tx955); /* rule 64 */ - tx959 = tx956 + tx957 + tx958; /* rule 65 */ - LenB = mysqrt(tx959); /* rule 66 */ - ReciprocalLenA = reciprocal(LenA); /* rule 67 */ - ReciprocalLenB = reciprocal(LenB); /* rule 68 */ - if (fabs(LenA)0.1,Phi=ArcSin[SinPhi], Phi=ArcCos[CosPhi]*Sign[SinPhi]];*/ @@ -244,6 +220,7 @@ If[ U<=L && ((Phi<=U)||(Phi>=L)), PhiShift = TWOPI; ]; ];*/ + if ( U<=L && ((Phi<=U)||(Phi>=L))) { RestraintActive = true; UShift = TWOPI; @@ -255,1060 +232,1060 @@ if ( U<=L && ((Phi<=U)||(Phi>=L))) { } /*If[RestraintActive,*/ if (RestraintActive ) { - tx982 = -L; /* rule 111 */ - tx983 = tx982 + U + UShift; /* rule 112 */ - tx984 = Phi + PhiShift + tx982; /* rule 113 */ - tx985 = reciprocal(tx983); /* rule 114 */ - Psi = TWOPI*tx984*tx985; /* rule 115 */ - tx986 = Cos(Psi); /* rule 116 */ - tx987 = -tx986; /* rule 117 */ - tx988 = 1 + tx987; /* rule 118 */ - tx1831 = power2(tx988); /* rule 119 */ - tx989 = tx1831*tx988; /* rule 120 */ - Energy = EraseLinearDihedral*K*tx989; /* rule 121 */ + tx67 = -L; /* rule 112 */ + tx68 = tx67 + U + UShift; /* rule 113 */ + tx69 = Phi + PhiShift + tx67; /* rule 114 */ + tx70 = reciprocal(tx68); /* rule 115 */ + Psi = TWOPI*tx69*tx70; /* rule 116 */ + tx71 = Cos(Psi); /* rule 117 */ + tx72 = -tx71; /* rule 118 */ + tx73 = 1 + tx72; /* rule 119 */ + tx916 = power2(tx73); /* rule 120 */ + tx74 = tx73*tx916; /* rule 121 */ + Energy = EraseLinearDihedral*K*tx74; /* rule 122 */ IMPROPER_RESTRAINT_ENERGY_ACCUMULATE(Energy); #ifdef IMPROPER_RESTRAINT_CALC_FORCE //[ if (calcForce ) { - tx990 = tx1831; /* rule 125 */ - tx991 = Sin(Psi); /* rule 126 */ - DEImproperRestraintDPhi = 3*EraseLinearDihedral*K*TWOPI*tx985*tx990*tx991; /* rule 127 */ - tx992 = reciprocal(tx940); /* rule 128 */ - gx1 = -(DEImproperRestraintDPhi*tx936*tx980*tx992); /* rule 129 */ - fx1 = -gx1; /* rule 130 */ + tx75 = tx916; /* rule 126 */ + tx76 = Sin(Psi); /* rule 127 */ + DEImproperRestraintDPhi = 3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76; /* rule 128 */ + tx77 = reciprocal(tx25); /* rule 129 */ + gx1 = -(DEImproperRestraintDPhi*tx21*tx65*tx77); /* rule 130 */ + fx1 = -gx1; /* rule 131 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 ); - gy1 = -(DEImproperRestraintDPhi*tx935*tx980*tx992); /* rule 132 */ - fy1 = -gy1; /* rule 133 */ + gy1 = -(DEImproperRestraintDPhi*tx20*tx65*tx77); /* rule 133 */ + fy1 = -gy1; /* rule 134 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 ); - gz1 = -(DEImproperRestraintDPhi*tx934*tx980*tx992); /* rule 135 */ - fz1 = -gz1; /* rule 136 */ + gz1 = -(DEImproperRestraintDPhi*tx19*tx65*tx77); /* rule 136 */ + fz1 = -gz1; /* rule 137 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 ); - tx993 = -x2; /* rule 138 */ - tx994 = -y2; /* rule 139 */ - tx995 = -z2; /* rule 140 */ - tx996 = tx993 + x1; /* rule 141 */ - tx997 = tx994 + y1; /* rule 142 */ - tx998 = tx995 + z1; /* rule 143 */ - tx999 = tx967*tx973; /* rule 144 */ - tx1000 = tx968*tx974; /* rule 145 */ - tx1001 = tx969*tx975; /* rule 146 */ - tx1002 = tx967*tx996; /* rule 147 */ - tx1003 = tx968*tx997; /* rule 148 */ - tx1004 = tx969*tx998; /* rule 149 */ - tx1005 = tx1002 + tx1003 + tx1004; /* rule 150 */ - tx1006 = reciprocal(tx959); /* rule 151 */ - tx1007 = reciprocal(tx980); /* rule 152 */ - tx1008 = tx1000 + tx1001 + tx999; /* rule 153 */ - tx1009 = -(tx1006*tx1007*tx1008*tx955); /* rule 154 */ - tx1010 = tx1005*tx1007*tx936*tx992; /* rule 155 */ - tx1011 = tx936*tx980*tx992; /* rule 156 */ - tx1012 = tx1009 + tx1010 + tx1011; /* rule 157 */ - gx2 = DEImproperRestraintDPhi*tx1012; /* rule 158 */ - fx2 = -gx2; /* rule 159 */ + tx78 = -x2; /* rule 139 */ + tx79 = -y2; /* rule 140 */ + tx80 = -z2; /* rule 141 */ + tx81 = tx78 + x1; /* rule 142 */ + tx82 = tx79 + y1; /* rule 143 */ + tx83 = tx80 + z1; /* rule 144 */ + tx84 = tx52*tx58; /* rule 145 */ + tx85 = tx53*tx59; /* rule 146 */ + tx86 = tx54*tx60; /* rule 147 */ + tx87 = tx52*tx81; /* rule 148 */ + tx88 = tx53*tx82; /* rule 149 */ + tx89 = tx54*tx83; /* rule 150 */ + tx90 = reciprocal(tx44); /* rule 151 */ + tx91 = reciprocal(tx65); /* rule 152 */ + tx92 = tx84 + tx85 + tx86; /* rule 153 */ + tx93 = tx87 + tx88 + tx89; /* rule 154 */ + tx94 = tx21*tx65*tx77; /* rule 155 */ + tx95 = -(tx39*tx90*tx91*tx92); /* rule 156 */ + tx96 = tx21*tx77*tx91*tx93; /* rule 157 */ + tx97 = tx94 + tx95 + tx96; /* rule 158 */ + gx2 = DEImproperRestraintDPhi*tx97; /* rule 159 */ + fx2 = -gx2; /* rule 160 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I2, 0, fx2 ); - tx1013 = -(tx1006*tx1007*tx1008*tx954); /* rule 161 */ - tx1014 = tx1005*tx1007*tx935*tx992; /* rule 162 */ - tx1015 = tx935*tx980*tx992; /* rule 163 */ - tx1016 = tx1013 + tx1014 + tx1015; /* rule 164 */ - gy2 = DEImproperRestraintDPhi*tx1016; /* rule 165 */ - fy2 = -gy2; /* rule 166 */ + tx98 = tx20*tx65*tx77; /* rule 162 */ + tx99 = -(tx38*tx90*tx91*tx92); /* rule 163 */ + tx100 = tx20*tx77*tx91*tx93; /* rule 164 */ + tx101 = tx100 + tx98 + tx99; /* rule 165 */ + gy2 = DEImproperRestraintDPhi*tx101; /* rule 166 */ + fy2 = -gy2; /* rule 167 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I2, 1, fy2 ); - tx1017 = -(tx1006*tx1007*tx1008*tx953); /* rule 168 */ - tx1018 = tx1005*tx1007*tx934*tx992; /* rule 169 */ - tx1019 = tx934*tx980*tx992; /* rule 170 */ - tx1020 = tx1017 + tx1018 + tx1019; /* rule 171 */ - gz2 = DEImproperRestraintDPhi*tx1020; /* rule 172 */ - fz2 = -gz2; /* rule 173 */ + tx102 = tx19*tx65*tx77; /* rule 169 */ + tx103 = -(tx40*tx90*tx91*tx92); /* rule 170 */ + tx104 = tx19*tx77*tx91*tx93; /* rule 171 */ + tx105 = tx102 + tx103 + tx104; /* rule 172 */ + gz2 = DEImproperRestraintDPhi*tx105; /* rule 173 */ + fz2 = -gz2; /* rule 174 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I2, 2, fz2 ); - tx1021 = -tx1010; /* rule 175 */ - tx1022 = tx1006*tx1007*tx1008*tx955; /* rule 176 */ - tx1023 = -(tx1006*tx955*tx980); /* rule 177 */ - tx1024 = tx1021 + tx1022 + tx1023; /* rule 178 */ - gx3 = DEImproperRestraintDPhi*tx1024; /* rule 179 */ - fx3 = -gx3; /* rule 180 */ + tx106 = -(tx39*tx65*tx90); /* rule 176 */ + tx107 = tx39*tx90*tx91*tx92; /* rule 177 */ + tx108 = -tx96; /* rule 178 */ + tx109 = tx106 + tx107 + tx108; /* rule 179 */ + gx3 = DEImproperRestraintDPhi*tx109; /* rule 180 */ + fx3 = -gx3; /* rule 181 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I3, 0, fx3 ); - tx1025 = -tx1014; /* rule 182 */ - tx1026 = tx1006*tx1007*tx1008*tx954; /* rule 183 */ - tx1027 = -(tx1006*tx954*tx980); /* rule 184 */ - tx1028 = tx1025 + tx1026 + tx1027; /* rule 185 */ - gy3 = DEImproperRestraintDPhi*tx1028; /* rule 186 */ - fy3 = -gy3; /* rule 187 */ + tx110 = -tx100; /* rule 183 */ + tx111 = -(tx38*tx65*tx90); /* rule 184 */ + tx112 = tx38*tx90*tx91*tx92; /* rule 185 */ + tx113 = tx110 + tx111 + tx112; /* rule 186 */ + gy3 = DEImproperRestraintDPhi*tx113; /* rule 187 */ + fy3 = -gy3; /* rule 188 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I3, 1, fy3 ); - tx1029 = -tx1018; /* rule 189 */ - tx1030 = tx1006*tx1007*tx1008*tx953; /* rule 190 */ - tx1031 = -(tx1006*tx953*tx980); /* rule 191 */ - tx1032 = tx1029 + tx1030 + tx1031; /* rule 192 */ - gz3 = DEImproperRestraintDPhi*tx1032; /* rule 193 */ - fz3 = -gz3; /* rule 194 */ + tx114 = -tx104; /* rule 190 */ + tx115 = -(tx40*tx65*tx90); /* rule 191 */ + tx116 = tx40*tx90*tx91*tx92; /* rule 192 */ + tx117 = tx114 + tx115 + tx116; /* rule 193 */ + gz3 = DEImproperRestraintDPhi*tx117; /* rule 194 */ + fz3 = -gz3; /* rule 195 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I3, 2, fz3 ); - gx4 = DEImproperRestraintDPhi*tx1006*tx955*tx980; /* rule 196 */ - fx4 = -gx4; /* rule 197 */ + gx4 = DEImproperRestraintDPhi*tx39*tx65*tx90; /* rule 197 */ + fx4 = -gx4; /* rule 198 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I4, 0, fx4 ); - gy4 = DEImproperRestraintDPhi*tx1006*tx954*tx980; /* rule 199 */ - fy4 = -gy4; /* rule 200 */ + gy4 = DEImproperRestraintDPhi*tx38*tx65*tx90; /* rule 200 */ + fy4 = -gy4; /* rule 201 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I4, 1, fy4 ); - gz4 = DEImproperRestraintDPhi*tx1006*tx953*tx980; /* rule 202 */ - fz4 = -gz4; /* rule 203 */ + gz4 = DEImproperRestraintDPhi*tx40*tx65*tx90; /* rule 203 */ + fz4 = -gz4; /* rule 204 */ IMPROPER_RESTRAINT_FORCE_ACCUMULATE(I4, 2, fz4 ); #ifdef IMPROPER_RESTRAINT_CALC_DIAGONAL_HESSIAN //[ if (calcDiagonalHessian) { - tx1033 = power2(TWOPI); /* rule 207 */ - tx1034 = power2(tx985); /* rule 208 */ - tx1035 = power2(tx991); /* rule 209 */ - tx1036 = power2(y2); /* rule 210 */ - tx1037 = power2(y3); /* rule 211 */ - tx1038 = power2(z2); /* rule 212 */ - tx1039 = power2(z3); /* rule 213 */ - tx1040 = tx1036*tx964; /* rule 214 */ - tx1041 = tx1038*tx964; /* rule 215 */ - tx1042 = tx917*tx965; /* rule 216 */ - tx1043 = 6.*EraseLinearDihedral*K*tx1033*tx1034*tx1035*tx988; /* rule 217 */ - tx1044 = 3*EraseLinearDihedral*K*tx1033*tx1034*tx986*tx990; /* rule 218 */ - tx1045 = tx1037*tx993; /* rule 219 */ - tx1046 = tx1039*tx993; /* rule 220 */ - tx1047 = tx922*tx995; /* rule 221 */ - tx1048 = tx1036*x1; /* rule 222 */ - tx1049 = tx1037*x1; /* rule 223 */ - tx1050 = tx1038*x1; /* rule 224 */ - tx1051 = tx1039*x1; /* rule 225 */ - tx1052 = tx921*y1; /* rule 226 */ - tx1053 = tx916*y2; /* rule 227 */ - tx1054 = tx917*y2; /* rule 228 */ - tx1055 = tx921*y2; /* rule 229 */ - tx1056 = -2.*tx918*y3; /* rule 230 */ - tx1057 = x3*y2*y3; /* rule 231 */ - tx1058 = tx927*z1; /* rule 232 */ - tx1059 = -2.*tx930*z2; /* rule 233 */ - tx1060 = tx922*z3; /* rule 234 */ - tx1061 = tx923*z3; /* rule 235 */ - tx1062 = tx927*z3; /* rule 236 */ - tx1063 = x2*z2*z3; /* rule 237 */ - tx1064 = tx1043 + tx1044; /* rule 238 */ - tx1065 = tx1040 + tx1041 + tx1042 + tx1045 + tx1046 + tx1047 + tx1048 + tx1049 + tx1050 + tx1051 + tx1052 + tx1053 + tx1054 + tx1055 + tx1056 + tx1057 + tx1058 + tx1059 + tx1060 + tx1061 + tx1062 + tx1063; /* rule 239 */ - tx1066 = power2(tx992); /* rule 240 */ - tx1067 = tx1064*tx1066*tx939*tx976; /* rule 241 */ - tx1068 = 6.*EraseLinearDihedral*K*TWOPI*tx1065*tx1066*tx936*tx980*tx985*tx990*tx991; /* rule 242 */ - dhx1x1 = tx1067 + tx1068; /* rule 243 */ + tx118 = power2(TWOPI); /* rule 208 */ + tx119 = power2(tx70); /* rule 209 */ + tx120 = power2(tx76); /* rule 210 */ + tx121 = power2(y2); /* rule 211 */ + tx122 = power2(y3); /* rule 212 */ + tx123 = power2(z2); /* rule 213 */ + tx124 = power2(z3); /* rule 214 */ + tx125 = tx121*tx49; /* rule 215 */ + tx126 = tx123*tx49; /* rule 216 */ + tx127 = tx2*tx50; /* rule 217 */ + tx128 = 6.*EraseLinearDihedral*K*tx118*tx119*tx120*tx73; /* rule 218 */ + tx129 = 3*EraseLinearDihedral*K*tx118*tx119*tx71*tx75; /* rule 219 */ + tx130 = tx122*tx78; /* rule 220 */ + tx131 = tx124*tx78; /* rule 221 */ + tx132 = tx7*tx80; /* rule 222 */ + tx133 = tx121*x1; /* rule 223 */ + tx134 = tx122*x1; /* rule 224 */ + tx135 = tx123*x1; /* rule 225 */ + tx136 = tx124*x1; /* rule 226 */ + tx137 = tx6*y1; /* rule 227 */ + tx138 = tx1*y2; /* rule 228 */ + tx139 = tx2*y2; /* rule 229 */ + tx140 = tx6*y2; /* rule 230 */ + tx141 = -2.*tx3*y3; /* rule 231 */ + tx142 = x3*y2*y3; /* rule 232 */ + tx143 = tx12*z1; /* rule 233 */ + tx144 = -2.*tx15*z2; /* rule 234 */ + tx145 = tx12*z3; /* rule 235 */ + tx146 = tx7*z3; /* rule 236 */ + tx147 = tx8*z3; /* rule 237 */ + tx148 = x2*z2*z3; /* rule 238 */ + tx149 = tx128 + tx129; /* rule 239 */ + tx150 = tx125 + tx126 + tx127 + tx130 + tx131 + tx132 + tx133 + tx134 + tx135 + tx136 + tx137 + tx138 + tx139 + tx140 + tx141 + tx142 + tx143 + tx144 + tx145 + tx146 + tx147 + tx148; /* rule 240 */ + tx151 = power2(tx77); /* rule 241 */ + tx152 = tx149*tx151*tx24*tx61; /* rule 242 */ + tx153 = 6.*EraseLinearDihedral*K*TWOPI*tx150*tx151*tx21*tx65*tx70*tx75*tx76; /* rule 243 */ + dhx1x1 = tx152 + tx153; /* rule 244 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx1069 = power2(x2); /* rule 245 */ - tx1070 = power2(x3); /* rule 246 */ - tx1071 = tx1038*tx965; /* rule 247 */ - tx1072 = tx1069*tx965; /* rule 248 */ - tx1073 = tx925*tx966; /* rule 249 */ - tx1074 = tx918*tx993; /* rule 250 */ - tx1075 = tx1039*tx994; /* rule 251 */ - tx1076 = tx1070*tx994; /* rule 252 */ - tx1077 = tx921*x1; /* rule 253 */ - tx1078 = -2.*tx917*x2; /* rule 254 */ - tx1079 = tx918*x3; /* rule 255 */ - tx1080 = tx920*x3; /* rule 256 */ - tx1081 = tx921*x3; /* rule 257 */ - tx1082 = tx1038*y1; /* rule 258 */ - tx1083 = tx1039*y1; /* rule 259 */ - tx1084 = tx1069*y1; /* rule 260 */ - tx1085 = tx1070*y1; /* rule 261 */ - tx1086 = x2*x3*y2; /* rule 262 */ - tx1087 = tx933*z1; /* rule 263 */ - tx1088 = tx924*z2; /* rule 264 */ - tx1089 = tx925*z2; /* rule 265 */ - tx1090 = tx933*z2; /* rule 266 */ - tx1091 = -2.*tx928*z3; /* rule 267 */ - tx1092 = y3*z2*z3; /* rule 268 */ - tx1093 = tx1071 + tx1072 + tx1073 + tx1074 + tx1075 + tx1076 + tx1077 + tx1078 + tx1079 + tx1080 + tx1081 + tx1082 + tx1083 + tx1084 + tx1085 + tx1086 + tx1087 + tx1088 + tx1089 + tx1090 + tx1091 + tx1092; /* rule 269 */ - tx1094 = tx1064*tx1066*tx938*tx976; /* rule 270 */ - tx1095 = 6.*EraseLinearDihedral*K*TWOPI*tx1066*tx1093*tx935*tx980*tx985*tx990*tx991; /* rule 271 */ - dhy1y1 = tx1094 + tx1095; /* rule 272 */ + tx154 = power2(x2); /* rule 246 */ + tx155 = power2(x3); /* rule 247 */ + tx156 = tx123*tx50; /* rule 248 */ + tx157 = tx154*tx50; /* rule 249 */ + tx158 = tx10*tx51; /* rule 250 */ + tx159 = tx3*tx78; /* rule 251 */ + tx160 = tx124*tx79; /* rule 252 */ + tx161 = tx155*tx79; /* rule 253 */ + tx162 = tx6*x1; /* rule 254 */ + tx163 = -2.*tx2*x2; /* rule 255 */ + tx164 = tx3*x3; /* rule 256 */ + tx165 = tx5*x3; /* rule 257 */ + tx166 = tx6*x3; /* rule 258 */ + tx167 = tx123*y1; /* rule 259 */ + tx168 = tx124*y1; /* rule 260 */ + tx169 = tx154*y1; /* rule 261 */ + tx170 = tx155*y1; /* rule 262 */ + tx171 = x2*x3*y2; /* rule 263 */ + tx172 = tx18*z1; /* rule 264 */ + tx173 = tx10*z2; /* rule 265 */ + tx174 = tx18*z2; /* rule 266 */ + tx175 = tx9*z2; /* rule 267 */ + tx176 = -2.*tx13*z3; /* rule 268 */ + tx177 = y3*z2*z3; /* rule 269 */ + tx178 = tx156 + tx157 + tx158 + tx159 + tx160 + tx161 + tx162 + tx163 + tx164 + tx165 + tx166 + tx167 + tx168 + tx169 + tx170 + tx171 + tx172 + tx173 + tx174 + tx175 + tx176 + tx177; /* rule 270 */ + tx179 = tx149*tx151*tx23*tx61; /* rule 271 */ + tx180 = 6.*EraseLinearDihedral*K*TWOPI*tx151*tx178*tx20*tx65*tx70*tx75*tx76; /* rule 272 */ + dhy1y1 = tx179 + tx180; /* rule 273 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx1096 = tx930*tx964; /* rule 274 */ - tx1097 = tx1036*tx966; /* rule 275 */ - tx1098 = tx1069*tx966; /* rule 276 */ - tx1099 = tx928*tx994; /* rule 277 */ - tx1100 = tx1037*tx995; /* rule 278 */ - tx1101 = tx1070*tx995; /* rule 279 */ - tx1102 = tx927*x1; /* rule 280 */ - tx1103 = tx926*x2; /* rule 281 */ - tx1104 = tx927*x2; /* rule 282 */ - tx1105 = tx930*x2; /* rule 283 */ - tx1106 = -2.*tx922*x3; /* rule 284 */ - tx1107 = tx933*y1; /* rule 285 */ - tx1108 = -2.*tx925*y2; /* rule 286 */ - tx1109 = tx928*y3; /* rule 287 */ - tx1110 = tx932*y3; /* rule 288 */ - tx1111 = tx933*y3; /* rule 289 */ - tx1112 = tx1036*z1; /* rule 290 */ - tx1113 = tx1037*z1; /* rule 291 */ - tx1114 = tx1069*z1; /* rule 292 */ - tx1115 = tx1070*z1; /* rule 293 */ - tx1116 = y2*y3*z2; /* rule 294 */ - tx1117 = x2*x3*z3; /* rule 295 */ - tx1118 = tx1096 + tx1097 + tx1098 + tx1099 + tx1100 + tx1101 + tx1102 + tx1103 + tx1104 + tx1105 + tx1106 + tx1107 + tx1108 + tx1109 + tx1110 + tx1111 + tx1112 + tx1113 + tx1114 + tx1115 + tx1116 + tx1117; /* rule 296 */ - tx1119 = tx1064*tx1066*tx937*tx976; /* rule 297 */ - tx1120 = 6.*EraseLinearDihedral*K*TWOPI*tx1066*tx1118*tx934*tx980*tx985*tx990*tx991; /* rule 298 */ - dhz1z1 = tx1119 + tx1120; /* rule 299 */ + tx181 = tx15*tx49; /* rule 275 */ + tx182 = tx121*tx51; /* rule 276 */ + tx183 = tx154*tx51; /* rule 277 */ + tx184 = tx13*tx79; /* rule 278 */ + tx185 = tx122*tx80; /* rule 279 */ + tx186 = tx155*tx80; /* rule 280 */ + tx187 = tx12*x1; /* rule 281 */ + tx188 = tx11*x2; /* rule 282 */ + tx189 = tx12*x2; /* rule 283 */ + tx190 = tx15*x2; /* rule 284 */ + tx191 = -2.*tx7*x3; /* rule 285 */ + tx192 = tx18*y1; /* rule 286 */ + tx193 = -2.*tx10*y2; /* rule 287 */ + tx194 = tx13*y3; /* rule 288 */ + tx195 = tx17*y3; /* rule 289 */ + tx196 = tx18*y3; /* rule 290 */ + tx197 = tx121*z1; /* rule 291 */ + tx198 = tx122*z1; /* rule 292 */ + tx199 = tx154*z1; /* rule 293 */ + tx200 = tx155*z1; /* rule 294 */ + tx201 = y2*y3*z2; /* rule 295 */ + tx202 = x2*x3*z3; /* rule 296 */ + tx203 = tx181 + tx182 + tx183 + tx184 + tx185 + tx186 + tx187 + tx188 + tx189 + tx190 + tx191 + tx192 + tx193 + tx194 + tx195 + tx196 + tx197 + tx198 + tx199 + tx200 + tx201 + tx202; /* rule 297 */ + tx204 = tx149*tx151*tx22*tx61; /* rule 298 */ + tx205 = 6.*EraseLinearDihedral*K*TWOPI*tx151*tx19*tx203*tx65*tx70*tx75*tx76; /* rule 299 */ + dhz1z1 = tx204 + tx205; /* rule 300 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - tx1121 = power2(y1); /* rule 301 */ - tx1122 = power2(z1); /* rule 302 */ - tx1123 = -tx1048; /* rule 303 */ - tx1124 = -tx1049; /* rule 304 */ - tx1125 = -tx1050; /* rule 305 */ - tx1126 = -tx1051; /* rule 306 */ - tx1127 = 2.*tx1054; /* rule 307 */ - tx1128 = 2.*tx1058; /* rule 308 */ - tx1129 = tx1121*tx964; /* rule 309 */ - tx1130 = tx1122*tx964; /* rule 310 */ - tx1131 = tx918*tx965; /* rule 311 */ - tx1132 = tx922*tx966; /* rule 312 */ - tx1133 = tx927*tx966; /* rule 313 */ - tx1134 = tx917*tx994; /* rule 314 */ - tx1135 = tx921*tx994; /* rule 315 */ - tx1136 = tx1037*x2; /* rule 316 */ - tx1137 = tx1039*x2; /* rule 317 */ - tx1138 = tx1121*x2; /* rule 318 */ - tx1139 = tx1122*x2; /* rule 319 */ - tx1140 = tx1036*x3; /* rule 320 */ - tx1141 = tx1038*x3; /* rule 321 */ - tx1142 = -(tx918*y1); /* rule 322 */ - tx1143 = x2*y1*y2; /* rule 323 */ - tx1144 = tx916*y3; /* rule 324 */ - tx1145 = tx917*y3; /* rule 325 */ - tx1146 = 2.*tx918*y3; /* rule 326 */ - tx1147 = tx919*y3; /* rule 327 */ - tx1148 = x1*y1*y3; /* rule 328 */ - tx1149 = tx926*z1; /* rule 329 */ - tx1150 = tx930*z1; /* rule 330 */ - tx1151 = tx922*z2; /* rule 331 */ - tx1152 = tx923*z2; /* rule 332 */ - tx1153 = 2.*tx930*z2; /* rule 333 */ - tx1154 = tx931*z2; /* rule 334 */ - tx1155 = tx926*z3; /* rule 335 */ - tx1156 = x3*z1*z3; /* rule 336 */ - tx1157 = tx1040 + tx1041 + tx1047 + tx1048 + tx1050 + tx1053 + tx1055 + tx1063 + tx1127 + tx1128 + tx1129 + tx1130 + tx1131 + tx1132 + tx1138 + tx1139 + tx1142 + tx1144 + tx1148 + tx1149 + tx1150 + tx1155; /* rule 337 */ - tx1158 = tx1123 + tx1124 + tx1125 + tx1126 + tx1132 + tx1133 + tx1134 + tx1135 + tx1136 + tx1137 + tx1140 + tx1141 + tx1143 + tx1144 + tx1145 + tx1146 + tx1147 + tx1151 + tx1152 + tx1153 + tx1154 + tx1156; /* rule 338 */ - tx1159 = power2(y4); /* rule 339 */ - tx1160 = power2(z4); /* rule 340 */ - tx1161 = -2.*tx1054; /* rule 341 */ - tx1162 = -2.*tx1058; /* rule 342 */ - tx1163 = -tx1150; /* rule 343 */ - tx1164 = tx1005*tx1158*tx936; /* rule 344 */ - tx1165 = tx941*tx965; /* rule 345 */ - tx1166 = tx944*tx965; /* rule 346 */ - tx1167 = tx1157*tx936*tx976; /* rule 347 */ - tx1168 = tx1121*tx993; /* rule 348 */ - tx1169 = tx1122*tx993; /* rule 349 */ - tx1170 = tx1159*tx993; /* rule 350 */ - tx1171 = tx1160*tx993; /* rule 351 */ - tx1172 = tx949*tx995; /* rule 352 */ - tx1173 = tx1121*x3; /* rule 353 */ - tx1174 = tx1122*x3; /* rule 354 */ - tx1175 = tx1159*x3; /* rule 355 */ - tx1176 = tx1160*x3; /* rule 356 */ - tx1177 = tx1036*x4; /* rule 357 */ - tx1178 = tx1037*x4; /* rule 358 */ - tx1179 = tx1038*x4; /* rule 359 */ - tx1180 = tx1039*x4; /* rule 360 */ - tx1181 = tx918*y1; /* rule 361 */ - tx1182 = tx920*y1; /* rule 362 */ - tx1183 = tx943*y2; /* rule 363 */ - tx1184 = tx944*y2; /* rule 364 */ - tx1185 = tx918*y3; /* rule 365 */ - tx1186 = -2.*tx941*y3; /* rule 366 */ - tx1187 = tx919*y4; /* rule 367 */ - tx1188 = tx921*y4; /* rule 368 */ - tx1189 = 2.*tx1188; /* rule 369 */ - tx1190 = tx941*y4; /* rule 370 */ - tx1191 = tx942*y4; /* rule 371 */ - tx1192 = tx930*z2; /* rule 372 */ - tx1193 = -2.*tx947*z2; /* rule 373 */ - tx1194 = x1*z1*z2; /* rule 374 */ - tx1195 = tx945*z3; /* rule 375 */ - tx1196 = tx949*z3; /* rule 376 */ - tx1197 = 2.*tx1196; /* rule 377 */ - tx1198 = tx950*z3; /* rule 378 */ - tx1199 = -(tx927*z4); /* rule 379 */ - tx1200 = tx927*z4; /* rule 380 */ - tx1201 = -(tx947*z4); /* rule 381 */ - tx1202 = x4*z2*z4; /* rule 382 */ - tx1203 = tx1189; /* rule 383 */ - tx1204 = tx1197; /* rule 384 */ - tx1205 = tx1164 + tx1167; /* rule 385 */ - tx1206 = tx1052 + tx1060 + tx1123 + tx1125 + tx1135 + tx1140 + tx1141 + tx1143 + tx1151 + tx1154 + tx1161 + tx1162 + tx1163 + tx1168 + tx1169 + tx1173 + tx1174 + tx1181 + tx1182 + tx1185 + tx1192 + tx1194; /* rule 386 */ - tx1207 = tx1040 + tx1041 + tx1045 + tx1046 + tx1055 + tx1057 + tx1062 + tx1063 + tx1166 + tx1172 + tx1177 + tx1178 + tx1179 + tx1180 + tx1183 + tx1184 + tx1186 + tx1188 + tx1193 + tx1196 + tx1198 + tx1200; /* rule 387 */ - tx1208 = tx1045 + tx1046 + tx1057 + tx1062 + tx1165 + tx1166 + tx1170 + tx1171 + tx1175 + tx1176 + tx1178 + tx1180 + tx1187 + tx1190 + tx1191 + tx1195 + tx1198 + tx1199 + tx1201 + tx1202 + tx1203 + tx1204; /* rule 388 */ - tx1209 = power2(tx1006); /* rule 389 */ - tx1832 = tx976; /* rule 390 */ - tx1833 = reciprocal(tx1832); /* rule 391 */ - tx1834 = tx1007; /* rule 392 */ - tx1210 = tx1833*tx1834; /* rule 393 */ - tx1211 = -2.*tx1066*tx1205*tx1834; /* rule 394 */ - tx1212 = 2.*tx1005*tx1066*tx1206*tx1834*tx936; /* rule 395 */ - tx1213 = -2.*tx1008*tx1208*tx1209*tx1834*tx955; /* rule 396 */ - tx1214 = -(tx1006*tx1207*tx1210*tx955); /* rule 397 */ - tx1215 = 2.*tx1065*tx1066*tx936*tx980; /* rule 398 */ - tx1216 = tx1065*tx1210*tx936*tx992; /* rule 399 */ - tx1217 = power2(tx1012); /* rule 400 */ - tx1218 = tx1211 + tx1212 + tx1213 + tx1214 + tx1215 + tx1216; /* rule 401 */ - tx1219 = tx1064*tx1217; /* rule 402 */ - tx1220 = DEImproperRestraintDPhi*tx1218; /* rule 403 */ - dhx2x2 = tx1219 + tx1220; /* rule 404 */ + tx206 = power2(y1); /* rule 302 */ + tx207 = power2(z1); /* rule 303 */ + tx208 = -tx133; /* rule 304 */ + tx209 = -tx134; /* rule 305 */ + tx210 = -tx135; /* rule 306 */ + tx211 = -tx136; /* rule 307 */ + tx212 = 2.*tx139; /* rule 308 */ + tx213 = 2.*tx143; /* rule 309 */ + tx214 = tx206*tx49; /* rule 310 */ + tx215 = tx207*tx49; /* rule 311 */ + tx216 = tx3*tx50; /* rule 312 */ + tx217 = tx12*tx51; /* rule 313 */ + tx218 = tx51*tx7; /* rule 314 */ + tx219 = tx2*tx79; /* rule 315 */ + tx220 = tx6*tx79; /* rule 316 */ + tx221 = tx122*x2; /* rule 317 */ + tx222 = tx124*x2; /* rule 318 */ + tx223 = tx206*x2; /* rule 319 */ + tx224 = tx207*x2; /* rule 320 */ + tx225 = tx121*x3; /* rule 321 */ + tx226 = tx123*x3; /* rule 322 */ + tx227 = -(tx3*y1); /* rule 323 */ + tx228 = x2*y1*y2; /* rule 324 */ + tx229 = tx1*y3; /* rule 325 */ + tx230 = tx2*y3; /* rule 326 */ + tx231 = 2.*tx3*y3; /* rule 327 */ + tx232 = tx4*y3; /* rule 328 */ + tx233 = x1*y1*y3; /* rule 329 */ + tx234 = tx11*z1; /* rule 330 */ + tx235 = tx15*z1; /* rule 331 */ + tx236 = 2.*tx15*z2; /* rule 332 */ + tx237 = tx16*z2; /* rule 333 */ + tx238 = tx7*z2; /* rule 334 */ + tx239 = tx8*z2; /* rule 335 */ + tx240 = tx11*z3; /* rule 336 */ + tx241 = x3*z1*z3; /* rule 337 */ + tx242 = tx125 + tx126 + tx132 + tx133 + tx135 + tx138 + tx140 + tx148 + tx212 + tx213 + tx214 + tx215 + tx216 + tx218 + tx223 + tx224 + tx227 + tx229 + tx233 + tx234 + tx235 + tx240; /* rule 338 */ + tx243 = tx208 + tx209 + tx210 + tx211 + tx217 + tx218 + tx219 + tx220 + tx221 + tx222 + tx225 + tx226 + tx228 + tx229 + tx230 + tx231 + tx232 + tx236 + tx237 + tx238 + tx239 + tx241; /* rule 339 */ + tx244 = power2(y4); /* rule 340 */ + tx245 = power2(z4); /* rule 341 */ + tx246 = -2.*tx139; /* rule 342 */ + tx247 = -2.*tx143; /* rule 343 */ + tx248 = -tx235; /* rule 344 */ + tx249 = tx26*tx50; /* rule 345 */ + tx250 = tx29*tx50; /* rule 346 */ + tx251 = tx21*tx242*tx61; /* rule 347 */ + tx252 = tx206*tx78; /* rule 348 */ + tx253 = tx207*tx78; /* rule 349 */ + tx254 = tx244*tx78; /* rule 350 */ + tx255 = tx245*tx78; /* rule 351 */ + tx256 = tx34*tx80; /* rule 352 */ + tx257 = tx21*tx243*tx93; /* rule 353 */ + tx258 = tx206*x3; /* rule 354 */ + tx259 = tx207*x3; /* rule 355 */ + tx260 = tx244*x3; /* rule 356 */ + tx261 = tx245*x3; /* rule 357 */ + tx262 = tx121*x4; /* rule 358 */ + tx263 = tx122*x4; /* rule 359 */ + tx264 = tx123*x4; /* rule 360 */ + tx265 = tx124*x4; /* rule 361 */ + tx266 = tx3*y1; /* rule 362 */ + tx267 = tx5*y1; /* rule 363 */ + tx268 = tx28*y2; /* rule 364 */ + tx269 = tx29*y2; /* rule 365 */ + tx270 = -2.*tx26*y3; /* rule 366 */ + tx271 = tx3*y3; /* rule 367 */ + tx272 = tx26*y4; /* rule 368 */ + tx273 = tx27*y4; /* rule 369 */ + tx274 = tx4*y4; /* rule 370 */ + tx275 = tx6*y4; /* rule 371 */ + tx276 = 2.*tx275; /* rule 372 */ + tx277 = tx15*z2; /* rule 373 */ + tx278 = -2.*tx32*z2; /* rule 374 */ + tx279 = x1*z1*z2; /* rule 375 */ + tx280 = tx30*z3; /* rule 376 */ + tx281 = tx34*z3; /* rule 377 */ + tx282 = 2.*tx281; /* rule 378 */ + tx283 = tx35*z3; /* rule 379 */ + tx284 = -(tx12*z4); /* rule 380 */ + tx285 = tx12*z4; /* rule 381 */ + tx286 = -(tx32*z4); /* rule 382 */ + tx287 = x4*z2*z4; /* rule 383 */ + tx288 = tx276; /* rule 384 */ + tx289 = tx282; /* rule 385 */ + tx290 = tx251 + tx257; /* rule 386 */ + tx291 = tx137 + tx146 + tx208 + tx210 + tx220 + tx225 + tx226 + tx228 + tx237 + tx238 + tx246 + tx247 + tx248 + tx252 + tx253 + tx258 + tx259 + tx266 + tx267 + tx271 + tx277 + tx279; /* rule 387 */ + tx292 = tx125 + tx126 + tx130 + tx131 + tx140 + tx142 + tx145 + tx148 + tx250 + tx256 + tx262 + tx263 + tx264 + tx265 + tx268 + tx269 + tx270 + tx275 + tx278 + tx281 + tx283 + tx285; /* rule 388 */ + tx293 = tx130 + tx131 + tx142 + tx145 + tx249 + tx250 + tx254 + tx255 + tx260 + tx261 + tx263 + tx265 + tx272 + tx273 + tx274 + tx280 + tx283 + tx284 + tx286 + tx287 + tx288 + tx289; /* rule 389 */ + tx294 = power2(tx90); /* rule 390 */ + tx917 = tx61; /* rule 391 */ + tx918 = tx91; /* rule 392 */ + tx919 = reciprocal(tx917); /* rule 393 */ + tx295 = tx918*tx919; /* rule 394 */ + tx296 = 2.*tx150*tx151*tx21*tx65; /* rule 395 */ + tx297 = tx150*tx21*tx295*tx77; /* rule 396 */ + tx298 = -(tx292*tx295*tx39*tx90); /* rule 397 */ + tx299 = -2.*tx151*tx290*tx918; /* rule 398 */ + tx300 = -2.*tx293*tx294*tx39*tx918*tx92; /* rule 399 */ + tx301 = 2.*tx151*tx21*tx291*tx918*tx93; /* rule 400 */ + tx302 = tx296 + tx297 + tx298 + tx299 + tx300 + tx301; /* rule 401 */ + tx303 = power2(tx97); /* rule 402 */ + tx304 = DEImproperRestraintDPhi*tx302; /* rule 403 */ + tx305 = tx149*tx303; /* rule 404 */ + dhx2x2 = tx304 + tx305; /* rule 405 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - tx1221 = power2(x1); /* rule 406 */ - tx1222 = 2.*tx1077; /* rule 407 */ - tx1223 = -tx1082; /* rule 408 */ - tx1224 = -tx1083; /* rule 409 */ - tx1225 = -tx1084; /* rule 410 */ - tx1226 = -tx1085; /* rule 411 */ - tx1227 = 2.*tx1089; /* rule 412 */ - tx1228 = tx918*tx964; /* rule 413 */ - tx1229 = tx921*tx964; /* rule 414 */ - tx1230 = tx1122*tx965; /* rule 415 */ - tx1231 = tx1221*tx965; /* rule 416 */ - tx1232 = tx928*tx966; /* rule 417 */ - tx1233 = tx925*tx995; /* rule 418 */ - tx1234 = tx933*tx995; /* rule 419 */ - tx1235 = tx916*x1; /* rule 420 */ - tx1236 = tx917*x1; /* rule 421 */ - tx1237 = 2.*tx917*x2; /* rule 422 */ - tx1238 = tx918*x2; /* rule 423 */ - tx1239 = tx919*x2; /* rule 424 */ - tx1240 = tx920*x2; /* rule 425 */ - tx1241 = tx916*x3; /* rule 426 */ - tx1242 = tx1039*y2; /* rule 427 */ - tx1243 = tx1070*y2; /* rule 428 */ - tx1244 = tx1122*y2; /* rule 429 */ - tx1245 = tx1221*y2; /* rule 430 */ - tx1246 = tx1038*y3; /* rule 431 */ - tx1247 = tx1069*y3; /* rule 432 */ - tx1248 = x1*x3*y3; /* rule 433 */ - tx1249 = -(tx928*z1); /* rule 434 */ - tx1250 = y2*z1*z2; /* rule 435 */ - tx1251 = tx924*z3; /* rule 436 */ - tx1252 = tx925*z3; /* rule 437 */ - tx1253 = 2.*tx928*z3; /* rule 438 */ - tx1254 = tx929*z3; /* rule 439 */ - tx1255 = y1*z1*z3; /* rule 440 */ - tx1256 = tx1223 + tx1224 + tx1225 + tx1226 + tx1228 + tx1229 + tx1233 + tx1234 + tx1237 + tx1238 + tx1239 + tx1240 + tx1242 + tx1243 + tx1246 + tx1247 + tx1248 + tx1250 + tx1251 + tx1252 + tx1253 + tx1254; /* rule 441 */ - tx1257 = tx1071 + tx1072 + tx1074 + tx1082 + tx1084 + tx1086 + tx1088 + tx1090 + tx1222 + tx1227 + tx1228 + tx1230 + tx1231 + tx1232 + tx1235 + tx1236 + tx1241 + tx1244 + tx1245 + tx1249 + tx1251 + tx1255; /* rule 442 */ - tx1258 = power2(x4); /* rule 443 */ - tx1259 = -2.*tx1077; /* rule 444 */ - tx1260 = -2.*tx1089; /* rule 445 */ - tx1261 = -tx1236; /* rule 446 */ - tx1262 = tx1005*tx1256*tx935; /* rule 447 */ - tx1263 = tx946*tx966; /* rule 448 */ - tx1264 = tx952*tx966; /* rule 449 */ - tx1265 = tx1257*tx1832*tx935; /* rule 450 */ - tx1266 = tx941*tx993; /* rule 451 */ - tx1267 = tx1122*tx994; /* rule 452 */ - tx1268 = tx1160*tx994; /* rule 453 */ - tx1269 = tx1221*tx994; /* rule 454 */ - tx1270 = tx1258*tx994; /* rule 455 */ - tx1271 = tx917*x2; /* rule 456 */ - tx1272 = -2.*tx944*x2; /* rule 457 */ - tx1273 = tx941*x3; /* rule 458 */ - tx1274 = 2.*tx1273; /* rule 459 */ - tx1275 = tx942*x3; /* rule 460 */ - tx1276 = tx943*x3; /* rule 461 */ - tx1277 = -(tx921*x4); /* rule 462 */ - tx1278 = tx921*x4; /* rule 463 */ - tx1279 = -(tx944*x4); /* rule 464 */ - tx1280 = x1*x2*y1; /* rule 465 */ - tx1281 = tx1122*y3; /* rule 466 */ - tx1282 = tx1160*y3; /* rule 467 */ - tx1283 = tx1221*y3; /* rule 468 */ - tx1284 = tx1258*y3; /* rule 469 */ - tx1285 = tx1038*y4; /* rule 470 */ - tx1286 = tx1039*y4; /* rule 471 */ - tx1287 = tx1069*y4; /* rule 472 */ - tx1288 = tx1070*y4; /* rule 473 */ - tx1289 = x2*x4*y4; /* rule 474 */ - tx1290 = tx928*z1; /* rule 475 */ - tx1291 = tx932*z1; /* rule 476 */ - tx1292 = tx951*z2; /* rule 477 */ - tx1293 = tx952*z2; /* rule 478 */ - tx1294 = tx928*z3; /* rule 479 */ - tx1295 = -2.*tx946*z3; /* rule 480 */ - tx1296 = tx929*z4; /* rule 481 */ - tx1297 = tx933*z4; /* rule 482 */ - tx1298 = 2.*tx1297; /* rule 483 */ - tx1299 = tx946*z4; /* rule 484 */ - tx1300 = tx948*z4; /* rule 485 */ - tx1301 = tx1274; /* rule 486 */ - tx1302 = tx1298; /* rule 487 */ - tx1303 = tx1262 + tx1265; /* rule 488 */ - tx1304 = tx1079 + tx1087 + tx1223 + tx1225 + tx1234 + tx1238 + tx1239 + tx1246 + tx1247 + tx1250 + tx1259 + tx1260 + tx1261 + tx1267 + tx1269 + tx1271 + tx1280 + tx1281 + tx1283 + tx1290 + tx1291 + tx1294; /* rule 489 */ - tx1305 = tx1071 + tx1072 + tx1075 + tx1076 + tx1081 + tx1086 + tx1090 + tx1092 + tx1264 + tx1266 + tx1272 + tx1273 + tx1275 + tx1278 + tx1285 + tx1286 + tx1287 + tx1288 + tx1292 + tx1293 + tx1295 + tx1297; /* rule 490 */ - tx1306 = tx1075 + tx1076 + tx1081 + tx1092 + tx1263 + tx1264 + tx1268 + tx1270 + tx1275 + tx1276 + tx1277 + tx1279 + tx1282 + tx1284 + tx1286 + tx1288 + tx1289 + tx1296 + tx1299 + tx1300 + tx1301 + tx1302; /* rule 491 */ - tx1307 = -2.*tx1066*tx1303*tx1834; /* rule 492 */ - tx1308 = 2.*tx1005*tx1066*tx1304*tx1834*tx935; /* rule 493 */ - tx1309 = -(tx1006*tx1210*tx1305*tx954); /* rule 494 */ - tx1310 = -2.*tx1008*tx1209*tx1306*tx1834*tx954; /* rule 495 */ - tx1311 = 2.*tx1066*tx1093*tx935*tx980; /* rule 496 */ - tx1312 = tx1093*tx1210*tx935*tx992; /* rule 497 */ - tx1313 = power2(tx1016); /* rule 498 */ - tx1314 = tx1307 + tx1308 + tx1309 + tx1310 + tx1311 + tx1312; /* rule 499 */ - tx1315 = tx1064*tx1313; /* rule 500 */ - tx1316 = DEImproperRestraintDPhi*tx1314; /* rule 501 */ - dhy2y2 = tx1315 + tx1316; /* rule 502 */ + tx306 = power2(x1); /* rule 407 */ + tx307 = 2.*tx162; /* rule 408 */ + tx308 = -tx167; /* rule 409 */ + tx309 = -tx168; /* rule 410 */ + tx310 = -tx169; /* rule 411 */ + tx311 = -tx170; /* rule 412 */ + tx312 = 2.*tx173; /* rule 413 */ + tx313 = tx3*tx49; /* rule 414 */ + tx314 = tx207*tx50; /* rule 415 */ + tx315 = tx306*tx50; /* rule 416 */ + tx316 = tx13*tx51; /* rule 417 */ + tx317 = tx49*tx6; /* rule 418 */ + tx318 = tx10*tx80; /* rule 419 */ + tx319 = tx18*tx80; /* rule 420 */ + tx320 = tx1*x1; /* rule 421 */ + tx321 = tx2*x1; /* rule 422 */ + tx322 = 2.*tx2*x2; /* rule 423 */ + tx323 = tx3*x2; /* rule 424 */ + tx324 = tx4*x2; /* rule 425 */ + tx325 = tx5*x2; /* rule 426 */ + tx326 = tx1*x3; /* rule 427 */ + tx327 = tx124*y2; /* rule 428 */ + tx328 = tx155*y2; /* rule 429 */ + tx329 = tx207*y2; /* rule 430 */ + tx330 = tx306*y2; /* rule 431 */ + tx331 = tx123*y3; /* rule 432 */ + tx332 = tx154*y3; /* rule 433 */ + tx333 = x1*x3*y3; /* rule 434 */ + tx334 = -(tx13*z1); /* rule 435 */ + tx335 = y2*z1*z2; /* rule 436 */ + tx336 = tx10*z3; /* rule 437 */ + tx337 = 2.*tx13*z3; /* rule 438 */ + tx338 = tx14*z3; /* rule 439 */ + tx339 = tx9*z3; /* rule 440 */ + tx340 = y1*z1*z3; /* rule 441 */ + tx341 = tx308 + tx309 + tx310 + tx311 + tx313 + tx317 + tx318 + tx319 + tx322 + tx323 + tx324 + tx325 + tx327 + tx328 + tx331 + tx332 + tx333 + tx335 + tx336 + tx337 + tx338 + tx339; /* rule 442 */ + tx342 = tx156 + tx157 + tx159 + tx167 + tx169 + tx171 + tx174 + tx175 + tx307 + tx312 + tx313 + tx314 + tx315 + tx316 + tx320 + tx321 + tx326 + tx329 + tx330 + tx334 + tx339 + tx340; /* rule 443 */ + tx343 = power2(x4); /* rule 444 */ + tx344 = -2.*tx162; /* rule 445 */ + tx345 = -2.*tx173; /* rule 446 */ + tx346 = -tx321; /* rule 447 */ + tx347 = tx31*tx51; /* rule 448 */ + tx348 = tx37*tx51; /* rule 449 */ + tx349 = tx20*tx342*tx917; /* rule 450 */ + tx350 = tx26*tx78; /* rule 451 */ + tx351 = tx207*tx79; /* rule 452 */ + tx352 = tx245*tx79; /* rule 453 */ + tx353 = tx306*tx79; /* rule 454 */ + tx354 = tx343*tx79; /* rule 455 */ + tx355 = tx20*tx341*tx93; /* rule 456 */ + tx356 = tx2*x2; /* rule 457 */ + tx357 = -2.*tx29*x2; /* rule 458 */ + tx358 = tx26*x3; /* rule 459 */ + tx359 = 2.*tx358; /* rule 460 */ + tx360 = tx27*x3; /* rule 461 */ + tx361 = tx28*x3; /* rule 462 */ + tx362 = -(tx29*x4); /* rule 463 */ + tx363 = -(tx6*x4); /* rule 464 */ + tx364 = tx6*x4; /* rule 465 */ + tx365 = x1*x2*y1; /* rule 466 */ + tx366 = tx207*y3; /* rule 467 */ + tx367 = tx245*y3; /* rule 468 */ + tx368 = tx306*y3; /* rule 469 */ + tx369 = tx343*y3; /* rule 470 */ + tx370 = tx123*y4; /* rule 471 */ + tx371 = tx124*y4; /* rule 472 */ + tx372 = tx154*y4; /* rule 473 */ + tx373 = tx155*y4; /* rule 474 */ + tx374 = x2*x4*y4; /* rule 475 */ + tx375 = tx13*z1; /* rule 476 */ + tx376 = tx17*z1; /* rule 477 */ + tx377 = tx36*z2; /* rule 478 */ + tx378 = tx37*z2; /* rule 479 */ + tx379 = tx13*z3; /* rule 480 */ + tx380 = -2.*tx31*z3; /* rule 481 */ + tx381 = tx14*z4; /* rule 482 */ + tx382 = tx18*z4; /* rule 483 */ + tx383 = 2.*tx382; /* rule 484 */ + tx384 = tx31*z4; /* rule 485 */ + tx385 = tx33*z4; /* rule 486 */ + tx386 = tx359; /* rule 487 */ + tx387 = tx383; /* rule 488 */ + tx388 = tx349 + tx355; /* rule 489 */ + tx389 = tx164 + tx172 + tx308 + tx310 + tx319 + tx323 + tx324 + tx331 + tx332 + tx335 + tx344 + tx345 + tx346 + tx351 + tx353 + tx356 + tx365 + tx366 + tx368 + tx375 + tx376 + tx379; /* rule 490 */ + tx390 = tx156 + tx157 + tx160 + tx161 + tx166 + tx171 + tx174 + tx177 + tx348 + tx350 + tx357 + tx358 + tx360 + tx364 + tx370 + tx371 + tx372 + tx373 + tx377 + tx378 + tx380 + tx382; /* rule 491 */ + tx391 = tx160 + tx161 + tx166 + tx177 + tx347 + tx348 + tx352 + tx354 + tx360 + tx361 + tx362 + tx363 + tx367 + tx369 + tx371 + tx373 + tx374 + tx381 + tx384 + tx385 + tx386 + tx387; /* rule 492 */ + tx392 = 2.*tx151*tx178*tx20*tx65; /* rule 493 */ + tx393 = tx178*tx20*tx295*tx77; /* rule 494 */ + tx394 = -(tx295*tx38*tx390*tx90); /* rule 495 */ + tx395 = -2.*tx151*tx388*tx918; /* rule 496 */ + tx396 = -2.*tx294*tx38*tx391*tx918*tx92; /* rule 497 */ + tx397 = 2.*tx151*tx20*tx389*tx918*tx93; /* rule 498 */ + tx398 = power2(tx101); /* rule 499 */ + tx399 = tx392 + tx393 + tx394 + tx395 + tx396 + tx397; /* rule 500 */ + tx400 = tx149*tx398; /* rule 501 */ + tx401 = DEImproperRestraintDPhi*tx399; /* rule 502 */ + dhy2y2 = tx400 + tx401; /* rule 503 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - tx1317 = 2.*tx1105; /* rule 504 */ - tx1318 = 2.*tx1107; /* rule 505 */ - tx1319 = -tx1112; /* rule 506 */ - tx1320 = -tx1113; /* rule 507 */ - tx1321 = -tx1114; /* rule 508 */ - tx1322 = -tx1115; /* rule 509 */ - tx1323 = tx922*tx964; /* rule 510 */ - tx1324 = tx928*tx965; /* rule 511 */ - tx1325 = tx933*tx965; /* rule 512 */ - tx1326 = tx1121*tx966; /* rule 513 */ - tx1327 = tx1221*tx966; /* rule 514 */ - tx1328 = tx927*tx993; /* rule 515 */ - tx1329 = tx930*tx993; /* rule 516 */ - tx1330 = -(tx922*x1); /* rule 517 */ - tx1331 = 2.*tx922*x3; /* rule 518 */ - tx1332 = tx926*x3; /* rule 519 */ - tx1333 = tx930*x3; /* rule 520 */ - tx1334 = tx931*x3; /* rule 521 */ - tx1335 = tx924*y1; /* rule 522 */ - tx1336 = tx925*y1; /* rule 523 */ - tx1337 = 2.*tx925*y2; /* rule 524 */ - tx1338 = tx928*y2; /* rule 525 */ - tx1339 = tx929*y2; /* rule 526 */ - tx1340 = tx932*y2; /* rule 527 */ - tx1341 = tx924*y3; /* rule 528 */ - tx1342 = x1*x3*z1; /* rule 529 */ - tx1343 = tx1037*z2; /* rule 530 */ - tx1344 = tx1070*z2; /* rule 531 */ - tx1345 = tx1121*z2; /* rule 532 */ - tx1346 = tx1221*z2; /* rule 533 */ - tx1347 = x1*x2*z2; /* rule 534 */ - tx1348 = tx1036*z3; /* rule 535 */ - tx1349 = tx1069*z3; /* rule 536 */ - tx1350 = y1*y3*z3; /* rule 537 */ - tx1351 = tx1097 + tx1098 + tx1099 + tx1103 + tx1104 + tx1112 + tx1114 + tx1116 + tx1317 + tx1318 + tx1323 + tx1324 + tx1326 + tx1327 + tx1330 + tx1332 + tx1335 + tx1336 + tx1341 + tx1342 + tx1345 + tx1346; /* rule 538 */ - tx1352 = tx1319 + tx1320 + tx1321 + tx1322 + tx1324 + tx1325 + tx1328 + tx1329 + tx1331 + tx1332 + tx1333 + tx1334 + tx1337 + tx1338 + tx1339 + tx1340 + tx1343 + tx1344 + tx1347 + tx1348 + tx1349 + tx1350; /* rule 539 */ - tx1353 = -2.*tx1105; /* rule 540 */ - tx1354 = -2.*tx1107; /* rule 541 */ - tx1355 = -tx1336; /* rule 542 */ - tx1356 = tx1005*tx1352*tx934; /* rule 543 */ - tx1357 = tx947*tx964; /* rule 544 */ - tx1358 = tx949*tx964; /* rule 545 */ - tx1359 = tx1351*tx1832*tx934; /* rule 546 */ - tx1360 = tx946*tx994; /* rule 547 */ - tx1361 = tx1121*tx995; /* rule 548 */ - tx1362 = tx1159*tx995; /* rule 549 */ - tx1363 = tx1221*tx995; /* rule 550 */ - tx1364 = tx1258*tx995; /* rule 551 */ - tx1365 = tx922*x1; /* rule 552 */ - tx1366 = tx923*x1; /* rule 553 */ - tx1367 = tx945*x2; /* rule 554 */ - tx1368 = tx947*x2; /* rule 555 */ - tx1369 = tx922*x3; /* rule 556 */ - tx1370 = -2.*tx949*x3; /* rule 557 */ - tx1371 = tx927*x4; /* rule 558 */ - tx1372 = 2.*tx1371; /* rule 559 */ - tx1373 = tx931*x4; /* rule 560 */ - tx1374 = tx949*x4; /* rule 561 */ - tx1375 = tx950*x4; /* rule 562 */ - tx1376 = tx925*y2; /* rule 563 */ - tx1377 = -2.*tx952*y2; /* rule 564 */ - tx1378 = tx946*y3; /* rule 565 */ - tx1379 = 2.*tx1378; /* rule 566 */ - tx1380 = tx948*y3; /* rule 567 */ - tx1381 = tx951*y3; /* rule 568 */ - tx1382 = -(tx933*y4); /* rule 569 */ - tx1383 = tx933*y4; /* rule 570 */ - tx1384 = -(tx952*y4); /* rule 571 */ - tx1385 = y1*y2*z1; /* rule 572 */ - tx1386 = tx1121*z3; /* rule 573 */ - tx1387 = tx1159*z3; /* rule 574 */ - tx1388 = tx1221*z3; /* rule 575 */ - tx1389 = tx1258*z3; /* rule 576 */ - tx1390 = tx1036*z4; /* rule 577 */ - tx1391 = tx1037*z4; /* rule 578 */ - tx1392 = tx1069*z4; /* rule 579 */ - tx1393 = tx1070*z4; /* rule 580 */ - tx1394 = y2*y4*z4; /* rule 581 */ - tx1395 = tx1372; /* rule 582 */ - tx1396 = tx1379; /* rule 583 */ - tx1397 = tx1356 + tx1359; /* rule 584 */ - tx1398 = tx1102 + tx1109 + tx1319 + tx1321 + tx1328 + tx1338 + tx1339 + tx1347 + tx1348 + tx1349 + tx1353 + tx1354 + tx1355 + tx1361 + tx1363 + tx1365 + tx1366 + tx1369 + tx1376 + tx1385 + tx1386 + tx1388; /* rule 585 */ - tx1399 = tx1097 + tx1098 + tx1100 + tx1101 + tx1104 + tx1111 + tx1116 + tx1117 + tx1357 + tx1360 + tx1367 + tx1368 + tx1370 + tx1371 + tx1377 + tx1378 + tx1380 + tx1383 + tx1390 + tx1391 + tx1392 + tx1393; /* rule 586 */ - tx1400 = tx1100 + tx1101 + tx1111 + tx1117 + tx1357 + tx1358 + tx1362 + tx1364 + tx1373 + tx1374 + tx1375 + tx1380 + tx1381 + tx1382 + tx1384 + tx1387 + tx1389 + tx1391 + tx1393 + tx1394 + tx1395 + tx1396; /* rule 587 */ - tx1401 = -2.*tx1066*tx1397*tx1834; /* rule 588 */ - tx1402 = 2.*tx1005*tx1066*tx1398*tx1834*tx934; /* rule 589 */ - tx1403 = -(tx1006*tx1210*tx1399*tx953); /* rule 590 */ - tx1404 = -2.*tx1008*tx1209*tx1400*tx1834*tx953; /* rule 591 */ - tx1405 = 2.*tx1066*tx1118*tx934*tx980; /* rule 592 */ - tx1406 = tx1118*tx1210*tx934*tx992; /* rule 593 */ - tx1407 = power2(tx1020); /* rule 594 */ - tx1408 = tx1401 + tx1402 + tx1403 + tx1404 + tx1405 + tx1406; /* rule 595 */ - tx1409 = tx1064*tx1407; /* rule 596 */ - tx1410 = DEImproperRestraintDPhi*tx1408; /* rule 597 */ - dhz2z2 = tx1409 + tx1410; /* rule 598 */ + tx402 = 2.*tx190; /* rule 505 */ + tx403 = 2.*tx192; /* rule 506 */ + tx404 = -tx197; /* rule 507 */ + tx405 = -tx198; /* rule 508 */ + tx406 = -tx199; /* rule 509 */ + tx407 = -tx200; /* rule 510 */ + tx408 = tx13*tx50; /* rule 511 */ + tx409 = tx18*tx50; /* rule 512 */ + tx410 = tx206*tx51; /* rule 513 */ + tx411 = tx306*tx51; /* rule 514 */ + tx412 = tx49*tx7; /* rule 515 */ + tx413 = tx12*tx78; /* rule 516 */ + tx414 = tx15*tx78; /* rule 517 */ + tx415 = -(tx7*x1); /* rule 518 */ + tx416 = tx11*x3; /* rule 519 */ + tx417 = tx15*x3; /* rule 520 */ + tx418 = tx16*x3; /* rule 521 */ + tx419 = 2.*tx7*x3; /* rule 522 */ + tx420 = tx10*y1; /* rule 523 */ + tx421 = tx9*y1; /* rule 524 */ + tx422 = 2.*tx10*y2; /* rule 525 */ + tx423 = tx13*y2; /* rule 526 */ + tx424 = tx14*y2; /* rule 527 */ + tx425 = tx17*y2; /* rule 528 */ + tx426 = tx9*y3; /* rule 529 */ + tx427 = x1*x3*z1; /* rule 530 */ + tx428 = tx122*z2; /* rule 531 */ + tx429 = tx155*z2; /* rule 532 */ + tx430 = tx206*z2; /* rule 533 */ + tx431 = tx306*z2; /* rule 534 */ + tx432 = x1*x2*z2; /* rule 535 */ + tx433 = tx121*z3; /* rule 536 */ + tx434 = tx154*z3; /* rule 537 */ + tx435 = y1*y3*z3; /* rule 538 */ + tx436 = tx182 + tx183 + tx184 + tx188 + tx189 + tx197 + tx199 + tx201 + tx402 + tx403 + tx408 + tx410 + tx411 + tx412 + tx415 + tx416 + tx420 + tx421 + tx426 + tx427 + tx430 + tx431; /* rule 539 */ + tx437 = tx404 + tx405 + tx406 + tx407 + tx408 + tx409 + tx413 + tx414 + tx416 + tx417 + tx418 + tx419 + tx422 + tx423 + tx424 + tx425 + tx428 + tx429 + tx432 + tx433 + tx434 + tx435; /* rule 540 */ + tx438 = -2.*tx190; /* rule 541 */ + tx439 = -2.*tx192; /* rule 542 */ + tx440 = -tx420; /* rule 543 */ + tx441 = tx32*tx49; /* rule 544 */ + tx442 = tx34*tx49; /* rule 545 */ + tx443 = tx19*tx436*tx917; /* rule 546 */ + tx444 = tx31*tx79; /* rule 547 */ + tx445 = tx206*tx80; /* rule 548 */ + tx446 = tx244*tx80; /* rule 549 */ + tx447 = tx306*tx80; /* rule 550 */ + tx448 = tx343*tx80; /* rule 551 */ + tx449 = tx19*tx437*tx93; /* rule 552 */ + tx450 = tx7*x1; /* rule 553 */ + tx451 = tx8*x1; /* rule 554 */ + tx452 = tx30*x2; /* rule 555 */ + tx453 = tx32*x2; /* rule 556 */ + tx454 = -2.*tx34*x3; /* rule 557 */ + tx455 = tx7*x3; /* rule 558 */ + tx456 = tx12*x4; /* rule 559 */ + tx457 = 2.*tx456; /* rule 560 */ + tx458 = tx16*x4; /* rule 561 */ + tx459 = tx34*x4; /* rule 562 */ + tx460 = tx35*x4; /* rule 563 */ + tx461 = tx10*y2; /* rule 564 */ + tx462 = -2.*tx37*y2; /* rule 565 */ + tx463 = tx31*y3; /* rule 566 */ + tx464 = 2.*tx463; /* rule 567 */ + tx465 = tx33*y3; /* rule 568 */ + tx466 = tx36*y3; /* rule 569 */ + tx467 = -(tx18*y4); /* rule 570 */ + tx468 = tx18*y4; /* rule 571 */ + tx469 = -(tx37*y4); /* rule 572 */ + tx470 = y1*y2*z1; /* rule 573 */ + tx471 = tx206*z3; /* rule 574 */ + tx472 = tx244*z3; /* rule 575 */ + tx473 = tx306*z3; /* rule 576 */ + tx474 = tx343*z3; /* rule 577 */ + tx475 = tx121*z4; /* rule 578 */ + tx476 = tx122*z4; /* rule 579 */ + tx477 = tx154*z4; /* rule 580 */ + tx478 = tx155*z4; /* rule 581 */ + tx479 = y2*y4*z4; /* rule 582 */ + tx480 = tx457; /* rule 583 */ + tx481 = tx464; /* rule 584 */ + tx482 = tx443 + tx449; /* rule 585 */ + tx483 = tx187 + tx194 + tx404 + tx406 + tx413 + tx423 + tx424 + tx432 + tx433 + tx434 + tx438 + tx439 + tx440 + tx445 + tx447 + tx450 + tx451 + tx455 + tx461 + tx470 + tx471 + tx473; /* rule 586 */ + tx484 = tx182 + tx183 + tx185 + tx186 + tx189 + tx196 + tx201 + tx202 + tx441 + tx444 + tx452 + tx453 + tx454 + tx456 + tx462 + tx463 + tx465 + tx468 + tx475 + tx476 + tx477 + tx478; /* rule 587 */ + tx485 = tx185 + tx186 + tx196 + tx202 + tx441 + tx442 + tx446 + tx448 + tx458 + tx459 + tx460 + tx465 + tx466 + tx467 + tx469 + tx472 + tx474 + tx476 + tx478 + tx479 + tx480 + tx481; /* rule 588 */ + tx486 = 2.*tx151*tx19*tx203*tx65; /* rule 589 */ + tx487 = tx19*tx203*tx295*tx77; /* rule 590 */ + tx488 = -(tx295*tx40*tx484*tx90); /* rule 591 */ + tx489 = -2.*tx151*tx482*tx918; /* rule 592 */ + tx490 = -2.*tx294*tx40*tx485*tx918*tx92; /* rule 593 */ + tx491 = 2.*tx151*tx19*tx483*tx918*tx93; /* rule 594 */ + tx492 = power2(tx105); /* rule 595 */ + tx493 = tx486 + tx487 + tx488 + tx489 + tx490 + tx491; /* rule 596 */ + tx494 = tx149*tx492; /* rule 597 */ + tx495 = DEImproperRestraintDPhi*tx493; /* rule 598 */ + dhz2z2 = tx494 + tx495; /* rule 599 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); - tx1411 = -tx1177; /* rule 600 */ - tx1412 = -tx1178; /* rule 601 */ - tx1413 = -tx1179; /* rule 602 */ - tx1414 = -tx1180; /* rule 603 */ - tx1415 = -2.*tx1188; /* rule 604 */ - tx1416 = -tx1188; /* rule 605 */ - tx1417 = -tx1190; /* rule 606 */ - tx1418 = -2.*tx1196; /* rule 607 */ - tx1419 = tx1159*tx964; /* rule 608 */ - tx1420 = tx1160*tx964; /* rule 609 */ - tx1421 = tx1159*x2; /* rule 610 */ - tx1422 = tx1160*x2; /* rule 611 */ - tx1423 = tx941*y3; /* rule 612 */ - tx1424 = 2.*tx1423; /* rule 613 */ - tx1425 = tx944*y3; /* rule 614 */ - tx1426 = x2*y2*y4; /* rule 615 */ - tx1427 = x4*y3*y4; /* rule 616 */ - tx1428 = tx947*z2; /* rule 617 */ - tx1429 = 2.*tx1428; /* rule 618 */ - tx1430 = tx949*z2; /* rule 619 */ - tx1431 = tx931*z4; /* rule 620 */ - tx1432 = tx945*z4; /* rule 621 */ - tx1433 = tx947*z4; /* rule 622 */ - tx1434 = x3*z3*z4; /* rule 623 */ - tx1435 = tx1424; /* rule 624 */ - tx1436 = tx1429; /* rule 625 */ - tx1437 = tx1133 + tx1136 + tx1137 + tx1147 + tx1184 + tx1200 + tx1412 + tx1414 + tx1415 + tx1417 + tx1418 + tx1419 + tx1420 + tx1421 + tx1422 + tx1423 + tx1425 + tx1427 + tx1428 + tx1432 + tx1433 + tx1434; /* rule 626 */ - tx1438 = tx1133 + tx1135 + tx1136 + tx1137 + tx1140 + tx1141 + tx1147 + tx1154 + tx1187 + tx1199 + tx1411 + tx1412 + tx1413 + tx1414 + tx1416 + tx1425 + tx1426 + tx1430 + tx1431 + tx1434 + tx1435 + tx1436; /* rule 627 */ - tx1439 = tx1008*tx1438*tx955; /* rule 628 */ - tx1440 = tx1437*tx1832*tx955; /* rule 629 */ - tx1441 = tx1439 + tx1440; /* rule 630 */ - tx1442 = -2.*tx1209*tx1441*tx1834; /* rule 631 */ - tx1443 = -2.*tx1207*tx1209*tx955*tx980; /* rule 632 */ - tx1444 = power2(tx1024); /* rule 633 */ - tx1445 = tx1212 + tx1213 + tx1214 + tx1216 + tx1442 + tx1443; /* rule 634 */ - tx1446 = tx1064*tx1444; /* rule 635 */ - tx1447 = DEImproperRestraintDPhi*tx1445; /* rule 636 */ - dhx3x3 = tx1446 + tx1447; /* rule 637 */ + tx496 = -tx262; /* rule 601 */ + tx497 = -tx263; /* rule 602 */ + tx498 = -tx264; /* rule 603 */ + tx499 = -tx265; /* rule 604 */ + tx500 = -tx272; /* rule 605 */ + tx501 = -2.*tx275; /* rule 606 */ + tx502 = -tx275; /* rule 607 */ + tx503 = -2.*tx281; /* rule 608 */ + tx504 = tx244*tx49; /* rule 609 */ + tx505 = tx245*tx49; /* rule 610 */ + tx506 = tx244*x2; /* rule 611 */ + tx507 = tx245*x2; /* rule 612 */ + tx508 = tx26*y3; /* rule 613 */ + tx509 = 2.*tx508; /* rule 614 */ + tx510 = tx29*y3; /* rule 615 */ + tx511 = x2*y2*y4; /* rule 616 */ + tx512 = x4*y3*y4; /* rule 617 */ + tx513 = tx32*z2; /* rule 618 */ + tx514 = 2.*tx513; /* rule 619 */ + tx515 = tx34*z2; /* rule 620 */ + tx516 = tx16*z4; /* rule 621 */ + tx517 = tx30*z4; /* rule 622 */ + tx518 = tx32*z4; /* rule 623 */ + tx519 = x3*z3*z4; /* rule 624 */ + tx520 = tx509; /* rule 625 */ + tx521 = tx514; /* rule 626 */ + tx522 = tx217 + tx221 + tx222 + tx232 + tx269 + tx285 + tx497 + tx499 + tx500 + tx501 + tx503 + tx504 + tx505 + tx506 + tx507 + tx508 + tx510 + tx512 + tx513 + tx517 + tx518 + tx519; /* rule 627 */ + tx523 = tx217 + tx220 + tx221 + tx222 + tx225 + tx226 + tx232 + tx237 + tx274 + tx284 + tx496 + tx497 + tx498 + tx499 + tx502 + tx510 + tx511 + tx515 + tx516 + tx519 + tx520 + tx521; /* rule 628 */ + tx524 = tx39*tx522*tx917; /* rule 629 */ + tx525 = tx39*tx523*tx92; /* rule 630 */ + tx526 = tx524 + tx525; /* rule 631 */ + tx527 = -2.*tx292*tx294*tx39*tx65; /* rule 632 */ + tx528 = -2.*tx294*tx526*tx918; /* rule 633 */ + tx529 = power2(tx109); /* rule 634 */ + tx530 = tx297 + tx298 + tx300 + tx301 + tx527 + tx528; /* rule 635 */ + tx531 = tx149*tx529; /* rule 636 */ + tx532 = DEImproperRestraintDPhi*tx530; /* rule 637 */ + dhx3x3 = tx531 + tx532; /* rule 638 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 0, dhx3x3); - tx1448 = -2.*tx1273; /* rule 639 */ - tx1449 = -tx1285; /* rule 640 */ - tx1450 = -tx1286; /* rule 641 */ - tx1451 = -tx1287; /* rule 642 */ - tx1452 = -tx1288; /* rule 643 */ - tx1453 = -2.*tx1297; /* rule 644 */ - tx1454 = -tx1297; /* rule 645 */ - tx1455 = -tx1299; /* rule 646 */ - tx1456 = tx1160*tx965; /* rule 647 */ - tx1457 = tx1258*tx965; /* rule 648 */ - tx1458 = tx941*x2; /* rule 649 */ - tx1459 = tx944*x2; /* rule 650 */ - tx1460 = 2.*tx1459; /* rule 651 */ - tx1461 = tx919*x4; /* rule 652 */ - tx1462 = tx943*x4; /* rule 653 */ - tx1463 = tx944*x4; /* rule 654 */ - tx1464 = tx1160*y2; /* rule 655 */ - tx1465 = tx1258*y2; /* rule 656 */ - tx1466 = x3*x4*y3; /* rule 657 */ - tx1467 = tx946*z3; /* rule 658 */ - tx1468 = 2.*tx1467; /* rule 659 */ - tx1469 = tx952*z3; /* rule 660 */ - tx1470 = y2*z2*z4; /* rule 661 */ - tx1471 = y4*z3*z4; /* rule 662 */ - tx1472 = tx1460; /* rule 663 */ - tx1473 = tx1468; /* rule 664 */ - tx1474 = tx1229 + tx1242 + tx1243 + tx1254 + tx1278 + tx1293 + tx1448 + tx1450 + tx1452 + tx1453 + tx1455 + tx1456 + tx1457 + tx1459 + tx1462 + tx1463 + tx1464 + tx1465 + tx1466 + tx1467 + tx1469 + tx1471; /* rule 665 */ - tx1475 = tx1229 + tx1234 + tx1239 + tx1242 + tx1243 + tx1246 + tx1247 + tx1254 + tx1277 + tx1296 + tx1449 + tx1450 + tx1451 + tx1452 + tx1454 + tx1458 + tx1461 + tx1466 + tx1469 + tx1470 + tx1472 + tx1473; /* rule 666 */ - tx1476 = tx1008*tx1475*tx954; /* rule 667 */ - tx1477 = tx1474*tx1832*tx954; /* rule 668 */ - tx1478 = tx1476 + tx1477; /* rule 669 */ - tx1479 = -2.*tx1209*tx1478*tx1834; /* rule 670 */ - tx1480 = -2.*tx1209*tx1305*tx954*tx980; /* rule 671 */ - tx1481 = power2(tx1028); /* rule 672 */ - tx1482 = tx1308 + tx1309 + tx1310 + tx1312 + tx1479 + tx1480; /* rule 673 */ - tx1483 = tx1064*tx1481; /* rule 674 */ - tx1484 = DEImproperRestraintDPhi*tx1482; /* rule 675 */ - dhy3y3 = tx1483 + tx1484; /* rule 676 */ + tx533 = -2.*tx358; /* rule 640 */ + tx534 = -tx370; /* rule 641 */ + tx535 = -tx371; /* rule 642 */ + tx536 = -tx372; /* rule 643 */ + tx537 = -tx373; /* rule 644 */ + tx538 = -2.*tx382; /* rule 645 */ + tx539 = -tx382; /* rule 646 */ + tx540 = -tx384; /* rule 647 */ + tx541 = tx245*tx50; /* rule 648 */ + tx542 = tx343*tx50; /* rule 649 */ + tx543 = tx26*x2; /* rule 650 */ + tx544 = tx29*x2; /* rule 651 */ + tx545 = 2.*tx544; /* rule 652 */ + tx546 = tx28*x4; /* rule 653 */ + tx547 = tx29*x4; /* rule 654 */ + tx548 = tx4*x4; /* rule 655 */ + tx549 = tx245*y2; /* rule 656 */ + tx550 = tx343*y2; /* rule 657 */ + tx551 = x3*x4*y3; /* rule 658 */ + tx552 = tx31*z3; /* rule 659 */ + tx553 = 2.*tx552; /* rule 660 */ + tx554 = tx37*z3; /* rule 661 */ + tx555 = y2*z2*z4; /* rule 662 */ + tx556 = y4*z3*z4; /* rule 663 */ + tx557 = tx545; /* rule 664 */ + tx558 = tx553; /* rule 665 */ + tx559 = tx317 + tx327 + tx328 + tx338 + tx364 + tx378 + tx533 + tx535 + tx537 + tx538 + tx540 + tx541 + tx542 + tx544 + tx546 + tx547 + tx549 + tx550 + tx551 + tx552 + tx554 + tx556; /* rule 666 */ + tx560 = tx317 + tx319 + tx324 + tx327 + tx328 + tx331 + tx332 + tx338 + tx363 + tx381 + tx534 + tx535 + tx536 + tx537 + tx539 + tx543 + tx548 + tx551 + tx554 + tx555 + tx557 + tx558; /* rule 667 */ + tx561 = tx38*tx559*tx917; /* rule 668 */ + tx562 = tx38*tx560*tx92; /* rule 669 */ + tx563 = tx561 + tx562; /* rule 670 */ + tx564 = -2.*tx294*tx38*tx390*tx65; /* rule 671 */ + tx565 = -2.*tx294*tx563*tx918; /* rule 672 */ + tx566 = power2(tx113); /* rule 673 */ + tx567 = tx393 + tx394 + tx396 + tx397 + tx564 + tx565; /* rule 674 */ + tx568 = tx149*tx566; /* rule 675 */ + tx569 = DEImproperRestraintDPhi*tx567; /* rule 676 */ + dhy3y3 = tx568 + tx569; /* rule 677 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 1, dhy3y3); - tx1485 = -2.*tx1371; /* rule 678 */ - tx1486 = -tx1371; /* rule 679 */ - tx1487 = -tx1374; /* rule 680 */ - tx1488 = -2.*tx1378; /* rule 681 */ - tx1489 = -tx1390; /* rule 682 */ - tx1490 = -tx1391; /* rule 683 */ - tx1491 = -tx1392; /* rule 684 */ - tx1492 = -tx1393; /* rule 685 */ - tx1493 = tx1159*tx966; /* rule 686 */ - tx1494 = tx1258*tx966; /* rule 687 */ - tx1495 = tx947*x3; /* rule 688 */ - tx1496 = tx949*x3; /* rule 689 */ - tx1497 = 2.*tx1496; /* rule 690 */ - tx1498 = tx946*y2; /* rule 691 */ - tx1499 = tx952*y2; /* rule 692 */ - tx1500 = 2.*tx1499; /* rule 693 */ - tx1501 = tx929*y4; /* rule 694 */ - tx1502 = tx951*y4; /* rule 695 */ - tx1503 = tx952*y4; /* rule 696 */ - tx1504 = tx1159*z2; /* rule 697 */ - tx1505 = tx1258*z2; /* rule 698 */ - tx1506 = x2*x4*z2; /* rule 699 */ - tx1507 = y3*y4*z3; /* rule 700 */ - tx1508 = x3*x4*z4; /* rule 701 */ - tx1509 = tx1497; /* rule 702 */ - tx1510 = tx1500; /* rule 703 */ - tx1511 = tx1325 + tx1334 + tx1343 + tx1344 + tx1368 + tx1383 + tx1485 + tx1487 + tx1488 + tx1490 + tx1492 + tx1493 + tx1494 + tx1495 + tx1496 + tx1499 + tx1502 + tx1503 + tx1504 + tx1505 + tx1507 + tx1508; /* rule 704 */ - tx1512 = tx1325 + tx1328 + tx1334 + tx1339 + tx1343 + tx1344 + tx1348 + tx1349 + tx1373 + tx1382 + tx1486 + tx1489 + tx1490 + tx1491 + tx1492 + tx1495 + tx1498 + tx1501 + tx1506 + tx1507 + tx1509 + tx1510; /* rule 705 */ - tx1513 = tx1008*tx1512*tx953; /* rule 706 */ - tx1514 = tx1511*tx1832*tx953; /* rule 707 */ - tx1515 = tx1513 + tx1514; /* rule 708 */ - tx1516 = -2.*tx1209*tx1515*tx1834; /* rule 709 */ - tx1517 = -2.*tx1209*tx1399*tx953*tx980; /* rule 710 */ - tx1518 = power2(tx1032); /* rule 711 */ - tx1519 = tx1402 + tx1403 + tx1404 + tx1406 + tx1516 + tx1517; /* rule 712 */ - tx1520 = tx1064*tx1518; /* rule 713 */ - tx1521 = DEImproperRestraintDPhi*tx1519; /* rule 714 */ - dhz3z3 = tx1520 + tx1521; /* rule 715 */ + tx570 = -2.*tx456; /* rule 679 */ + tx571 = -tx456; /* rule 680 */ + tx572 = -tx459; /* rule 681 */ + tx573 = -2.*tx463; /* rule 682 */ + tx574 = -tx475; /* rule 683 */ + tx575 = -tx476; /* rule 684 */ + tx576 = -tx477; /* rule 685 */ + tx577 = -tx478; /* rule 686 */ + tx578 = tx244*tx51; /* rule 687 */ + tx579 = tx343*tx51; /* rule 688 */ + tx580 = tx32*x3; /* rule 689 */ + tx581 = tx34*x3; /* rule 690 */ + tx582 = 2.*tx581; /* rule 691 */ + tx583 = tx31*y2; /* rule 692 */ + tx584 = tx37*y2; /* rule 693 */ + tx585 = 2.*tx584; /* rule 694 */ + tx586 = tx14*y4; /* rule 695 */ + tx587 = tx36*y4; /* rule 696 */ + tx588 = tx37*y4; /* rule 697 */ + tx589 = tx244*z2; /* rule 698 */ + tx590 = tx343*z2; /* rule 699 */ + tx591 = x2*x4*z2; /* rule 700 */ + tx592 = y3*y4*z3; /* rule 701 */ + tx593 = x3*x4*z4; /* rule 702 */ + tx594 = tx582; /* rule 703 */ + tx595 = tx585; /* rule 704 */ + tx596 = tx409 + tx418 + tx428 + tx429 + tx453 + tx468 + tx570 + tx572 + tx573 + tx575 + tx577 + tx578 + tx579 + tx580 + tx581 + tx584 + tx587 + tx588 + tx589 + tx590 + tx592 + tx593; /* rule 705 */ + tx597 = tx409 + tx413 + tx418 + tx424 + tx428 + tx429 + tx433 + tx434 + tx458 + tx467 + tx571 + tx574 + tx575 + tx576 + tx577 + tx580 + tx583 + tx586 + tx591 + tx592 + tx594 + tx595; /* rule 706 */ + tx598 = tx40*tx596*tx917; /* rule 707 */ + tx599 = tx40*tx597*tx92; /* rule 708 */ + tx600 = tx598 + tx599; /* rule 709 */ + tx601 = -2.*tx294*tx40*tx484*tx65; /* rule 710 */ + tx602 = -2.*tx294*tx600*tx918; /* rule 711 */ + tx603 = power2(tx117); /* rule 712 */ + tx604 = tx487 + tx488 + tx490 + tx491 + tx601 + tx602; /* rule 713 */ + tx605 = tx149*tx603; /* rule 714 */ + tx606 = DEImproperRestraintDPhi*tx604; /* rule 715 */ + dhz3z3 = tx605 + tx606; /* rule 716 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I3, 2, dhz3z3); - tx1522 = tx1064*tx1209*tx1832*tx958; /* rule 717 */ - tx1523 = -6.*EraseLinearDihedral*K*TWOPI*tx1207*tx1209*tx955*tx980*tx985*tx990*tx991; /* rule 718 */ - dhx4x4 = tx1522 + tx1523; /* rule 719 */ + tx607 = tx149*tx294*tx42*tx917; /* rule 718 */ + tx608 = -6.*EraseLinearDihedral*K*TWOPI*tx292*tx294*tx39*tx65*tx70*tx75*tx76; /* rule 719 */ + dhx4x4 = tx607 + tx608; /* rule 720 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 0, dhx4x4); - tx1524 = tx1064*tx1209*tx1832*tx957; /* rule 721 */ - tx1525 = -6.*EraseLinearDihedral*K*TWOPI*tx1209*tx1305*tx954*tx980*tx985*tx990*tx991; /* rule 722 */ - dhy4y4 = tx1524 + tx1525; /* rule 723 */ + tx609 = tx149*tx294*tx41*tx917; /* rule 722 */ + tx610 = -6.*EraseLinearDihedral*K*TWOPI*tx294*tx38*tx390*tx65*tx70*tx75*tx76; /* rule 723 */ + dhy4y4 = tx609 + tx610; /* rule 724 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I4, 1, I4, 1, dhy4y4); - tx1526 = tx1064*tx1209*tx1832*tx956; /* rule 725 */ - tx1527 = -6.*EraseLinearDihedral*K*TWOPI*tx1209*tx1399*tx953*tx980*tx985*tx990*tx991; /* rule 726 */ - dhz4z4 = tx1526 + tx1527; /* rule 727 */ + tx611 = tx149*tx294*tx43*tx917; /* rule 726 */ + tx612 = -6.*EraseLinearDihedral*K*TWOPI*tx294*tx40*tx484*tx65*tx70*tx75*tx76; /* rule 727 */ + dhz4z4 = tx611 + tx612; /* rule 728 */ IMPROPER_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I4, 2, I4, 2, dhz4z4); #ifdef IMPROPER_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN //[ if (calcOffDiagonalHessian) { - tx1528 = tx1065*tx935; /* rule 731 */ - tx1529 = tx1093*tx936; /* rule 732 */ - tx1530 = tx1528 + tx1529; /* rule 733 */ - tx1531 = tx1064*tx1066*tx1832*tx935*tx936; /* rule 734 */ - tx1532 = DEImproperRestraintDPhi*tx1066*tx1530*tx980; /* rule 735 */ - ohx1y1 = tx1531 + tx1532; /* rule 736 */ + tx613 = tx150*tx20; /* rule 732 */ + tx614 = tx178*tx21; /* rule 733 */ + tx615 = tx613 + tx614; /* rule 734 */ + tx616 = tx149*tx151*tx20*tx21*tx917; /* rule 735 */ + tx617 = DEImproperRestraintDPhi*tx151*tx615*tx65; /* rule 736 */ + ohx1y1 = tx616 + tx617; /* rule 737 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tx1533 = tx1065*tx934; /* rule 738 */ - tx1534 = tx1118*tx936; /* rule 739 */ - tx1535 = tx1533 + tx1534; /* rule 740 */ - tx1536 = tx1064*tx1066*tx1832*tx934*tx936; /* rule 741 */ - tx1537 = DEImproperRestraintDPhi*tx1066*tx1535*tx980; /* rule 742 */ - ohx1z1 = tx1536 + tx1537; /* rule 743 */ + tx618 = tx150*tx19; /* rule 739 */ + tx619 = tx203*tx21; /* rule 740 */ + tx620 = tx618 + tx619; /* rule 741 */ + tx621 = tx149*tx151*tx19*tx21*tx917; /* rule 742 */ + tx622 = DEImproperRestraintDPhi*tx151*tx620*tx65; /* rule 743 */ + ohx1z1 = tx621 + tx622; /* rule 744 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx1538 = tx1066*tx1205*tx1834; /* rule 745 */ - tx1539 = -2.*tx1065*tx1066*tx936*tx980; /* rule 746 */ - tx1540 = tx1538 + tx1539; /* rule 747 */ - tx1541 = -(tx1011*tx1012*tx1064); /* rule 748 */ - tx1542 = DEImproperRestraintDPhi*tx1540; /* rule 749 */ - ohx1x2 = tx1541 + tx1542; /* rule 750 */ + tx623 = -2.*tx150*tx151*tx21*tx65; /* rule 746 */ + tx624 = tx151*tx290*tx918; /* rule 747 */ + tx625 = tx623 + tx624; /* rule 748 */ + tx626 = DEImproperRestraintDPhi*tx625; /* rule 749 */ + tx627 = -(tx149*tx94*tx97); /* rule 750 */ + ohx1x2 = tx626 + tx627; /* rule 751 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tx1543 = tx1005*tx1256*tx936; /* rule 752 */ - tx1544 = tx1157*tx1832*tx935; /* rule 753 */ - tx1545 = tx1543 + tx1544; /* rule 754 */ - tx1546 = tx1066*tx1545*tx1834; /* rule 755 */ - tx1547 = -(tx1066*tx1530*tx980); /* rule 756 */ - tx1548 = tx1546 + tx1547; /* rule 757 */ - tx1549 = -(tx1011*tx1016*tx1064); /* rule 758 */ - tx1550 = DEImproperRestraintDPhi*tx1548; /* rule 759 */ - ohx1y2 = tx1549 + tx1550; /* rule 760 */ + tx628 = tx20*tx242*tx917; /* rule 753 */ + tx629 = tx21*tx341*tx93; /* rule 754 */ + tx630 = tx628 + tx629; /* rule 755 */ + tx631 = -(tx151*tx615*tx65); /* rule 756 */ + tx632 = tx151*tx630*tx918; /* rule 757 */ + tx633 = tx631 + tx632; /* rule 758 */ + tx634 = DEImproperRestraintDPhi*tx633; /* rule 759 */ + tx635 = -(tx101*tx149*tx94); /* rule 760 */ + ohx1y2 = tx634 + tx635; /* rule 761 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - tx1551 = tx1005*tx1352*tx936; /* rule 762 */ - tx1552 = tx1157*tx1832*tx934; /* rule 763 */ - tx1553 = tx1551 + tx1552; /* rule 764 */ - tx1554 = tx1066*tx1553*tx1834; /* rule 765 */ - tx1555 = -(tx1066*tx1535*tx980); /* rule 766 */ - tx1556 = tx1554 + tx1555; /* rule 767 */ - tx1557 = -(tx1011*tx1020*tx1064); /* rule 768 */ - tx1558 = DEImproperRestraintDPhi*tx1556; /* rule 769 */ - ohx1z2 = tx1557 + tx1558; /* rule 770 */ + tx636 = tx19*tx242*tx917; /* rule 763 */ + tx637 = tx21*tx437*tx93; /* rule 764 */ + tx638 = tx636 + tx637; /* rule 765 */ + tx639 = -(tx151*tx620*tx65); /* rule 766 */ + tx640 = tx151*tx638*tx918; /* rule 767 */ + tx641 = tx639 + tx640; /* rule 768 */ + tx642 = DEImproperRestraintDPhi*tx641; /* rule 769 */ + tx643 = -(tx105*tx149*tx94); /* rule 770 */ + ohx1z2 = tx642 + tx643; /* rule 771 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - tx1559 = -(tx1011*tx1024*tx1064); /* rule 772 */ - tx1560 = -3*EraseLinearDihedral*K*TWOPI*tx1538*tx985*tx990*tx991; /* rule 773 */ - ohx1x3 = tx1559 + tx1560; /* rule 774 */ + tx644 = -3*EraseLinearDihedral*K*TWOPI*tx624*tx70*tx75*tx76; /* rule 773 */ + tx645 = -(tx109*tx149*tx94); /* rule 774 */ + ohx1x3 = tx644 + tx645; /* rule 775 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 0, ohx1x3); - tx1561 = -(tx1011*tx1028*tx1064); /* rule 776 */ - tx1562 = -3*EraseLinearDihedral*K*TWOPI*tx1546*tx985*tx990*tx991; /* rule 777 */ - ohx1y3 = tx1561 + tx1562; /* rule 778 */ + tx646 = -3*EraseLinearDihedral*K*TWOPI*tx632*tx70*tx75*tx76; /* rule 777 */ + tx647 = -(tx113*tx149*tx94); /* rule 778 */ + ohx1y3 = tx646 + tx647; /* rule 779 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 1, ohx1y3); - tx1563 = -(tx1011*tx1032*tx1064); /* rule 780 */ - tx1564 = -3*EraseLinearDihedral*K*TWOPI*tx1554*tx985*tx990*tx991; /* rule 781 */ - ohx1z3 = tx1563 + tx1564; /* rule 782 */ + tx648 = -3*EraseLinearDihedral*K*TWOPI*tx640*tx70*tx75*tx76; /* rule 781 */ + tx649 = -(tx117*tx149*tx94); /* rule 782 */ + ohx1z3 = tx648 + tx649; /* rule 783 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I3, 2, ohx1z3); - ohx1x4 = -(tx1006*tx1064*tx1832*tx962*tx992); /* rule 784 */ + ohx1x4 = -(tx149*tx46*tx77*tx90*tx917); /* rule 785 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 0, ohx1x4); - ohx1y4 = -(tx1006*tx1064*tx1832*tx936*tx954*tx992); /* rule 786 */ + ohx1y4 = -(tx149*tx21*tx38*tx77*tx90*tx917); /* rule 787 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 1, ohx1y4); - ohx1z4 = -(tx1006*tx1064*tx1832*tx936*tx953*tx992); /* rule 788 */ + ohx1z4 = -(tx149*tx21*tx40*tx77*tx90*tx917); /* rule 789 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I4, 2, ohx1z4); - tx1565 = tx1093*tx934; /* rule 790 */ - tx1566 = tx1118*tx935; /* rule 791 */ - tx1567 = tx1565 + tx1566; /* rule 792 */ - tx1568 = tx1064*tx1066*tx1832*tx934*tx935; /* rule 793 */ - tx1569 = DEImproperRestraintDPhi*tx1066*tx1567*tx980; /* rule 794 */ - ohy1z1 = tx1568 + tx1569; /* rule 795 */ + tx650 = tx178*tx19; /* rule 791 */ + tx651 = tx20*tx203; /* rule 792 */ + tx652 = tx650 + tx651; /* rule 793 */ + tx653 = tx149*tx151*tx19*tx20*tx917; /* rule 794 */ + tx654 = DEImproperRestraintDPhi*tx151*tx65*tx652; /* rule 795 */ + ohy1z1 = tx653 + tx654; /* rule 796 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - tx1570 = tx1005*tx1158*tx935; /* rule 797 */ - tx1571 = tx1257*tx1832*tx936; /* rule 798 */ - tx1572 = tx1570 + tx1571; /* rule 799 */ - tx1573 = tx1066*tx1572*tx1834; /* rule 800 */ - tx1574 = tx1547 + tx1573; /* rule 801 */ - tx1575 = -(tx1012*tx1015*tx1064); /* rule 802 */ - tx1576 = DEImproperRestraintDPhi*tx1574; /* rule 803 */ - ohy1x2 = tx1575 + tx1576; /* rule 804 */ + tx655 = tx21*tx342*tx917; /* rule 798 */ + tx656 = tx20*tx243*tx93; /* rule 799 */ + tx657 = tx655 + tx656; /* rule 800 */ + tx658 = tx151*tx657*tx918; /* rule 801 */ + tx659 = tx631 + tx658; /* rule 802 */ + tx660 = DEImproperRestraintDPhi*tx659; /* rule 803 */ + tx661 = -(tx149*tx97*tx98); /* rule 804 */ + ohy1x2 = tx660 + tx661; /* rule 805 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx1577 = tx1066*tx1303*tx1834; /* rule 806 */ - tx1578 = -2.*tx1066*tx1093*tx935*tx980; /* rule 807 */ - tx1579 = tx1577 + tx1578; /* rule 808 */ - tx1580 = -(tx1015*tx1016*tx1064); /* rule 809 */ - tx1581 = DEImproperRestraintDPhi*tx1579; /* rule 810 */ - ohy1y2 = tx1580 + tx1581; /* rule 811 */ + tx662 = -2.*tx151*tx178*tx20*tx65; /* rule 807 */ + tx663 = tx151*tx388*tx918; /* rule 808 */ + tx664 = tx662 + tx663; /* rule 809 */ + tx665 = DEImproperRestraintDPhi*tx664; /* rule 810 */ + tx666 = -(tx101*tx149*tx98); /* rule 811 */ + ohy1y2 = tx665 + tx666; /* rule 812 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - tx1582 = tx1005*tx1352*tx935; /* rule 813 */ - tx1583 = tx1257*tx1832*tx934; /* rule 814 */ - tx1584 = tx1582 + tx1583; /* rule 815 */ - tx1585 = tx1066*tx1584*tx1834; /* rule 816 */ - tx1586 = -(tx1066*tx1567*tx980); /* rule 817 */ - tx1587 = tx1585 + tx1586; /* rule 818 */ - tx1588 = -(tx1015*tx1020*tx1064); /* rule 819 */ - tx1589 = DEImproperRestraintDPhi*tx1587; /* rule 820 */ - ohy1z2 = tx1588 + tx1589; /* rule 821 */ + tx667 = tx19*tx342*tx917; /* rule 814 */ + tx668 = tx20*tx437*tx93; /* rule 815 */ + tx669 = tx667 + tx668; /* rule 816 */ + tx670 = -(tx151*tx65*tx652); /* rule 817 */ + tx671 = tx151*tx669*tx918; /* rule 818 */ + tx672 = tx670 + tx671; /* rule 819 */ + tx673 = DEImproperRestraintDPhi*tx672; /* rule 820 */ + tx674 = -(tx105*tx149*tx98); /* rule 821 */ + ohy1z2 = tx673 + tx674; /* rule 822 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - tx1590 = -(tx1015*tx1024*tx1064); /* rule 823 */ - tx1591 = -3*EraseLinearDihedral*K*TWOPI*tx1573*tx985*tx990*tx991; /* rule 824 */ - ohy1x3 = tx1590 + tx1591; /* rule 825 */ + tx675 = -3*EraseLinearDihedral*K*TWOPI*tx658*tx70*tx75*tx76; /* rule 824 */ + tx676 = -(tx109*tx149*tx98); /* rule 825 */ + ohy1x3 = tx675 + tx676; /* rule 826 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 0, ohy1x3); - tx1592 = -(tx1015*tx1028*tx1064); /* rule 827 */ - tx1593 = -3*EraseLinearDihedral*K*TWOPI*tx1577*tx985*tx990*tx991; /* rule 828 */ - ohy1y3 = tx1592 + tx1593; /* rule 829 */ + tx677 = -3*EraseLinearDihedral*K*TWOPI*tx663*tx70*tx75*tx76; /* rule 828 */ + tx678 = -(tx113*tx149*tx98); /* rule 829 */ + ohy1y3 = tx677 + tx678; /* rule 830 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 1, ohy1y3); - tx1594 = -(tx1015*tx1032*tx1064); /* rule 831 */ - tx1595 = -3*EraseLinearDihedral*K*TWOPI*tx1585*tx985*tx990*tx991; /* rule 832 */ - ohy1z3 = tx1594 + tx1595; /* rule 833 */ + tx679 = -3*EraseLinearDihedral*K*TWOPI*tx671*tx70*tx75*tx76; /* rule 832 */ + tx680 = -(tx117*tx149*tx98); /* rule 833 */ + ohy1z3 = tx679 + tx680; /* rule 834 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I3, 2, ohy1z3); - ohy1x4 = -(tx1006*tx1064*tx1832*tx935*tx955*tx992); /* rule 835 */ + ohy1x4 = -(tx149*tx20*tx39*tx77*tx90*tx917); /* rule 836 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 0, ohy1x4); - ohy1y4 = -(tx1006*tx1064*tx1832*tx961*tx992); /* rule 837 */ + ohy1y4 = -(tx149*tx45*tx77*tx90*tx917); /* rule 838 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 1, ohy1y4); - ohy1z4 = -(tx1006*tx1064*tx1832*tx935*tx953*tx992); /* rule 839 */ + ohy1z4 = -(tx149*tx20*tx40*tx77*tx90*tx917); /* rule 840 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I4, 2, ohy1z4); - tx1596 = tx1005*tx1158*tx934; /* rule 841 */ - tx1597 = tx1351*tx1832*tx936; /* rule 842 */ - tx1598 = tx1596 + tx1597; /* rule 843 */ - tx1599 = tx1066*tx1598*tx1834; /* rule 844 */ - tx1600 = tx1555 + tx1599; /* rule 845 */ - tx1601 = -(tx1012*tx1019*tx1064); /* rule 846 */ - tx1602 = DEImproperRestraintDPhi*tx1600; /* rule 847 */ - ohz1x2 = tx1601 + tx1602; /* rule 848 */ + tx681 = tx21*tx436*tx917; /* rule 842 */ + tx682 = tx19*tx243*tx93; /* rule 843 */ + tx683 = tx681 + tx682; /* rule 844 */ + tx684 = tx151*tx683*tx918; /* rule 845 */ + tx685 = tx639 + tx684; /* rule 846 */ + tx686 = DEImproperRestraintDPhi*tx685; /* rule 847 */ + tx687 = -(tx102*tx149*tx97); /* rule 848 */ + ohz1x2 = tx686 + tx687; /* rule 849 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - tx1603 = tx1005*tx1256*tx934; /* rule 850 */ - tx1604 = tx1351*tx1832*tx935; /* rule 851 */ - tx1605 = tx1603 + tx1604; /* rule 852 */ - tx1606 = tx1066*tx1605*tx1834; /* rule 853 */ - tx1607 = tx1586 + tx1606; /* rule 854 */ - tx1608 = -(tx1016*tx1019*tx1064); /* rule 855 */ - tx1609 = DEImproperRestraintDPhi*tx1607; /* rule 856 */ - ohz1y2 = tx1608 + tx1609; /* rule 857 */ + tx688 = tx20*tx436*tx917; /* rule 851 */ + tx689 = tx19*tx341*tx93; /* rule 852 */ + tx690 = tx688 + tx689; /* rule 853 */ + tx691 = tx151*tx690*tx918; /* rule 854 */ + tx692 = tx670 + tx691; /* rule 855 */ + tx693 = -(tx101*tx102*tx149); /* rule 856 */ + tx694 = DEImproperRestraintDPhi*tx692; /* rule 857 */ + ohz1y2 = tx693 + tx694; /* rule 858 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx1610 = tx1066*tx1397*tx1834; /* rule 859 */ - tx1611 = -2.*tx1066*tx1118*tx934*tx980; /* rule 860 */ - tx1612 = tx1610 + tx1611; /* rule 861 */ - tx1613 = -(tx1019*tx1020*tx1064); /* rule 862 */ - tx1614 = DEImproperRestraintDPhi*tx1612; /* rule 863 */ - ohz1z2 = tx1613 + tx1614; /* rule 864 */ + tx695 = -2.*tx151*tx19*tx203*tx65; /* rule 860 */ + tx696 = tx151*tx482*tx918; /* rule 861 */ + tx697 = tx695 + tx696; /* rule 862 */ + tx698 = -(tx102*tx105*tx149); /* rule 863 */ + tx699 = DEImproperRestraintDPhi*tx697; /* rule 864 */ + ohz1z2 = tx698 + tx699; /* rule 865 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - tx1615 = -(tx1019*tx1024*tx1064); /* rule 866 */ - tx1616 = -3*EraseLinearDihedral*K*TWOPI*tx1599*tx985*tx990*tx991; /* rule 867 */ - ohz1x3 = tx1615 + tx1616; /* rule 868 */ + tx700 = -(tx102*tx109*tx149); /* rule 867 */ + tx701 = -3*EraseLinearDihedral*K*TWOPI*tx684*tx70*tx75*tx76; /* rule 868 */ + ohz1x3 = tx700 + tx701; /* rule 869 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 0, ohz1x3); - tx1617 = -(tx1019*tx1028*tx1064); /* rule 870 */ - tx1618 = -3*EraseLinearDihedral*K*TWOPI*tx1606*tx985*tx990*tx991; /* rule 871 */ - ohz1y3 = tx1617 + tx1618; /* rule 872 */ + tx702 = -(tx102*tx113*tx149); /* rule 871 */ + tx703 = -3*EraseLinearDihedral*K*TWOPI*tx691*tx70*tx75*tx76; /* rule 872 */ + ohz1y3 = tx702 + tx703; /* rule 873 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 1, ohz1y3); - tx1619 = -(tx1019*tx1032*tx1064); /* rule 874 */ - tx1620 = -3*EraseLinearDihedral*K*TWOPI*tx1610*tx985*tx990*tx991; /* rule 875 */ - ohz1z3 = tx1619 + tx1620; /* rule 876 */ + tx704 = -(tx102*tx117*tx149); /* rule 875 */ + tx705 = -3*EraseLinearDihedral*K*TWOPI*tx696*tx70*tx75*tx76; /* rule 876 */ + ohz1z3 = tx704 + tx705; /* rule 877 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I3, 2, ohz1z3); - ohz1x4 = -(tx1006*tx1064*tx1832*tx934*tx955*tx992); /* rule 878 */ + ohz1x4 = -(tx149*tx19*tx39*tx77*tx90*tx917); /* rule 879 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 0, ohz1x4); - ohz1y4 = -(tx1006*tx1064*tx1832*tx934*tx954*tx992); /* rule 880 */ + ohz1y4 = -(tx149*tx19*tx38*tx77*tx90*tx917); /* rule 881 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 1, ohz1y4); - ohz1z4 = -(tx1006*tx1064*tx1832*tx960*tx992); /* rule 882 */ + ohz1z4 = -(tx149*tx47*tx77*tx90*tx917); /* rule 883 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I4, 2, ohz1z4); - tx1621 = tx1206*tx935; /* rule 884 */ - tx1622 = tx1304*tx936; /* rule 885 */ - tx1623 = tx1207*tx954; /* rule 886 */ - tx1624 = tx1208*tx954; /* rule 887 */ - tx1625 = tx1305*tx955; /* rule 888 */ - tx1626 = tx1306*tx955; /* rule 889 */ - tx1627 = tx1621 + tx1622; /* rule 890 */ - tx1628 = tx1623 + tx1625; /* rule 891 */ - tx1629 = tx1624 + tx1626; /* rule 892 */ - tx1630 = -tx1546; /* rule 893 */ - tx1631 = -tx1573; /* rule 894 */ - tx1632 = tx1005*tx1066*tx1627*tx1834; /* rule 895 */ - tx1633 = -0.5*tx1006*tx1210*tx1628; /* rule 896 */ - tx1634 = -(tx1008*tx1209*tx1629*tx1834); /* rule 897 */ - tx1635 = tx1066*tx1530*tx980; /* rule 898 */ - tx1636 = 0.5*tx1210*tx1530*tx992; /* rule 899 */ - tx1637 = tx1630 + tx1631 + tx1632 + tx1633 + tx1634 + tx1635 + tx1636; /* rule 900 */ - tx1638 = tx1012*tx1016*tx1064; /* rule 901 */ - tx1639 = DEImproperRestraintDPhi*tx1637; /* rule 902 */ - ohx2y2 = tx1638 + tx1639; /* rule 903 */ + tx706 = tx20*tx291; /* rule 885 */ + tx707 = tx292*tx38; /* rule 886 */ + tx708 = tx293*tx38; /* rule 887 */ + tx709 = tx21*tx389; /* rule 888 */ + tx710 = tx39*tx390; /* rule 889 */ + tx711 = tx39*tx391; /* rule 890 */ + tx712 = tx706 + tx709; /* rule 891 */ + tx713 = tx707 + tx710; /* rule 892 */ + tx714 = tx708 + tx711; /* rule 893 */ + tx715 = -tx632; /* rule 894 */ + tx716 = tx151*tx615*tx65; /* rule 895 */ + tx717 = -tx658; /* rule 896 */ + tx718 = 0.5*tx295*tx615*tx77; /* rule 897 */ + tx719 = -0.5*tx295*tx713*tx90; /* rule 898 */ + tx720 = -(tx294*tx714*tx918*tx92); /* rule 899 */ + tx721 = tx151*tx712*tx918*tx93; /* rule 900 */ + tx722 = tx715 + tx716 + tx717 + tx718 + tx719 + tx720 + tx721; /* rule 901 */ + tx723 = DEImproperRestraintDPhi*tx722; /* rule 902 */ + tx724 = tx101*tx149*tx97; /* rule 903 */ + ohx2y2 = tx723 + tx724; /* rule 904 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - tx1640 = tx1206*tx934; /* rule 905 */ - tx1641 = tx1398*tx936; /* rule 906 */ - tx1642 = tx1207*tx953; /* rule 907 */ - tx1643 = tx1208*tx953; /* rule 908 */ - tx1644 = tx1399*tx955; /* rule 909 */ - tx1645 = tx1400*tx955; /* rule 910 */ - tx1646 = tx1640 + tx1641; /* rule 911 */ - tx1647 = tx1642 + tx1644; /* rule 912 */ - tx1648 = tx1643 + tx1645; /* rule 913 */ - tx1649 = -tx1554; /* rule 914 */ - tx1650 = -tx1599; /* rule 915 */ - tx1651 = tx1005*tx1066*tx1646*tx1834; /* rule 916 */ - tx1652 = -0.5*tx1006*tx1210*tx1647; /* rule 917 */ - tx1653 = -(tx1008*tx1209*tx1648*tx1834); /* rule 918 */ - tx1654 = tx1066*tx1535*tx980; /* rule 919 */ - tx1655 = 0.5*tx1210*tx1535*tx992; /* rule 920 */ - tx1656 = tx1649 + tx1650 + tx1651 + tx1652 + tx1653 + tx1654 + tx1655; /* rule 921 */ - tx1657 = tx1012*tx1020*tx1064; /* rule 922 */ - tx1658 = DEImproperRestraintDPhi*tx1656; /* rule 923 */ - ohx2z2 = tx1657 + tx1658; /* rule 924 */ + tx725 = tx19*tx291; /* rule 906 */ + tx726 = tx292*tx40; /* rule 907 */ + tx727 = tx293*tx40; /* rule 908 */ + tx728 = tx21*tx483; /* rule 909 */ + tx729 = tx39*tx484; /* rule 910 */ + tx730 = tx39*tx485; /* rule 911 */ + tx731 = tx725 + tx728; /* rule 912 */ + tx732 = tx726 + tx729; /* rule 913 */ + tx733 = tx727 + tx730; /* rule 914 */ + tx734 = -tx640; /* rule 915 */ + tx735 = tx151*tx620*tx65; /* rule 916 */ + tx736 = -tx684; /* rule 917 */ + tx737 = 0.5*tx295*tx620*tx77; /* rule 918 */ + tx738 = -0.5*tx295*tx732*tx90; /* rule 919 */ + tx739 = -(tx294*tx733*tx918*tx92); /* rule 920 */ + tx740 = tx151*tx731*tx918*tx93; /* rule 921 */ + tx741 = tx734 + tx735 + tx736 + tx737 + tx738 + tx739 + tx740; /* rule 922 */ + tx742 = DEImproperRestraintDPhi*tx741; /* rule 923 */ + tx743 = tx105*tx149*tx97; /* rule 924 */ + ohx2z2 = tx742 + tx743; /* rule 925 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - tx1659 = -tx1216; /* rule 926 */ - tx1660 = tx1209*tx1441*tx1834; /* rule 927 */ - tx1661 = -2.*tx1005*tx1066*tx1206*tx1834*tx936; /* rule 928 */ - tx1662 = 2.*tx1008*tx1208*tx1209*tx1834*tx955; /* rule 929 */ - tx1663 = tx1006*tx1207*tx1210*tx955; /* rule 930 */ - tx1664 = tx1538 + tx1659 + tx1660 + tx1661 + tx1662 + tx1663; /* rule 931 */ - tx1665 = tx1012*tx1024*tx1064; /* rule 932 */ - tx1666 = DEImproperRestraintDPhi*tx1664; /* rule 933 */ - ohx2x3 = tx1665 + tx1666; /* rule 934 */ + tx744 = -tx297; /* rule 927 */ + tx745 = tx292*tx295*tx39*tx90; /* rule 928 */ + tx746 = tx294*tx526*tx918; /* rule 929 */ + tx747 = 2.*tx293*tx294*tx39*tx918*tx92; /* rule 930 */ + tx748 = -2.*tx151*tx21*tx291*tx918*tx93; /* rule 931 */ + tx749 = tx624 + tx744 + tx745 + tx746 + tx747 + tx748; /* rule 932 */ + tx750 = DEImproperRestraintDPhi*tx749; /* rule 933 */ + tx751 = tx109*tx149*tx97; /* rule 934 */ + ohx2x3 = tx750 + tx751; /* rule 935 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 0, ohx2x3); - tx1667 = tx1008*tx1438*tx954; /* rule 936 */ - tx1668 = tx1474*tx1832*tx955; /* rule 937 */ - tx1669 = tx1667 + tx1668; /* rule 938 */ - tx1670 = 0.5*tx1006*tx1210*tx1628; /* rule 939 */ - tx1671 = tx1008*tx1209*tx1629*tx1834; /* rule 940 */ - tx1672 = -tx1632; /* rule 941 */ - tx1673 = tx1209*tx1669*tx1834; /* rule 942 */ - tx1674 = -0.5*tx1210*tx1530*tx992; /* rule 943 */ - tx1675 = tx1546 + tx1670 + tx1671 + tx1672 + tx1673 + tx1674; /* rule 944 */ - tx1676 = tx1012*tx1028*tx1064; /* rule 945 */ - tx1677 = DEImproperRestraintDPhi*tx1675; /* rule 946 */ - ohx2y3 = tx1676 + tx1677; /* rule 947 */ + tx752 = tx39*tx559*tx917; /* rule 937 */ + tx753 = tx38*tx523*tx92; /* rule 938 */ + tx754 = tx752 + tx753; /* rule 939 */ + tx755 = -tx721; /* rule 940 */ + tx756 = -0.5*tx295*tx615*tx77; /* rule 941 */ + tx757 = 0.5*tx295*tx713*tx90; /* rule 942 */ + tx758 = tx294*tx754*tx918; /* rule 943 */ + tx759 = tx294*tx714*tx918*tx92; /* rule 944 */ + tx760 = tx632 + tx755 + tx756 + tx757 + tx758 + tx759; /* rule 945 */ + tx761 = DEImproperRestraintDPhi*tx760; /* rule 946 */ + tx762 = tx113*tx149*tx97; /* rule 947 */ + ohx2y3 = tx761 + tx762; /* rule 948 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 1, ohx2y3); - tx1678 = tx1008*tx1438*tx953; /* rule 949 */ - tx1679 = tx1511*tx1832*tx955; /* rule 950 */ - tx1680 = tx1678 + tx1679; /* rule 951 */ - tx1681 = 0.5*tx1006*tx1210*tx1647; /* rule 952 */ - tx1682 = tx1008*tx1209*tx1648*tx1834; /* rule 953 */ - tx1683 = -tx1651; /* rule 954 */ - tx1684 = tx1209*tx1680*tx1834; /* rule 955 */ - tx1685 = -0.5*tx1210*tx1535*tx992; /* rule 956 */ - tx1686 = tx1554 + tx1681 + tx1682 + tx1683 + tx1684 + tx1685; /* rule 957 */ - tx1687 = tx1012*tx1032*tx1064; /* rule 958 */ - tx1688 = DEImproperRestraintDPhi*tx1686; /* rule 959 */ - ohx2z3 = tx1687 + tx1688; /* rule 960 */ + tx763 = tx39*tx596*tx917; /* rule 950 */ + tx764 = tx40*tx523*tx92; /* rule 951 */ + tx765 = tx763 + tx764; /* rule 952 */ + tx766 = -tx740; /* rule 953 */ + tx767 = -0.5*tx295*tx620*tx77; /* rule 954 */ + tx768 = 0.5*tx295*tx732*tx90; /* rule 955 */ + tx769 = tx294*tx765*tx918; /* rule 956 */ + tx770 = tx294*tx733*tx918*tx92; /* rule 957 */ + tx771 = tx640 + tx766 + tx767 + tx768 + tx769 + tx770; /* rule 958 */ + tx772 = DEImproperRestraintDPhi*tx771; /* rule 959 */ + tx773 = tx117*tx149*tx97; /* rule 960 */ + ohx2z3 = tx772 + tx773; /* rule 961 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I3, 2, ohx2z3); - tx1689 = tx1006*tx1012*tx1064*tx955*tx980; /* rule 962 */ - tx1690 = -3*EraseLinearDihedral*K*TWOPI*tx1660*tx985*tx990*tx991; /* rule 963 */ - ohx2x4 = tx1689 + tx1690; /* rule 964 */ + tx774 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx746*tx75*tx76; /* rule 963 */ + tx775 = tx149*tx39*tx65*tx90*tx97; /* rule 964 */ + ohx2x4 = tx774 + tx775; /* rule 965 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 0, ohx2x4); - tx1691 = tx1006*tx1012*tx1064*tx954*tx980; /* rule 966 */ - tx1692 = -3*EraseLinearDihedral*K*TWOPI*tx1673*tx985*tx990*tx991; /* rule 967 */ - ohx2y4 = tx1691 + tx1692; /* rule 968 */ + tx776 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx758*tx76; /* rule 967 */ + tx777 = tx149*tx38*tx65*tx90*tx97; /* rule 968 */ + ohx2y4 = tx776 + tx777; /* rule 969 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 1, ohx2y4); - tx1693 = tx1006*tx1012*tx1064*tx953*tx980; /* rule 970 */ - tx1694 = -3*EraseLinearDihedral*K*TWOPI*tx1684*tx985*tx990*tx991; /* rule 971 */ - ohx2z4 = tx1693 + tx1694; /* rule 972 */ + tx778 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx769; /* rule 971 */ + tx779 = tx149*tx40*tx65*tx90*tx97; /* rule 972 */ + ohx2z4 = tx778 + tx779; /* rule 973 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I4, 2, ohx2z4); - tx1695 = tx1304*tx934; /* rule 974 */ - tx1696 = tx1398*tx935; /* rule 975 */ - tx1697 = tx1305*tx953; /* rule 976 */ - tx1698 = tx1306*tx953; /* rule 977 */ - tx1699 = tx1399*tx954; /* rule 978 */ - tx1700 = tx1400*tx954; /* rule 979 */ - tx1701 = tx1695 + tx1696; /* rule 980 */ - tx1702 = tx1697 + tx1699; /* rule 981 */ - tx1703 = tx1698 + tx1700; /* rule 982 */ - tx1704 = -tx1585; /* rule 983 */ - tx1705 = -tx1606; /* rule 984 */ - tx1706 = tx1005*tx1066*tx1701*tx1834; /* rule 985 */ - tx1707 = -0.5*tx1006*tx1210*tx1702; /* rule 986 */ - tx1708 = -(tx1008*tx1209*tx1703*tx1834); /* rule 987 */ - tx1709 = tx1066*tx1567*tx980; /* rule 988 */ - tx1710 = 0.5*tx1210*tx1567*tx992; /* rule 989 */ - tx1711 = tx1704 + tx1705 + tx1706 + tx1707 + tx1708 + tx1709 + tx1710; /* rule 990 */ - tx1712 = tx1016*tx1020*tx1064; /* rule 991 */ - tx1713 = DEImproperRestraintDPhi*tx1711; /* rule 992 */ - ohy2z2 = tx1712 + tx1713; /* rule 993 */ + tx780 = tx19*tx389; /* rule 975 */ + tx781 = tx390*tx40; /* rule 976 */ + tx782 = tx391*tx40; /* rule 977 */ + tx783 = tx20*tx483; /* rule 978 */ + tx784 = tx38*tx484; /* rule 979 */ + tx785 = tx38*tx485; /* rule 980 */ + tx786 = tx780 + tx783; /* rule 981 */ + tx787 = tx781 + tx784; /* rule 982 */ + tx788 = tx782 + tx785; /* rule 983 */ + tx789 = tx151*tx65*tx652; /* rule 984 */ + tx790 = -tx671; /* rule 985 */ + tx791 = -tx691; /* rule 986 */ + tx792 = 0.5*tx295*tx652*tx77; /* rule 987 */ + tx793 = -0.5*tx295*tx787*tx90; /* rule 988 */ + tx794 = -(tx294*tx788*tx918*tx92); /* rule 989 */ + tx795 = tx151*tx786*tx918*tx93; /* rule 990 */ + tx796 = tx789 + tx790 + tx791 + tx792 + tx793 + tx794 + tx795; /* rule 991 */ + tx797 = tx101*tx105*tx149; /* rule 992 */ + tx798 = DEImproperRestraintDPhi*tx796; /* rule 993 */ + ohy2z2 = tx797 + tx798; /* rule 994 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); - tx1714 = tx1008*tx1475*tx955; /* rule 995 */ - tx1715 = tx1437*tx1832*tx954; /* rule 996 */ - tx1716 = tx1714 + tx1715; /* rule 997 */ - tx1717 = tx1209*tx1716*tx1834; /* rule 998 */ - tx1718 = tx1573 + tx1670 + tx1671 + tx1672 + tx1674 + tx1717; /* rule 999 */ - tx1719 = tx1016*tx1024*tx1064; /* rule 1000 */ - tx1720 = DEImproperRestraintDPhi*tx1718; /* rule 1001 */ - ohy2x3 = tx1719 + tx1720; /* rule 1002 */ + tx799 = tx38*tx522*tx917; /* rule 996 */ + tx800 = tx39*tx560*tx92; /* rule 997 */ + tx801 = tx799 + tx800; /* rule 998 */ + tx802 = tx294*tx801*tx918; /* rule 999 */ + tx803 = tx658 + tx755 + tx756 + tx757 + tx759 + tx802; /* rule 1000 */ + tx804 = tx101*tx109*tx149; /* rule 1001 */ + tx805 = DEImproperRestraintDPhi*tx803; /* rule 1002 */ + ohy2x3 = tx804 + tx805; /* rule 1003 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 0, ohy2x3); - tx1721 = -tx1312; /* rule 1004 */ - tx1722 = tx1209*tx1478*tx1834; /* rule 1005 */ - tx1723 = -2.*tx1005*tx1066*tx1304*tx1834*tx935; /* rule 1006 */ - tx1724 = tx1006*tx1210*tx1305*tx954; /* rule 1007 */ - tx1725 = 2.*tx1008*tx1209*tx1306*tx1834*tx954; /* rule 1008 */ - tx1726 = tx1577 + tx1721 + tx1722 + tx1723 + tx1724 + tx1725; /* rule 1009 */ - tx1727 = tx1016*tx1028*tx1064; /* rule 1010 */ - tx1728 = DEImproperRestraintDPhi*tx1726; /* rule 1011 */ - ohy2y3 = tx1727 + tx1728; /* rule 1012 */ + tx806 = -tx393; /* rule 1005 */ + tx807 = tx295*tx38*tx390*tx90; /* rule 1006 */ + tx808 = tx294*tx563*tx918; /* rule 1007 */ + tx809 = 2.*tx294*tx38*tx391*tx918*tx92; /* rule 1008 */ + tx810 = -2.*tx151*tx20*tx389*tx918*tx93; /* rule 1009 */ + tx811 = tx663 + tx806 + tx807 + tx808 + tx809 + tx810; /* rule 1010 */ + tx812 = tx101*tx113*tx149; /* rule 1011 */ + tx813 = DEImproperRestraintDPhi*tx811; /* rule 1012 */ + ohy2y3 = tx812 + tx813; /* rule 1013 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 1, ohy2y3); - tx1729 = tx1008*tx1475*tx953; /* rule 1014 */ - tx1730 = tx1511*tx1832*tx954; /* rule 1015 */ - tx1731 = tx1729 + tx1730; /* rule 1016 */ - tx1732 = 0.5*tx1006*tx1210*tx1702; /* rule 1017 */ - tx1733 = tx1008*tx1209*tx1703*tx1834; /* rule 1018 */ - tx1734 = -tx1706; /* rule 1019 */ - tx1735 = tx1209*tx1731*tx1834; /* rule 1020 */ - tx1736 = -0.5*tx1210*tx1567*tx992; /* rule 1021 */ - tx1737 = tx1585 + tx1732 + tx1733 + tx1734 + tx1735 + tx1736; /* rule 1022 */ - tx1738 = tx1016*tx1032*tx1064; /* rule 1023 */ - tx1739 = DEImproperRestraintDPhi*tx1737; /* rule 1024 */ - ohy2z3 = tx1738 + tx1739; /* rule 1025 */ + tx814 = tx38*tx596*tx917; /* rule 1015 */ + tx815 = tx40*tx560*tx92; /* rule 1016 */ + tx816 = tx814 + tx815; /* rule 1017 */ + tx817 = -0.5*tx295*tx652*tx77; /* rule 1018 */ + tx818 = -tx795; /* rule 1019 */ + tx819 = 0.5*tx295*tx787*tx90; /* rule 1020 */ + tx820 = tx294*tx816*tx918; /* rule 1021 */ + tx821 = tx294*tx788*tx918*tx92; /* rule 1022 */ + tx822 = tx671 + tx817 + tx818 + tx819 + tx820 + tx821; /* rule 1023 */ + tx823 = tx101*tx117*tx149; /* rule 1024 */ + tx824 = DEImproperRestraintDPhi*tx822; /* rule 1025 */ + ohy2z3 = tx823 + tx824; /* rule 1026 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I3, 2, ohy2z3); - tx1740 = tx1006*tx1016*tx1064*tx955*tx980; /* rule 1027 */ - tx1741 = -3*EraseLinearDihedral*K*TWOPI*tx1717*tx985*tx990*tx991; /* rule 1028 */ - ohy2x4 = tx1740 + tx1741; /* rule 1029 */ + tx825 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx802; /* rule 1028 */ + tx826 = tx101*tx149*tx39*tx65*tx90; /* rule 1029 */ + ohy2x4 = tx825 + tx826; /* rule 1030 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 0, ohy2x4); - tx1742 = tx1006*tx1016*tx1064*tx954*tx980; /* rule 1031 */ - tx1743 = -3*EraseLinearDihedral*K*TWOPI*tx1722*tx985*tx990*tx991; /* rule 1032 */ - ohy2y4 = tx1742 + tx1743; /* rule 1033 */ + tx827 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx808; /* rule 1032 */ + tx828 = tx101*tx149*tx38*tx65*tx90; /* rule 1033 */ + ohy2y4 = tx827 + tx828; /* rule 1034 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 1, ohy2y4); - tx1744 = tx1006*tx1016*tx1064*tx953*tx980; /* rule 1035 */ - tx1745 = -3*EraseLinearDihedral*K*TWOPI*tx1735*tx985*tx990*tx991; /* rule 1036 */ - ohy2z4 = tx1744 + tx1745; /* rule 1037 */ + tx829 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx820; /* rule 1036 */ + tx830 = tx101*tx149*tx40*tx65*tx90; /* rule 1037 */ + ohy2z4 = tx829 + tx830; /* rule 1038 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I4, 2, ohy2z4); - tx1746 = tx1008*tx1512*tx955; /* rule 1039 */ - tx1747 = tx1437*tx1832*tx953; /* rule 1040 */ - tx1748 = tx1746 + tx1747; /* rule 1041 */ - tx1749 = tx1209*tx1748*tx1834; /* rule 1042 */ - tx1750 = tx1599 + tx1681 + tx1682 + tx1683 + tx1685 + tx1749; /* rule 1043 */ - tx1751 = tx1020*tx1024*tx1064; /* rule 1044 */ - tx1752 = DEImproperRestraintDPhi*tx1750; /* rule 1045 */ - ohz2x3 = tx1751 + tx1752; /* rule 1046 */ + tx831 = tx40*tx522*tx917; /* rule 1040 */ + tx832 = tx39*tx597*tx92; /* rule 1041 */ + tx833 = tx831 + tx832; /* rule 1042 */ + tx834 = tx294*tx833*tx918; /* rule 1043 */ + tx835 = tx684 + tx766 + tx767 + tx768 + tx770 + tx834; /* rule 1044 */ + tx836 = tx105*tx109*tx149; /* rule 1045 */ + tx837 = DEImproperRestraintDPhi*tx835; /* rule 1046 */ + ohz2x3 = tx836 + tx837; /* rule 1047 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 0, ohz2x3); - tx1753 = tx1008*tx1512*tx954; /* rule 1048 */ - tx1754 = tx1474*tx1832*tx953; /* rule 1049 */ - tx1755 = tx1753 + tx1754; /* rule 1050 */ - tx1756 = tx1209*tx1755*tx1834; /* rule 1051 */ - tx1757 = tx1606 + tx1732 + tx1733 + tx1734 + tx1736 + tx1756; /* rule 1052 */ - tx1758 = tx1020*tx1028*tx1064; /* rule 1053 */ - tx1759 = DEImproperRestraintDPhi*tx1757; /* rule 1054 */ - ohz2y3 = tx1758 + tx1759; /* rule 1055 */ + tx838 = tx40*tx559*tx917; /* rule 1049 */ + tx839 = tx38*tx597*tx92; /* rule 1050 */ + tx840 = tx838 + tx839; /* rule 1051 */ + tx841 = tx294*tx840*tx918; /* rule 1052 */ + tx842 = tx691 + tx817 + tx818 + tx819 + tx821 + tx841; /* rule 1053 */ + tx843 = tx105*tx113*tx149; /* rule 1054 */ + tx844 = DEImproperRestraintDPhi*tx842; /* rule 1055 */ + ohz2y3 = tx843 + tx844; /* rule 1056 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 1, ohz2y3); - tx1760 = -tx1406; /* rule 1057 */ - tx1761 = tx1209*tx1515*tx1834; /* rule 1058 */ - tx1762 = -2.*tx1005*tx1066*tx1398*tx1834*tx934; /* rule 1059 */ - tx1763 = tx1006*tx1210*tx1399*tx953; /* rule 1060 */ - tx1764 = 2.*tx1008*tx1209*tx1400*tx1834*tx953; /* rule 1061 */ - tx1765 = tx1610 + tx1760 + tx1761 + tx1762 + tx1763 + tx1764; /* rule 1062 */ - tx1766 = tx1020*tx1032*tx1064; /* rule 1063 */ - tx1767 = DEImproperRestraintDPhi*tx1765; /* rule 1064 */ - ohz2z3 = tx1766 + tx1767; /* rule 1065 */ + tx845 = -tx487; /* rule 1058 */ + tx846 = tx295*tx40*tx484*tx90; /* rule 1059 */ + tx847 = tx294*tx600*tx918; /* rule 1060 */ + tx848 = 2.*tx294*tx40*tx485*tx918*tx92; /* rule 1061 */ + tx849 = -2.*tx151*tx19*tx483*tx918*tx93; /* rule 1062 */ + tx850 = tx696 + tx845 + tx846 + tx847 + tx848 + tx849; /* rule 1063 */ + tx851 = tx105*tx117*tx149; /* rule 1064 */ + tx852 = DEImproperRestraintDPhi*tx850; /* rule 1065 */ + ohz2z3 = tx851 + tx852; /* rule 1066 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I3, 2, ohz2z3); - tx1768 = tx1006*tx1020*tx1064*tx955*tx980; /* rule 1067 */ - tx1769 = -3*EraseLinearDihedral*K*TWOPI*tx1749*tx985*tx990*tx991; /* rule 1068 */ - ohz2x4 = tx1768 + tx1769; /* rule 1069 */ + tx853 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx834; /* rule 1068 */ + tx854 = tx105*tx149*tx39*tx65*tx90; /* rule 1069 */ + ohz2x4 = tx853 + tx854; /* rule 1070 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 0, ohz2x4); - tx1770 = tx1006*tx1020*tx1064*tx954*tx980; /* rule 1071 */ - tx1771 = -3*EraseLinearDihedral*K*TWOPI*tx1756*tx985*tx990*tx991; /* rule 1072 */ - ohz2y4 = tx1770 + tx1771; /* rule 1073 */ + tx855 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx841; /* rule 1072 */ + tx856 = tx105*tx149*tx38*tx65*tx90; /* rule 1073 */ + ohz2y4 = tx855 + tx856; /* rule 1074 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 1, ohz2y4); - tx1772 = tx1006*tx1020*tx1064*tx953*tx980; /* rule 1075 */ - tx1773 = -3*EraseLinearDihedral*K*TWOPI*tx1761*tx985*tx990*tx991; /* rule 1076 */ - ohz2z4 = tx1772 + tx1773; /* rule 1077 */ + tx857 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx847; /* rule 1076 */ + tx858 = tx105*tx149*tx40*tx65*tx90; /* rule 1077 */ + ohz2z4 = tx857 + tx858; /* rule 1078 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I4, 2, ohz2z4); - tx1774 = -tx1673; /* rule 1079 */ - tx1775 = -tx1717; /* rule 1080 */ - tx1776 = -(tx1209*tx1628*tx980); /* rule 1081 */ - tx1777 = tx1632 + tx1633 + tx1634 + tx1636 + tx1774 + tx1775 + tx1776; /* rule 1082 */ - tx1778 = tx1024*tx1028*tx1064; /* rule 1083 */ - tx1779 = DEImproperRestraintDPhi*tx1777; /* rule 1084 */ - ohx3y3 = tx1778 + tx1779; /* rule 1085 */ + tx859 = -(tx294*tx65*tx713); /* rule 1080 */ + tx860 = -tx758; /* rule 1081 */ + tx861 = -tx802; /* rule 1082 */ + tx862 = tx718 + tx719 + tx720 + tx721 + tx859 + tx860 + tx861; /* rule 1083 */ + tx863 = tx109*tx113*tx149; /* rule 1084 */ + tx864 = DEImproperRestraintDPhi*tx862; /* rule 1085 */ + ohx3y3 = tx863 + tx864; /* rule 1086 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 1, ohx3y3); - tx1780 = -tx1684; /* rule 1087 */ - tx1781 = -tx1749; /* rule 1088 */ - tx1782 = -(tx1209*tx1647*tx980); /* rule 1089 */ - tx1783 = tx1651 + tx1652 + tx1653 + tx1655 + tx1780 + tx1781 + tx1782; /* rule 1090 */ - tx1784 = tx1024*tx1032*tx1064; /* rule 1091 */ - tx1785 = DEImproperRestraintDPhi*tx1783; /* rule 1092 */ - ohx3z3 = tx1784 + tx1785; /* rule 1093 */ + tx865 = -(tx294*tx65*tx732); /* rule 1088 */ + tx866 = -tx769; /* rule 1089 */ + tx867 = -tx834; /* rule 1090 */ + tx868 = tx737 + tx738 + tx739 + tx740 + tx865 + tx866 + tx867; /* rule 1091 */ + tx869 = tx109*tx117*tx149; /* rule 1092 */ + tx870 = DEImproperRestraintDPhi*tx868; /* rule 1093 */ + ohx3z3 = tx869 + tx870; /* rule 1094 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I3, 2, ohx3z3); - tx1786 = 2.*tx1207*tx1209*tx955*tx980; /* rule 1095 */ - tx1787 = tx1660 + tx1786; /* rule 1096 */ - tx1788 = DEImproperRestraintDPhi*tx1787; /* rule 1097 */ - tx1789 = tx1006*tx1024*tx1064*tx955*tx980; /* rule 1098 */ - ohx3x4 = tx1788 + tx1789; /* rule 1099 */ + tx871 = 2.*tx292*tx294*tx39*tx65; /* rule 1096 */ + tx872 = tx746 + tx871; /* rule 1097 */ + tx873 = DEImproperRestraintDPhi*tx872; /* rule 1098 */ + tx874 = tx109*tx149*tx39*tx65*tx90; /* rule 1099 */ + ohx3x4 = tx873 + tx874; /* rule 1100 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 0, ohx3x4); - tx1790 = tx1209*tx1628*tx980; /* rule 1101 */ - tx1791 = tx1673 + tx1790; /* rule 1102 */ - tx1792 = DEImproperRestraintDPhi*tx1791; /* rule 1103 */ - tx1793 = tx1006*tx1024*tx1064*tx954*tx980; /* rule 1104 */ - ohx3y4 = tx1792 + tx1793; /* rule 1105 */ + tx875 = tx294*tx65*tx713; /* rule 1102 */ + tx876 = tx758 + tx875; /* rule 1103 */ + tx877 = DEImproperRestraintDPhi*tx876; /* rule 1104 */ + tx878 = tx109*tx149*tx38*tx65*tx90; /* rule 1105 */ + ohx3y4 = tx877 + tx878; /* rule 1106 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 1, ohx3y4); - tx1794 = tx1209*tx1647*tx980; /* rule 1107 */ - tx1795 = tx1684 + tx1794; /* rule 1108 */ - tx1796 = DEImproperRestraintDPhi*tx1795; /* rule 1109 */ - tx1797 = tx1006*tx1024*tx1064*tx953*tx980; /* rule 1110 */ - ohx3z4 = tx1796 + tx1797; /* rule 1111 */ + tx879 = tx294*tx65*tx732; /* rule 1108 */ + tx880 = tx769 + tx879; /* rule 1109 */ + tx881 = DEImproperRestraintDPhi*tx880; /* rule 1110 */ + tx882 = tx109*tx149*tx40*tx65*tx90; /* rule 1111 */ + ohx3z4 = tx881 + tx882; /* rule 1112 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 0, I4, 2, ohx3z4); - tx1798 = -tx1735; /* rule 1113 */ - tx1799 = -tx1756; /* rule 1114 */ - tx1800 = -(tx1209*tx1702*tx980); /* rule 1115 */ - tx1801 = tx1706 + tx1707 + tx1708 + tx1710 + tx1798 + tx1799 + tx1800; /* rule 1116 */ - tx1802 = tx1028*tx1032*tx1064; /* rule 1117 */ - tx1803 = DEImproperRestraintDPhi*tx1801; /* rule 1118 */ - ohy3z3 = tx1802 + tx1803; /* rule 1119 */ + tx883 = -(tx294*tx65*tx787); /* rule 1114 */ + tx884 = -tx820; /* rule 1115 */ + tx885 = -tx841; /* rule 1116 */ + tx886 = tx792 + tx793 + tx794 + tx795 + tx883 + tx884 + tx885; /* rule 1117 */ + tx887 = tx113*tx117*tx149; /* rule 1118 */ + tx888 = DEImproperRestraintDPhi*tx886; /* rule 1119 */ + ohy3z3 = tx887 + tx888; /* rule 1120 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I3, 2, ohy3z3); - tx1804 = tx1717 + tx1790; /* rule 1121 */ - tx1805 = DEImproperRestraintDPhi*tx1804; /* rule 1122 */ - tx1806 = tx1006*tx1028*tx1064*tx955*tx980; /* rule 1123 */ - ohy3x4 = tx1805 + tx1806; /* rule 1124 */ + tx889 = tx802 + tx875; /* rule 1122 */ + tx890 = DEImproperRestraintDPhi*tx889; /* rule 1123 */ + tx891 = tx113*tx149*tx39*tx65*tx90; /* rule 1124 */ + ohy3x4 = tx890 + tx891; /* rule 1125 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 0, ohy3x4); - tx1807 = 2.*tx1209*tx1305*tx954*tx980; /* rule 1126 */ - tx1808 = tx1722 + tx1807; /* rule 1127 */ - tx1809 = DEImproperRestraintDPhi*tx1808; /* rule 1128 */ - tx1810 = tx1006*tx1028*tx1064*tx954*tx980; /* rule 1129 */ - ohy3y4 = tx1809 + tx1810; /* rule 1130 */ + tx892 = 2.*tx294*tx38*tx390*tx65; /* rule 1127 */ + tx893 = tx808 + tx892; /* rule 1128 */ + tx894 = DEImproperRestraintDPhi*tx893; /* rule 1129 */ + tx895 = tx113*tx149*tx38*tx65*tx90; /* rule 1130 */ + ohy3y4 = tx894 + tx895; /* rule 1131 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 1, ohy3y4); - tx1811 = tx1209*tx1702*tx980; /* rule 1132 */ - tx1812 = tx1735 + tx1811; /* rule 1133 */ - tx1813 = DEImproperRestraintDPhi*tx1812; /* rule 1134 */ - tx1814 = tx1006*tx1028*tx1064*tx953*tx980; /* rule 1135 */ - ohy3z4 = tx1813 + tx1814; /* rule 1136 */ + tx896 = tx294*tx65*tx787; /* rule 1133 */ + tx897 = tx820 + tx896; /* rule 1134 */ + tx898 = DEImproperRestraintDPhi*tx897; /* rule 1135 */ + tx899 = tx113*tx149*tx40*tx65*tx90; /* rule 1136 */ + ohy3z4 = tx898 + tx899; /* rule 1137 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 1, I4, 2, ohy3z4); - tx1815 = tx1749 + tx1794; /* rule 1138 */ - tx1816 = DEImproperRestraintDPhi*tx1815; /* rule 1139 */ - tx1817 = tx1006*tx1032*tx1064*tx955*tx980; /* rule 1140 */ - ohz3x4 = tx1816 + tx1817; /* rule 1141 */ + tx900 = tx834 + tx879; /* rule 1139 */ + tx901 = tx117*tx149*tx39*tx65*tx90; /* rule 1140 */ + tx902 = DEImproperRestraintDPhi*tx900; /* rule 1141 */ + ohz3x4 = tx901 + tx902; /* rule 1142 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 0, ohz3x4); - tx1818 = tx1756 + tx1811; /* rule 1143 */ - tx1819 = DEImproperRestraintDPhi*tx1818; /* rule 1144 */ - tx1820 = tx1006*tx1032*tx1064*tx954*tx980; /* rule 1145 */ - ohz3y4 = tx1819 + tx1820; /* rule 1146 */ + tx903 = tx841 + tx896; /* rule 1144 */ + tx904 = tx117*tx149*tx38*tx65*tx90; /* rule 1145 */ + tx905 = DEImproperRestraintDPhi*tx903; /* rule 1146 */ + ohz3y4 = tx904 + tx905; /* rule 1147 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 1, ohz3y4); - tx1821 = 2.*tx1209*tx1399*tx953*tx980; /* rule 1148 */ - tx1822 = tx1761 + tx1821; /* rule 1149 */ - tx1823 = DEImproperRestraintDPhi*tx1822; /* rule 1150 */ - tx1824 = tx1006*tx1032*tx1064*tx953*tx980; /* rule 1151 */ - ohz3z4 = tx1823 + tx1824; /* rule 1152 */ + tx906 = 2.*tx294*tx40*tx484*tx65; /* rule 1149 */ + tx907 = tx847 + tx906; /* rule 1150 */ + tx908 = tx117*tx149*tx40*tx65*tx90; /* rule 1151 */ + tx909 = DEImproperRestraintDPhi*tx907; /* rule 1152 */ + ohz3z4 = tx908 + tx909; /* rule 1153 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I3, 2, I4, 2, ohz3z4); - tx1825 = tx1064*tx1209*tx1832*tx954*tx955; /* rule 1154 */ - tx1826 = -3*EraseLinearDihedral*K*TWOPI*tx1790*tx985*tx990*tx991; /* rule 1155 */ - ohx4y4 = tx1825 + tx1826; /* rule 1156 */ + tx910 = tx149*tx294*tx38*tx39*tx917; /* rule 1155 */ + tx911 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx875; /* rule 1156 */ + ohx4y4 = tx910 + tx911; /* rule 1157 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 1, ohx4y4); - tx1827 = tx1064*tx1209*tx1832*tx953*tx955; /* rule 1158 */ - tx1828 = -3*EraseLinearDihedral*K*TWOPI*tx1794*tx985*tx990*tx991; /* rule 1159 */ - ohx4z4 = tx1827 + tx1828; /* rule 1160 */ + tx912 = tx149*tx294*tx39*tx40*tx917; /* rule 1159 */ + tx913 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx879; /* rule 1160 */ + ohx4z4 = tx912 + tx913; /* rule 1161 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 0, I4, 2, ohx4z4); - tx1829 = tx1064*tx1209*tx1832*tx953*tx954; /* rule 1162 */ - tx1830 = -3*EraseLinearDihedral*K*TWOPI*tx1811*tx985*tx990*tx991; /* rule 1163 */ - ohy4z4 = tx1829 + tx1830; /* rule 1164 */ + tx914 = tx149*tx294*tx38*tx40*tx917; /* rule 1163 */ + tx915 = -3*EraseLinearDihedral*K*TWOPI*tx70*tx75*tx76*tx896; /* rule 1164 */ + ohy4z4 = tx914 + tx915; /* rule 1165 */ IMPROPER_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I4, 1, I4, 2, ohy4z4); } /*calcOffDiagonalHessian*/ #endif //IMPROPER_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN ] @@ -1318,4 +1295,5 @@ if ( U<=L && ((Phi<=U)||(Phi>=L))) { #endif //IMPROPER_RESTRAINT_CALC_FORCE ] } /*RestraintActive*/ IMPROPER_RESTRAINT_PHI_SET(Phi); + SKIP_term: (void)0; /*]; (*RestraintActive*)*/ diff --git a/include/cando/chem/energy_functions/_ImproperRestraint_termDeclares.cc b/include/cando/chem/energy_functions/_ImproperRestraint_termDeclares.cc index 98ff22c1..afd42205 100644 --- a/include/cando/chem/energy_functions/_ImproperRestraint_termDeclares.cc +++ b/include/cando/chem/energy_functions/_ImproperRestraint_termDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _ImproperRestraint_termDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ #if USE_EXPLICIT_DECLARES // declare variables DECLARE_FLOAT(CosPhi); @@ -138,925 +113,925 @@ DECLARE_FLOAT(ReciprocalLenA); DECLARE_FLOAT(ReciprocalLenB); DECLARE_FLOAT(RecLenARecLenB); DECLARE_FLOAT(SinPhi); -DECLARE_FLOAT(tx1000); -DECLARE_FLOAT(tx1001); -DECLARE_FLOAT(tx1002); -DECLARE_FLOAT(tx1003); -DECLARE_FLOAT(tx1004); -DECLARE_FLOAT(tx1005); -DECLARE_FLOAT(tx1006); -DECLARE_FLOAT(tx1007); -DECLARE_FLOAT(tx1008); -DECLARE_FLOAT(tx1009); -DECLARE_FLOAT(tx1010); -DECLARE_FLOAT(tx1011); -DECLARE_FLOAT(tx1012); -DECLARE_FLOAT(tx1013); -DECLARE_FLOAT(tx1014); -DECLARE_FLOAT(tx1015); -DECLARE_FLOAT(tx1016); -DECLARE_FLOAT(tx1017); -DECLARE_FLOAT(tx1018); -DECLARE_FLOAT(tx1019); -DECLARE_FLOAT(tx1020); -DECLARE_FLOAT(tx1021); -DECLARE_FLOAT(tx1022); -DECLARE_FLOAT(tx1023); -DECLARE_FLOAT(tx1024); -DECLARE_FLOAT(tx1025); -DECLARE_FLOAT(tx1026); -DECLARE_FLOAT(tx1027); -DECLARE_FLOAT(tx1028); -DECLARE_FLOAT(tx1029); -DECLARE_FLOAT(tx1030); -DECLARE_FLOAT(tx1031); -DECLARE_FLOAT(tx1032); -DECLARE_FLOAT(tx1033); -DECLARE_FLOAT(tx1034); -DECLARE_FLOAT(tx1035); -DECLARE_FLOAT(tx1036); -DECLARE_FLOAT(tx1037); -DECLARE_FLOAT(tx1038); -DECLARE_FLOAT(tx1039); -DECLARE_FLOAT(tx1040); -DECLARE_FLOAT(tx1041); -DECLARE_FLOAT(tx1042); -DECLARE_FLOAT(tx1043); -DECLARE_FLOAT(tx1044); -DECLARE_FLOAT(tx1045); -DECLARE_FLOAT(tx1046); -DECLARE_FLOAT(tx1047); -DECLARE_FLOAT(tx1048); -DECLARE_FLOAT(tx1049); -DECLARE_FLOAT(tx1050); -DECLARE_FLOAT(tx1051); -DECLARE_FLOAT(tx1052); -DECLARE_FLOAT(tx1053); -DECLARE_FLOAT(tx1054); -DECLARE_FLOAT(tx1055); -DECLARE_FLOAT(tx1056); -DECLARE_FLOAT(tx1057); -DECLARE_FLOAT(tx1058); -DECLARE_FLOAT(tx1059); -DECLARE_FLOAT(tx1060); -DECLARE_FLOAT(tx1061); -DECLARE_FLOAT(tx1062); -DECLARE_FLOAT(tx1063); -DECLARE_FLOAT(tx1064); -DECLARE_FLOAT(tx1065); -DECLARE_FLOAT(tx1066); -DECLARE_FLOAT(tx1067); -DECLARE_FLOAT(tx1068); -DECLARE_FLOAT(tx1069); -DECLARE_FLOAT(tx1070); -DECLARE_FLOAT(tx1071); -DECLARE_FLOAT(tx1072); -DECLARE_FLOAT(tx1073); -DECLARE_FLOAT(tx1074); -DECLARE_FLOAT(tx1075); -DECLARE_FLOAT(tx1076); -DECLARE_FLOAT(tx1077); -DECLARE_FLOAT(tx1078); -DECLARE_FLOAT(tx1079); -DECLARE_FLOAT(tx1080); -DECLARE_FLOAT(tx1081); -DECLARE_FLOAT(tx1082); -DECLARE_FLOAT(tx1083); -DECLARE_FLOAT(tx1084); -DECLARE_FLOAT(tx1085); -DECLARE_FLOAT(tx1086); -DECLARE_FLOAT(tx1087); -DECLARE_FLOAT(tx1088); -DECLARE_FLOAT(tx1089); -DECLARE_FLOAT(tx1090); -DECLARE_FLOAT(tx1091); -DECLARE_FLOAT(tx1092); -DECLARE_FLOAT(tx1093); -DECLARE_FLOAT(tx1094); -DECLARE_FLOAT(tx1095); -DECLARE_FLOAT(tx1096); -DECLARE_FLOAT(tx1097); -DECLARE_FLOAT(tx1098); -DECLARE_FLOAT(tx1099); -DECLARE_FLOAT(tx1100); -DECLARE_FLOAT(tx1101); -DECLARE_FLOAT(tx1102); -DECLARE_FLOAT(tx1103); -DECLARE_FLOAT(tx1104); -DECLARE_FLOAT(tx1105); -DECLARE_FLOAT(tx1106); -DECLARE_FLOAT(tx1107); -DECLARE_FLOAT(tx1108); -DECLARE_FLOAT(tx1109); -DECLARE_FLOAT(tx1110); -DECLARE_FLOAT(tx1111); -DECLARE_FLOAT(tx1112); -DECLARE_FLOAT(tx1113); -DECLARE_FLOAT(tx1114); -DECLARE_FLOAT(tx1115); -DECLARE_FLOAT(tx1116); -DECLARE_FLOAT(tx1117); -DECLARE_FLOAT(tx1118); -DECLARE_FLOAT(tx1119); -DECLARE_FLOAT(tx1120); -DECLARE_FLOAT(tx1121); -DECLARE_FLOAT(tx1122); -DECLARE_FLOAT(tx1123); -DECLARE_FLOAT(tx1124); -DECLARE_FLOAT(tx1125); -DECLARE_FLOAT(tx1126); -DECLARE_FLOAT(tx1127); -DECLARE_FLOAT(tx1128); -DECLARE_FLOAT(tx1129); -DECLARE_FLOAT(tx1130); -DECLARE_FLOAT(tx1131); -DECLARE_FLOAT(tx1132); -DECLARE_FLOAT(tx1133); -DECLARE_FLOAT(tx1134); -DECLARE_FLOAT(tx1135); -DECLARE_FLOAT(tx1136); -DECLARE_FLOAT(tx1137); -DECLARE_FLOAT(tx1138); -DECLARE_FLOAT(tx1139); -DECLARE_FLOAT(tx1140); -DECLARE_FLOAT(tx1141); -DECLARE_FLOAT(tx1142); -DECLARE_FLOAT(tx1143); -DECLARE_FLOAT(tx1144); -DECLARE_FLOAT(tx1145); -DECLARE_FLOAT(tx1146); -DECLARE_FLOAT(tx1147); -DECLARE_FLOAT(tx1148); -DECLARE_FLOAT(tx1149); -DECLARE_FLOAT(tx1150); -DECLARE_FLOAT(tx1151); -DECLARE_FLOAT(tx1152); -DECLARE_FLOAT(tx1153); -DECLARE_FLOAT(tx1154); -DECLARE_FLOAT(tx1155); -DECLARE_FLOAT(tx1156); -DECLARE_FLOAT(tx1157); -DECLARE_FLOAT(tx1158); -DECLARE_FLOAT(tx1159); -DECLARE_FLOAT(tx1160); -DECLARE_FLOAT(tx1161); -DECLARE_FLOAT(tx1162); -DECLARE_FLOAT(tx1163); -DECLARE_FLOAT(tx1164); -DECLARE_FLOAT(tx1165); -DECLARE_FLOAT(tx1166); -DECLARE_FLOAT(tx1167); -DECLARE_FLOAT(tx1168); -DECLARE_FLOAT(tx1169); -DECLARE_FLOAT(tx1170); -DECLARE_FLOAT(tx1171); -DECLARE_FLOAT(tx1172); -DECLARE_FLOAT(tx1173); -DECLARE_FLOAT(tx1174); -DECLARE_FLOAT(tx1175); -DECLARE_FLOAT(tx1176); -DECLARE_FLOAT(tx1177); -DECLARE_FLOAT(tx1178); -DECLARE_FLOAT(tx1179); -DECLARE_FLOAT(tx1180); -DECLARE_FLOAT(tx1181); -DECLARE_FLOAT(tx1182); -DECLARE_FLOAT(tx1183); -DECLARE_FLOAT(tx1184); -DECLARE_FLOAT(tx1185); -DECLARE_FLOAT(tx1186); -DECLARE_FLOAT(tx1187); -DECLARE_FLOAT(tx1188); -DECLARE_FLOAT(tx1189); -DECLARE_FLOAT(tx1190); -DECLARE_FLOAT(tx1191); -DECLARE_FLOAT(tx1192); -DECLARE_FLOAT(tx1193); -DECLARE_FLOAT(tx1194); -DECLARE_FLOAT(tx1195); -DECLARE_FLOAT(tx1196); -DECLARE_FLOAT(tx1197); -DECLARE_FLOAT(tx1198); -DECLARE_FLOAT(tx1199); -DECLARE_FLOAT(tx1200); -DECLARE_FLOAT(tx1201); -DECLARE_FLOAT(tx1202); -DECLARE_FLOAT(tx1203); -DECLARE_FLOAT(tx1204); -DECLARE_FLOAT(tx1205); -DECLARE_FLOAT(tx1206); -DECLARE_FLOAT(tx1207); -DECLARE_FLOAT(tx1208); -DECLARE_FLOAT(tx1209); -DECLARE_FLOAT(tx1210); -DECLARE_FLOAT(tx1211); -DECLARE_FLOAT(tx1212); -DECLARE_FLOAT(tx1213); -DECLARE_FLOAT(tx1214); -DECLARE_FLOAT(tx1215); -DECLARE_FLOAT(tx1216); -DECLARE_FLOAT(tx1217); -DECLARE_FLOAT(tx1218); -DECLARE_FLOAT(tx1219); -DECLARE_FLOAT(tx1220); -DECLARE_FLOAT(tx1221); -DECLARE_FLOAT(tx1222); -DECLARE_FLOAT(tx1223); -DECLARE_FLOAT(tx1224); -DECLARE_FLOAT(tx1225); -DECLARE_FLOAT(tx1226); -DECLARE_FLOAT(tx1227); -DECLARE_FLOAT(tx1228); -DECLARE_FLOAT(tx1229); -DECLARE_FLOAT(tx1230); -DECLARE_FLOAT(tx1231); -DECLARE_FLOAT(tx1232); -DECLARE_FLOAT(tx1233); -DECLARE_FLOAT(tx1234); -DECLARE_FLOAT(tx1235); -DECLARE_FLOAT(tx1236); -DECLARE_FLOAT(tx1237); -DECLARE_FLOAT(tx1238); -DECLARE_FLOAT(tx1239); -DECLARE_FLOAT(tx1240); -DECLARE_FLOAT(tx1241); -DECLARE_FLOAT(tx1242); -DECLARE_FLOAT(tx1243); -DECLARE_FLOAT(tx1244); -DECLARE_FLOAT(tx1245); -DECLARE_FLOAT(tx1246); -DECLARE_FLOAT(tx1247); -DECLARE_FLOAT(tx1248); -DECLARE_FLOAT(tx1249); -DECLARE_FLOAT(tx1250); -DECLARE_FLOAT(tx1251); -DECLARE_FLOAT(tx1252); -DECLARE_FLOAT(tx1253); -DECLARE_FLOAT(tx1254); -DECLARE_FLOAT(tx1255); -DECLARE_FLOAT(tx1256); -DECLARE_FLOAT(tx1257); -DECLARE_FLOAT(tx1258); -DECLARE_FLOAT(tx1259); -DECLARE_FLOAT(tx1260); -DECLARE_FLOAT(tx1261); -DECLARE_FLOAT(tx1262); -DECLARE_FLOAT(tx1263); -DECLARE_FLOAT(tx1264); -DECLARE_FLOAT(tx1265); -DECLARE_FLOAT(tx1266); -DECLARE_FLOAT(tx1267); -DECLARE_FLOAT(tx1268); -DECLARE_FLOAT(tx1269); -DECLARE_FLOAT(tx1270); -DECLARE_FLOAT(tx1271); -DECLARE_FLOAT(tx1272); -DECLARE_FLOAT(tx1273); -DECLARE_FLOAT(tx1274); -DECLARE_FLOAT(tx1275); -DECLARE_FLOAT(tx1276); -DECLARE_FLOAT(tx1277); -DECLARE_FLOAT(tx1278); -DECLARE_FLOAT(tx1279); -DECLARE_FLOAT(tx1280); -DECLARE_FLOAT(tx1281); -DECLARE_FLOAT(tx1282); -DECLARE_FLOAT(tx1283); -DECLARE_FLOAT(tx1284); -DECLARE_FLOAT(tx1285); -DECLARE_FLOAT(tx1286); -DECLARE_FLOAT(tx1287); -DECLARE_FLOAT(tx1288); -DECLARE_FLOAT(tx1289); -DECLARE_FLOAT(tx1290); -DECLARE_FLOAT(tx1291); -DECLARE_FLOAT(tx1292); -DECLARE_FLOAT(tx1293); -DECLARE_FLOAT(tx1294); -DECLARE_FLOAT(tx1295); -DECLARE_FLOAT(tx1296); -DECLARE_FLOAT(tx1297); -DECLARE_FLOAT(tx1298); -DECLARE_FLOAT(tx1299); -DECLARE_FLOAT(tx1300); -DECLARE_FLOAT(tx1301); -DECLARE_FLOAT(tx1302); -DECLARE_FLOAT(tx1303); -DECLARE_FLOAT(tx1304); -DECLARE_FLOAT(tx1305); -DECLARE_FLOAT(tx1306); -DECLARE_FLOAT(tx1307); -DECLARE_FLOAT(tx1308); -DECLARE_FLOAT(tx1309); -DECLARE_FLOAT(tx1310); -DECLARE_FLOAT(tx1311); -DECLARE_FLOAT(tx1312); -DECLARE_FLOAT(tx1313); -DECLARE_FLOAT(tx1314); -DECLARE_FLOAT(tx1315); -DECLARE_FLOAT(tx1316); -DECLARE_FLOAT(tx1317); -DECLARE_FLOAT(tx1318); -DECLARE_FLOAT(tx1319); -DECLARE_FLOAT(tx1320); -DECLARE_FLOAT(tx1321); -DECLARE_FLOAT(tx1322); -DECLARE_FLOAT(tx1323); -DECLARE_FLOAT(tx1324); -DECLARE_FLOAT(tx1325); -DECLARE_FLOAT(tx1326); -DECLARE_FLOAT(tx1327); -DECLARE_FLOAT(tx1328); -DECLARE_FLOAT(tx1329); -DECLARE_FLOAT(tx1330); -DECLARE_FLOAT(tx1331); -DECLARE_FLOAT(tx1332); -DECLARE_FLOAT(tx1333); -DECLARE_FLOAT(tx1334); -DECLARE_FLOAT(tx1335); -DECLARE_FLOAT(tx1336); -DECLARE_FLOAT(tx1337); -DECLARE_FLOAT(tx1338); -DECLARE_FLOAT(tx1339); -DECLARE_FLOAT(tx1340); -DECLARE_FLOAT(tx1341); -DECLARE_FLOAT(tx1342); -DECLARE_FLOAT(tx1343); -DECLARE_FLOAT(tx1344); -DECLARE_FLOAT(tx1345); -DECLARE_FLOAT(tx1346); -DECLARE_FLOAT(tx1347); -DECLARE_FLOAT(tx1348); -DECLARE_FLOAT(tx1349); -DECLARE_FLOAT(tx1350); -DECLARE_FLOAT(tx1351); -DECLARE_FLOAT(tx1352); -DECLARE_FLOAT(tx1353); -DECLARE_FLOAT(tx1354); -DECLARE_FLOAT(tx1355); -DECLARE_FLOAT(tx1356); -DECLARE_FLOAT(tx1357); -DECLARE_FLOAT(tx1358); -DECLARE_FLOAT(tx1359); -DECLARE_FLOAT(tx1360); -DECLARE_FLOAT(tx1361); -DECLARE_FLOAT(tx1362); -DECLARE_FLOAT(tx1363); -DECLARE_FLOAT(tx1364); -DECLARE_FLOAT(tx1365); -DECLARE_FLOAT(tx1366); -DECLARE_FLOAT(tx1367); -DECLARE_FLOAT(tx1368); -DECLARE_FLOAT(tx1369); -DECLARE_FLOAT(tx1370); -DECLARE_FLOAT(tx1371); -DECLARE_FLOAT(tx1372); -DECLARE_FLOAT(tx1373); -DECLARE_FLOAT(tx1374); -DECLARE_FLOAT(tx1375); -DECLARE_FLOAT(tx1376); -DECLARE_FLOAT(tx1377); -DECLARE_FLOAT(tx1378); -DECLARE_FLOAT(tx1379); -DECLARE_FLOAT(tx1380); -DECLARE_FLOAT(tx1381); -DECLARE_FLOAT(tx1382); -DECLARE_FLOAT(tx1383); -DECLARE_FLOAT(tx1384); -DECLARE_FLOAT(tx1385); -DECLARE_FLOAT(tx1386); -DECLARE_FLOAT(tx1387); -DECLARE_FLOAT(tx1388); -DECLARE_FLOAT(tx1389); -DECLARE_FLOAT(tx1390); -DECLARE_FLOAT(tx1391); -DECLARE_FLOAT(tx1392); -DECLARE_FLOAT(tx1393); -DECLARE_FLOAT(tx1394); -DECLARE_FLOAT(tx1395); -DECLARE_FLOAT(tx1396); -DECLARE_FLOAT(tx1397); -DECLARE_FLOAT(tx1398); -DECLARE_FLOAT(tx1399); -DECLARE_FLOAT(tx1400); -DECLARE_FLOAT(tx1401); -DECLARE_FLOAT(tx1402); -DECLARE_FLOAT(tx1403); -DECLARE_FLOAT(tx1404); -DECLARE_FLOAT(tx1405); -DECLARE_FLOAT(tx1406); -DECLARE_FLOAT(tx1407); -DECLARE_FLOAT(tx1408); -DECLARE_FLOAT(tx1409); -DECLARE_FLOAT(tx1410); -DECLARE_FLOAT(tx1411); -DECLARE_FLOAT(tx1412); -DECLARE_FLOAT(tx1413); -DECLARE_FLOAT(tx1414); -DECLARE_FLOAT(tx1415); -DECLARE_FLOAT(tx1416); -DECLARE_FLOAT(tx1417); -DECLARE_FLOAT(tx1418); -DECLARE_FLOAT(tx1419); -DECLARE_FLOAT(tx1420); -DECLARE_FLOAT(tx1421); -DECLARE_FLOAT(tx1422); -DECLARE_FLOAT(tx1423); -DECLARE_FLOAT(tx1424); -DECLARE_FLOAT(tx1425); -DECLARE_FLOAT(tx1426); -DECLARE_FLOAT(tx1427); -DECLARE_FLOAT(tx1428); -DECLARE_FLOAT(tx1429); -DECLARE_FLOAT(tx1430); -DECLARE_FLOAT(tx1431); -DECLARE_FLOAT(tx1432); -DECLARE_FLOAT(tx1433); -DECLARE_FLOAT(tx1434); -DECLARE_FLOAT(tx1435); -DECLARE_FLOAT(tx1436); -DECLARE_FLOAT(tx1437); -DECLARE_FLOAT(tx1438); -DECLARE_FLOAT(tx1439); -DECLARE_FLOAT(tx1440); -DECLARE_FLOAT(tx1441); -DECLARE_FLOAT(tx1442); -DECLARE_FLOAT(tx1443); -DECLARE_FLOAT(tx1444); -DECLARE_FLOAT(tx1445); -DECLARE_FLOAT(tx1446); -DECLARE_FLOAT(tx1447); -DECLARE_FLOAT(tx1448); -DECLARE_FLOAT(tx1449); -DECLARE_FLOAT(tx1450); -DECLARE_FLOAT(tx1451); -DECLARE_FLOAT(tx1452); -DECLARE_FLOAT(tx1453); -DECLARE_FLOAT(tx1454); -DECLARE_FLOAT(tx1455); -DECLARE_FLOAT(tx1456); -DECLARE_FLOAT(tx1457); -DECLARE_FLOAT(tx1458); -DECLARE_FLOAT(tx1459); -DECLARE_FLOAT(tx1460); -DECLARE_FLOAT(tx1461); -DECLARE_FLOAT(tx1462); -DECLARE_FLOAT(tx1463); -DECLARE_FLOAT(tx1464); -DECLARE_FLOAT(tx1465); -DECLARE_FLOAT(tx1466); -DECLARE_FLOAT(tx1467); -DECLARE_FLOAT(tx1468); -DECLARE_FLOAT(tx1469); -DECLARE_FLOAT(tx1470); -DECLARE_FLOAT(tx1471); -DECLARE_FLOAT(tx1472); -DECLARE_FLOAT(tx1473); -DECLARE_FLOAT(tx1474); -DECLARE_FLOAT(tx1475); -DECLARE_FLOAT(tx1476); -DECLARE_FLOAT(tx1477); -DECLARE_FLOAT(tx1478); -DECLARE_FLOAT(tx1479); -DECLARE_FLOAT(tx1480); -DECLARE_FLOAT(tx1481); -DECLARE_FLOAT(tx1482); -DECLARE_FLOAT(tx1483); -DECLARE_FLOAT(tx1484); -DECLARE_FLOAT(tx1485); -DECLARE_FLOAT(tx1486); -DECLARE_FLOAT(tx1487); -DECLARE_FLOAT(tx1488); -DECLARE_FLOAT(tx1489); -DECLARE_FLOAT(tx1490); -DECLARE_FLOAT(tx1491); -DECLARE_FLOAT(tx1492); -DECLARE_FLOAT(tx1493); -DECLARE_FLOAT(tx1494); -DECLARE_FLOAT(tx1495); -DECLARE_FLOAT(tx1496); -DECLARE_FLOAT(tx1497); -DECLARE_FLOAT(tx1498); -DECLARE_FLOAT(tx1499); -DECLARE_FLOAT(tx1500); -DECLARE_FLOAT(tx1501); -DECLARE_FLOAT(tx1502); -DECLARE_FLOAT(tx1503); -DECLARE_FLOAT(tx1504); -DECLARE_FLOAT(tx1505); -DECLARE_FLOAT(tx1506); -DECLARE_FLOAT(tx1507); -DECLARE_FLOAT(tx1508); -DECLARE_FLOAT(tx1509); -DECLARE_FLOAT(tx1510); -DECLARE_FLOAT(tx1511); -DECLARE_FLOAT(tx1512); -DECLARE_FLOAT(tx1513); -DECLARE_FLOAT(tx1514); -DECLARE_FLOAT(tx1515); -DECLARE_FLOAT(tx1516); -DECLARE_FLOAT(tx1517); -DECLARE_FLOAT(tx1518); -DECLARE_FLOAT(tx1519); -DECLARE_FLOAT(tx1520); -DECLARE_FLOAT(tx1521); -DECLARE_FLOAT(tx1522); -DECLARE_FLOAT(tx1523); -DECLARE_FLOAT(tx1524); -DECLARE_FLOAT(tx1525); -DECLARE_FLOAT(tx1526); -DECLARE_FLOAT(tx1527); -DECLARE_FLOAT(tx1528); -DECLARE_FLOAT(tx1529); -DECLARE_FLOAT(tx1530); -DECLARE_FLOAT(tx1531); -DECLARE_FLOAT(tx1532); -DECLARE_FLOAT(tx1533); -DECLARE_FLOAT(tx1534); -DECLARE_FLOAT(tx1535); -DECLARE_FLOAT(tx1536); -DECLARE_FLOAT(tx1537); -DECLARE_FLOAT(tx1538); -DECLARE_FLOAT(tx1539); -DECLARE_FLOAT(tx1540); -DECLARE_FLOAT(tx1541); -DECLARE_FLOAT(tx1542); -DECLARE_FLOAT(tx1543); -DECLARE_FLOAT(tx1544); -DECLARE_FLOAT(tx1545); -DECLARE_FLOAT(tx1546); -DECLARE_FLOAT(tx1547); -DECLARE_FLOAT(tx1548); -DECLARE_FLOAT(tx1549); -DECLARE_FLOAT(tx1550); -DECLARE_FLOAT(tx1551); -DECLARE_FLOAT(tx1552); -DECLARE_FLOAT(tx1553); -DECLARE_FLOAT(tx1554); -DECLARE_FLOAT(tx1555); -DECLARE_FLOAT(tx1556); -DECLARE_FLOAT(tx1557); -DECLARE_FLOAT(tx1558); -DECLARE_FLOAT(tx1559); -DECLARE_FLOAT(tx1560); -DECLARE_FLOAT(tx1561); -DECLARE_FLOAT(tx1562); -DECLARE_FLOAT(tx1563); -DECLARE_FLOAT(tx1564); -DECLARE_FLOAT(tx1565); -DECLARE_FLOAT(tx1566); -DECLARE_FLOAT(tx1567); -DECLARE_FLOAT(tx1568); -DECLARE_FLOAT(tx1569); -DECLARE_FLOAT(tx1570); -DECLARE_FLOAT(tx1571); -DECLARE_FLOAT(tx1572); -DECLARE_FLOAT(tx1573); -DECLARE_FLOAT(tx1574); -DECLARE_FLOAT(tx1575); -DECLARE_FLOAT(tx1576); -DECLARE_FLOAT(tx1577); -DECLARE_FLOAT(tx1578); -DECLARE_FLOAT(tx1579); -DECLARE_FLOAT(tx1580); -DECLARE_FLOAT(tx1581); -DECLARE_FLOAT(tx1582); -DECLARE_FLOAT(tx1583); -DECLARE_FLOAT(tx1584); -DECLARE_FLOAT(tx1585); -DECLARE_FLOAT(tx1586); -DECLARE_FLOAT(tx1587); -DECLARE_FLOAT(tx1588); -DECLARE_FLOAT(tx1589); -DECLARE_FLOAT(tx1590); -DECLARE_FLOAT(tx1591); -DECLARE_FLOAT(tx1592); -DECLARE_FLOAT(tx1593); -DECLARE_FLOAT(tx1594); -DECLARE_FLOAT(tx1595); -DECLARE_FLOAT(tx1596); -DECLARE_FLOAT(tx1597); -DECLARE_FLOAT(tx1598); -DECLARE_FLOAT(tx1599); -DECLARE_FLOAT(tx1600); -DECLARE_FLOAT(tx1601); -DECLARE_FLOAT(tx1602); -DECLARE_FLOAT(tx1603); -DECLARE_FLOAT(tx1604); -DECLARE_FLOAT(tx1605); -DECLARE_FLOAT(tx1606); -DECLARE_FLOAT(tx1607); -DECLARE_FLOAT(tx1608); -DECLARE_FLOAT(tx1609); -DECLARE_FLOAT(tx1610); -DECLARE_FLOAT(tx1611); -DECLARE_FLOAT(tx1612); -DECLARE_FLOAT(tx1613); -DECLARE_FLOAT(tx1614); -DECLARE_FLOAT(tx1615); -DECLARE_FLOAT(tx1616); -DECLARE_FLOAT(tx1617); -DECLARE_FLOAT(tx1618); -DECLARE_FLOAT(tx1619); -DECLARE_FLOAT(tx1620); -DECLARE_FLOAT(tx1621); -DECLARE_FLOAT(tx1622); -DECLARE_FLOAT(tx1623); -DECLARE_FLOAT(tx1624); -DECLARE_FLOAT(tx1625); -DECLARE_FLOAT(tx1626); -DECLARE_FLOAT(tx1627); -DECLARE_FLOAT(tx1628); -DECLARE_FLOAT(tx1629); -DECLARE_FLOAT(tx1630); -DECLARE_FLOAT(tx1631); -DECLARE_FLOAT(tx1632); -DECLARE_FLOAT(tx1633); -DECLARE_FLOAT(tx1634); -DECLARE_FLOAT(tx1635); -DECLARE_FLOAT(tx1636); -DECLARE_FLOAT(tx1637); -DECLARE_FLOAT(tx1638); -DECLARE_FLOAT(tx1639); -DECLARE_FLOAT(tx1640); -DECLARE_FLOAT(tx1641); -DECLARE_FLOAT(tx1642); -DECLARE_FLOAT(tx1643); -DECLARE_FLOAT(tx1644); -DECLARE_FLOAT(tx1645); -DECLARE_FLOAT(tx1646); -DECLARE_FLOAT(tx1647); -DECLARE_FLOAT(tx1648); -DECLARE_FLOAT(tx1649); -DECLARE_FLOAT(tx1650); -DECLARE_FLOAT(tx1651); -DECLARE_FLOAT(tx1652); -DECLARE_FLOAT(tx1653); -DECLARE_FLOAT(tx1654); -DECLARE_FLOAT(tx1655); -DECLARE_FLOAT(tx1656); -DECLARE_FLOAT(tx1657); -DECLARE_FLOAT(tx1658); -DECLARE_FLOAT(tx1659); -DECLARE_FLOAT(tx1660); -DECLARE_FLOAT(tx1661); -DECLARE_FLOAT(tx1662); -DECLARE_FLOAT(tx1663); -DECLARE_FLOAT(tx1664); -DECLARE_FLOAT(tx1665); -DECLARE_FLOAT(tx1666); -DECLARE_FLOAT(tx1667); -DECLARE_FLOAT(tx1668); -DECLARE_FLOAT(tx1669); -DECLARE_FLOAT(tx1670); -DECLARE_FLOAT(tx1671); -DECLARE_FLOAT(tx1672); -DECLARE_FLOAT(tx1673); -DECLARE_FLOAT(tx1674); -DECLARE_FLOAT(tx1675); -DECLARE_FLOAT(tx1676); -DECLARE_FLOAT(tx1677); -DECLARE_FLOAT(tx1678); -DECLARE_FLOAT(tx1679); -DECLARE_FLOAT(tx1680); -DECLARE_FLOAT(tx1681); -DECLARE_FLOAT(tx1682); -DECLARE_FLOAT(tx1683); -DECLARE_FLOAT(tx1684); -DECLARE_FLOAT(tx1685); -DECLARE_FLOAT(tx1686); -DECLARE_FLOAT(tx1687); -DECLARE_FLOAT(tx1688); -DECLARE_FLOAT(tx1689); -DECLARE_FLOAT(tx1690); -DECLARE_FLOAT(tx1691); -DECLARE_FLOAT(tx1692); -DECLARE_FLOAT(tx1693); -DECLARE_FLOAT(tx1694); -DECLARE_FLOAT(tx1695); -DECLARE_FLOAT(tx1696); -DECLARE_FLOAT(tx1697); -DECLARE_FLOAT(tx1698); -DECLARE_FLOAT(tx1699); -DECLARE_FLOAT(tx1700); -DECLARE_FLOAT(tx1701); -DECLARE_FLOAT(tx1702); -DECLARE_FLOAT(tx1703); -DECLARE_FLOAT(tx1704); -DECLARE_FLOAT(tx1705); -DECLARE_FLOAT(tx1706); -DECLARE_FLOAT(tx1707); -DECLARE_FLOAT(tx1708); -DECLARE_FLOAT(tx1709); -DECLARE_FLOAT(tx1710); -DECLARE_FLOAT(tx1711); -DECLARE_FLOAT(tx1712); -DECLARE_FLOAT(tx1713); -DECLARE_FLOAT(tx1714); -DECLARE_FLOAT(tx1715); -DECLARE_FLOAT(tx1716); -DECLARE_FLOAT(tx1717); -DECLARE_FLOAT(tx1718); -DECLARE_FLOAT(tx1719); -DECLARE_FLOAT(tx1720); -DECLARE_FLOAT(tx1721); -DECLARE_FLOAT(tx1722); -DECLARE_FLOAT(tx1723); -DECLARE_FLOAT(tx1724); -DECLARE_FLOAT(tx1725); -DECLARE_FLOAT(tx1726); -DECLARE_FLOAT(tx1727); -DECLARE_FLOAT(tx1728); -DECLARE_FLOAT(tx1729); -DECLARE_FLOAT(tx1730); -DECLARE_FLOAT(tx1731); -DECLARE_FLOAT(tx1732); -DECLARE_FLOAT(tx1733); -DECLARE_FLOAT(tx1734); -DECLARE_FLOAT(tx1735); -DECLARE_FLOAT(tx1736); -DECLARE_FLOAT(tx1737); -DECLARE_FLOAT(tx1738); -DECLARE_FLOAT(tx1739); -DECLARE_FLOAT(tx1740); -DECLARE_FLOAT(tx1741); -DECLARE_FLOAT(tx1742); -DECLARE_FLOAT(tx1743); -DECLARE_FLOAT(tx1744); -DECLARE_FLOAT(tx1745); -DECLARE_FLOAT(tx1746); -DECLARE_FLOAT(tx1747); -DECLARE_FLOAT(tx1748); -DECLARE_FLOAT(tx1749); -DECLARE_FLOAT(tx1750); -DECLARE_FLOAT(tx1751); -DECLARE_FLOAT(tx1752); -DECLARE_FLOAT(tx1753); -DECLARE_FLOAT(tx1754); -DECLARE_FLOAT(tx1755); -DECLARE_FLOAT(tx1756); -DECLARE_FLOAT(tx1757); -DECLARE_FLOAT(tx1758); -DECLARE_FLOAT(tx1759); -DECLARE_FLOAT(tx1760); -DECLARE_FLOAT(tx1761); -DECLARE_FLOAT(tx1762); -DECLARE_FLOAT(tx1763); -DECLARE_FLOAT(tx1764); -DECLARE_FLOAT(tx1765); -DECLARE_FLOAT(tx1766); -DECLARE_FLOAT(tx1767); -DECLARE_FLOAT(tx1768); -DECLARE_FLOAT(tx1769); -DECLARE_FLOAT(tx1770); -DECLARE_FLOAT(tx1771); -DECLARE_FLOAT(tx1772); -DECLARE_FLOAT(tx1773); -DECLARE_FLOAT(tx1774); -DECLARE_FLOAT(tx1775); -DECLARE_FLOAT(tx1776); -DECLARE_FLOAT(tx1777); -DECLARE_FLOAT(tx1778); -DECLARE_FLOAT(tx1779); -DECLARE_FLOAT(tx1780); -DECLARE_FLOAT(tx1781); -DECLARE_FLOAT(tx1782); -DECLARE_FLOAT(tx1783); -DECLARE_FLOAT(tx1784); -DECLARE_FLOAT(tx1785); -DECLARE_FLOAT(tx1786); -DECLARE_FLOAT(tx1787); -DECLARE_FLOAT(tx1788); -DECLARE_FLOAT(tx1789); -DECLARE_FLOAT(tx1790); -DECLARE_FLOAT(tx1791); -DECLARE_FLOAT(tx1792); -DECLARE_FLOAT(tx1793); -DECLARE_FLOAT(tx1794); -DECLARE_FLOAT(tx1795); -DECLARE_FLOAT(tx1796); -DECLARE_FLOAT(tx1797); -DECLARE_FLOAT(tx1798); -DECLARE_FLOAT(tx1799); -DECLARE_FLOAT(tx1800); -DECLARE_FLOAT(tx1801); -DECLARE_FLOAT(tx1802); -DECLARE_FLOAT(tx1803); -DECLARE_FLOAT(tx1804); -DECLARE_FLOAT(tx1805); -DECLARE_FLOAT(tx1806); -DECLARE_FLOAT(tx1807); -DECLARE_FLOAT(tx1808); -DECLARE_FLOAT(tx1809); -DECLARE_FLOAT(tx1810); -DECLARE_FLOAT(tx1811); -DECLARE_FLOAT(tx1812); -DECLARE_FLOAT(tx1813); -DECLARE_FLOAT(tx1814); -DECLARE_FLOAT(tx1815); -DECLARE_FLOAT(tx1816); -DECLARE_FLOAT(tx1817); -DECLARE_FLOAT(tx1818); -DECLARE_FLOAT(tx1819); -DECLARE_FLOAT(tx1820); -DECLARE_FLOAT(tx1821); -DECLARE_FLOAT(tx1822); -DECLARE_FLOAT(tx1823); -DECLARE_FLOAT(tx1824); -DECLARE_FLOAT(tx1825); -DECLARE_FLOAT(tx1826); -DECLARE_FLOAT(tx1827); -DECLARE_FLOAT(tx1828); -DECLARE_FLOAT(tx1829); -DECLARE_FLOAT(tx1830); -DECLARE_FLOAT(tx1831); -DECLARE_FLOAT(tx1832); -DECLARE_FLOAT(tx1833); -DECLARE_FLOAT(tx1834); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx100); +DECLARE_FLOAT(tx101); +DECLARE_FLOAT(tx102); +DECLARE_FLOAT(tx103); +DECLARE_FLOAT(tx104); +DECLARE_FLOAT(tx105); +DECLARE_FLOAT(tx106); +DECLARE_FLOAT(tx107); +DECLARE_FLOAT(tx108); +DECLARE_FLOAT(tx109); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx110); +DECLARE_FLOAT(tx111); +DECLARE_FLOAT(tx112); +DECLARE_FLOAT(tx113); +DECLARE_FLOAT(tx114); +DECLARE_FLOAT(tx115); +DECLARE_FLOAT(tx116); +DECLARE_FLOAT(tx117); +DECLARE_FLOAT(tx118); +DECLARE_FLOAT(tx119); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx120); +DECLARE_FLOAT(tx121); +DECLARE_FLOAT(tx122); +DECLARE_FLOAT(tx123); +DECLARE_FLOAT(tx124); +DECLARE_FLOAT(tx125); +DECLARE_FLOAT(tx126); +DECLARE_FLOAT(tx127); +DECLARE_FLOAT(tx128); +DECLARE_FLOAT(tx129); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx130); +DECLARE_FLOAT(tx131); +DECLARE_FLOAT(tx132); +DECLARE_FLOAT(tx133); +DECLARE_FLOAT(tx134); +DECLARE_FLOAT(tx135); +DECLARE_FLOAT(tx136); +DECLARE_FLOAT(tx137); +DECLARE_FLOAT(tx138); +DECLARE_FLOAT(tx139); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx140); +DECLARE_FLOAT(tx141); +DECLARE_FLOAT(tx142); +DECLARE_FLOAT(tx143); +DECLARE_FLOAT(tx144); +DECLARE_FLOAT(tx145); +DECLARE_FLOAT(tx146); +DECLARE_FLOAT(tx147); +DECLARE_FLOAT(tx148); +DECLARE_FLOAT(tx149); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx150); +DECLARE_FLOAT(tx151); +DECLARE_FLOAT(tx152); +DECLARE_FLOAT(tx153); +DECLARE_FLOAT(tx154); +DECLARE_FLOAT(tx155); +DECLARE_FLOAT(tx156); +DECLARE_FLOAT(tx157); +DECLARE_FLOAT(tx158); +DECLARE_FLOAT(tx159); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx160); +DECLARE_FLOAT(tx161); +DECLARE_FLOAT(tx162); +DECLARE_FLOAT(tx163); +DECLARE_FLOAT(tx164); +DECLARE_FLOAT(tx165); +DECLARE_FLOAT(tx166); +DECLARE_FLOAT(tx167); +DECLARE_FLOAT(tx168); +DECLARE_FLOAT(tx169); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx170); +DECLARE_FLOAT(tx171); +DECLARE_FLOAT(tx172); +DECLARE_FLOAT(tx173); +DECLARE_FLOAT(tx174); +DECLARE_FLOAT(tx175); +DECLARE_FLOAT(tx176); +DECLARE_FLOAT(tx177); +DECLARE_FLOAT(tx178); +DECLARE_FLOAT(tx179); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx180); +DECLARE_FLOAT(tx181); +DECLARE_FLOAT(tx182); +DECLARE_FLOAT(tx183); +DECLARE_FLOAT(tx184); +DECLARE_FLOAT(tx185); +DECLARE_FLOAT(tx186); +DECLARE_FLOAT(tx187); +DECLARE_FLOAT(tx188); +DECLARE_FLOAT(tx189); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx190); +DECLARE_FLOAT(tx191); +DECLARE_FLOAT(tx192); +DECLARE_FLOAT(tx193); +DECLARE_FLOAT(tx194); +DECLARE_FLOAT(tx195); +DECLARE_FLOAT(tx196); +DECLARE_FLOAT(tx197); +DECLARE_FLOAT(tx198); +DECLARE_FLOAT(tx199); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx200); +DECLARE_FLOAT(tx201); +DECLARE_FLOAT(tx202); +DECLARE_FLOAT(tx203); +DECLARE_FLOAT(tx204); +DECLARE_FLOAT(tx205); +DECLARE_FLOAT(tx206); +DECLARE_FLOAT(tx207); +DECLARE_FLOAT(tx208); +DECLARE_FLOAT(tx209); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx210); +DECLARE_FLOAT(tx211); +DECLARE_FLOAT(tx212); +DECLARE_FLOAT(tx213); +DECLARE_FLOAT(tx214); +DECLARE_FLOAT(tx215); +DECLARE_FLOAT(tx216); +DECLARE_FLOAT(tx217); +DECLARE_FLOAT(tx218); +DECLARE_FLOAT(tx219); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx220); +DECLARE_FLOAT(tx221); +DECLARE_FLOAT(tx222); +DECLARE_FLOAT(tx223); +DECLARE_FLOAT(tx224); +DECLARE_FLOAT(tx225); +DECLARE_FLOAT(tx226); +DECLARE_FLOAT(tx227); +DECLARE_FLOAT(tx228); +DECLARE_FLOAT(tx229); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx230); +DECLARE_FLOAT(tx231); +DECLARE_FLOAT(tx232); +DECLARE_FLOAT(tx233); +DECLARE_FLOAT(tx234); +DECLARE_FLOAT(tx235); +DECLARE_FLOAT(tx236); +DECLARE_FLOAT(tx237); +DECLARE_FLOAT(tx238); +DECLARE_FLOAT(tx239); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx240); +DECLARE_FLOAT(tx241); +DECLARE_FLOAT(tx242); +DECLARE_FLOAT(tx243); +DECLARE_FLOAT(tx244); +DECLARE_FLOAT(tx245); +DECLARE_FLOAT(tx246); +DECLARE_FLOAT(tx247); +DECLARE_FLOAT(tx248); +DECLARE_FLOAT(tx249); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx250); +DECLARE_FLOAT(tx251); +DECLARE_FLOAT(tx252); +DECLARE_FLOAT(tx253); +DECLARE_FLOAT(tx254); +DECLARE_FLOAT(tx255); +DECLARE_FLOAT(tx256); +DECLARE_FLOAT(tx257); +DECLARE_FLOAT(tx258); +DECLARE_FLOAT(tx259); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx260); +DECLARE_FLOAT(tx261); +DECLARE_FLOAT(tx262); +DECLARE_FLOAT(tx263); +DECLARE_FLOAT(tx264); +DECLARE_FLOAT(tx265); +DECLARE_FLOAT(tx266); +DECLARE_FLOAT(tx267); +DECLARE_FLOAT(tx268); +DECLARE_FLOAT(tx269); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx270); +DECLARE_FLOAT(tx271); +DECLARE_FLOAT(tx272); +DECLARE_FLOAT(tx273); +DECLARE_FLOAT(tx274); +DECLARE_FLOAT(tx275); +DECLARE_FLOAT(tx276); +DECLARE_FLOAT(tx277); +DECLARE_FLOAT(tx278); +DECLARE_FLOAT(tx279); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx280); +DECLARE_FLOAT(tx281); +DECLARE_FLOAT(tx282); +DECLARE_FLOAT(tx283); +DECLARE_FLOAT(tx284); +DECLARE_FLOAT(tx285); +DECLARE_FLOAT(tx286); +DECLARE_FLOAT(tx287); +DECLARE_FLOAT(tx288); +DECLARE_FLOAT(tx289); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx290); +DECLARE_FLOAT(tx291); +DECLARE_FLOAT(tx292); +DECLARE_FLOAT(tx293); +DECLARE_FLOAT(tx294); +DECLARE_FLOAT(tx295); +DECLARE_FLOAT(tx296); +DECLARE_FLOAT(tx297); +DECLARE_FLOAT(tx298); +DECLARE_FLOAT(tx299); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx300); +DECLARE_FLOAT(tx301); +DECLARE_FLOAT(tx302); +DECLARE_FLOAT(tx303); +DECLARE_FLOAT(tx304); +DECLARE_FLOAT(tx305); +DECLARE_FLOAT(tx306); +DECLARE_FLOAT(tx307); +DECLARE_FLOAT(tx308); +DECLARE_FLOAT(tx309); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx310); +DECLARE_FLOAT(tx311); +DECLARE_FLOAT(tx312); +DECLARE_FLOAT(tx313); +DECLARE_FLOAT(tx314); +DECLARE_FLOAT(tx315); +DECLARE_FLOAT(tx316); +DECLARE_FLOAT(tx317); +DECLARE_FLOAT(tx318); +DECLARE_FLOAT(tx319); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx320); +DECLARE_FLOAT(tx321); +DECLARE_FLOAT(tx322); +DECLARE_FLOAT(tx323); +DECLARE_FLOAT(tx324); +DECLARE_FLOAT(tx325); +DECLARE_FLOAT(tx326); +DECLARE_FLOAT(tx327); +DECLARE_FLOAT(tx328); +DECLARE_FLOAT(tx329); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx330); +DECLARE_FLOAT(tx331); +DECLARE_FLOAT(tx332); +DECLARE_FLOAT(tx333); +DECLARE_FLOAT(tx334); +DECLARE_FLOAT(tx335); +DECLARE_FLOAT(tx336); +DECLARE_FLOAT(tx337); +DECLARE_FLOAT(tx338); +DECLARE_FLOAT(tx339); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx340); +DECLARE_FLOAT(tx341); +DECLARE_FLOAT(tx342); +DECLARE_FLOAT(tx343); +DECLARE_FLOAT(tx344); +DECLARE_FLOAT(tx345); +DECLARE_FLOAT(tx346); +DECLARE_FLOAT(tx347); +DECLARE_FLOAT(tx348); +DECLARE_FLOAT(tx349); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx350); +DECLARE_FLOAT(tx351); +DECLARE_FLOAT(tx352); +DECLARE_FLOAT(tx353); +DECLARE_FLOAT(tx354); +DECLARE_FLOAT(tx355); +DECLARE_FLOAT(tx356); +DECLARE_FLOAT(tx357); +DECLARE_FLOAT(tx358); +DECLARE_FLOAT(tx359); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx360); +DECLARE_FLOAT(tx361); +DECLARE_FLOAT(tx362); +DECLARE_FLOAT(tx363); +DECLARE_FLOAT(tx364); +DECLARE_FLOAT(tx365); +DECLARE_FLOAT(tx366); +DECLARE_FLOAT(tx367); +DECLARE_FLOAT(tx368); +DECLARE_FLOAT(tx369); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx370); +DECLARE_FLOAT(tx371); +DECLARE_FLOAT(tx372); +DECLARE_FLOAT(tx373); +DECLARE_FLOAT(tx374); +DECLARE_FLOAT(tx375); +DECLARE_FLOAT(tx376); +DECLARE_FLOAT(tx377); +DECLARE_FLOAT(tx378); +DECLARE_FLOAT(tx379); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx380); +DECLARE_FLOAT(tx381); +DECLARE_FLOAT(tx382); +DECLARE_FLOAT(tx383); +DECLARE_FLOAT(tx384); +DECLARE_FLOAT(tx385); +DECLARE_FLOAT(tx386); +DECLARE_FLOAT(tx387); +DECLARE_FLOAT(tx388); +DECLARE_FLOAT(tx389); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx390); +DECLARE_FLOAT(tx391); +DECLARE_FLOAT(tx392); +DECLARE_FLOAT(tx393); +DECLARE_FLOAT(tx394); +DECLARE_FLOAT(tx395); +DECLARE_FLOAT(tx396); +DECLARE_FLOAT(tx397); +DECLARE_FLOAT(tx398); +DECLARE_FLOAT(tx399); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx400); +DECLARE_FLOAT(tx401); +DECLARE_FLOAT(tx402); +DECLARE_FLOAT(tx403); +DECLARE_FLOAT(tx404); +DECLARE_FLOAT(tx405); +DECLARE_FLOAT(tx406); +DECLARE_FLOAT(tx407); +DECLARE_FLOAT(tx408); +DECLARE_FLOAT(tx409); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx410); +DECLARE_FLOAT(tx411); +DECLARE_FLOAT(tx412); +DECLARE_FLOAT(tx413); +DECLARE_FLOAT(tx414); +DECLARE_FLOAT(tx415); +DECLARE_FLOAT(tx416); +DECLARE_FLOAT(tx417); +DECLARE_FLOAT(tx418); +DECLARE_FLOAT(tx419); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx420); +DECLARE_FLOAT(tx421); +DECLARE_FLOAT(tx422); +DECLARE_FLOAT(tx423); +DECLARE_FLOAT(tx424); +DECLARE_FLOAT(tx425); +DECLARE_FLOAT(tx426); +DECLARE_FLOAT(tx427); +DECLARE_FLOAT(tx428); +DECLARE_FLOAT(tx429); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx430); +DECLARE_FLOAT(tx431); +DECLARE_FLOAT(tx432); +DECLARE_FLOAT(tx433); +DECLARE_FLOAT(tx434); +DECLARE_FLOAT(tx435); +DECLARE_FLOAT(tx436); +DECLARE_FLOAT(tx437); +DECLARE_FLOAT(tx438); +DECLARE_FLOAT(tx439); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx440); +DECLARE_FLOAT(tx441); +DECLARE_FLOAT(tx442); +DECLARE_FLOAT(tx443); +DECLARE_FLOAT(tx444); +DECLARE_FLOAT(tx445); +DECLARE_FLOAT(tx446); +DECLARE_FLOAT(tx447); +DECLARE_FLOAT(tx448); +DECLARE_FLOAT(tx449); +DECLARE_FLOAT(tx45); +DECLARE_FLOAT(tx450); +DECLARE_FLOAT(tx451); +DECLARE_FLOAT(tx452); +DECLARE_FLOAT(tx453); +DECLARE_FLOAT(tx454); +DECLARE_FLOAT(tx455); +DECLARE_FLOAT(tx456); +DECLARE_FLOAT(tx457); +DECLARE_FLOAT(tx458); +DECLARE_FLOAT(tx459); +DECLARE_FLOAT(tx46); +DECLARE_FLOAT(tx460); +DECLARE_FLOAT(tx461); +DECLARE_FLOAT(tx462); +DECLARE_FLOAT(tx463); +DECLARE_FLOAT(tx464); +DECLARE_FLOAT(tx465); +DECLARE_FLOAT(tx466); +DECLARE_FLOAT(tx467); +DECLARE_FLOAT(tx468); +DECLARE_FLOAT(tx469); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx470); +DECLARE_FLOAT(tx471); +DECLARE_FLOAT(tx472); +DECLARE_FLOAT(tx473); +DECLARE_FLOAT(tx474); +DECLARE_FLOAT(tx475); +DECLARE_FLOAT(tx476); +DECLARE_FLOAT(tx477); +DECLARE_FLOAT(tx478); +DECLARE_FLOAT(tx479); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx480); +DECLARE_FLOAT(tx481); +DECLARE_FLOAT(tx482); +DECLARE_FLOAT(tx483); +DECLARE_FLOAT(tx484); +DECLARE_FLOAT(tx485); +DECLARE_FLOAT(tx486); +DECLARE_FLOAT(tx487); +DECLARE_FLOAT(tx488); +DECLARE_FLOAT(tx489); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx490); +DECLARE_FLOAT(tx491); +DECLARE_FLOAT(tx492); +DECLARE_FLOAT(tx493); +DECLARE_FLOAT(tx494); +DECLARE_FLOAT(tx495); +DECLARE_FLOAT(tx496); +DECLARE_FLOAT(tx497); +DECLARE_FLOAT(tx498); +DECLARE_FLOAT(tx499); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx500); +DECLARE_FLOAT(tx501); +DECLARE_FLOAT(tx502); +DECLARE_FLOAT(tx503); +DECLARE_FLOAT(tx504); +DECLARE_FLOAT(tx505); +DECLARE_FLOAT(tx506); +DECLARE_FLOAT(tx507); +DECLARE_FLOAT(tx508); +DECLARE_FLOAT(tx509); +DECLARE_FLOAT(tx51); +DECLARE_FLOAT(tx510); +DECLARE_FLOAT(tx511); +DECLARE_FLOAT(tx512); +DECLARE_FLOAT(tx513); +DECLARE_FLOAT(tx514); +DECLARE_FLOAT(tx515); +DECLARE_FLOAT(tx516); +DECLARE_FLOAT(tx517); +DECLARE_FLOAT(tx518); +DECLARE_FLOAT(tx519); +DECLARE_FLOAT(tx52); +DECLARE_FLOAT(tx520); +DECLARE_FLOAT(tx521); +DECLARE_FLOAT(tx522); +DECLARE_FLOAT(tx523); +DECLARE_FLOAT(tx524); +DECLARE_FLOAT(tx525); +DECLARE_FLOAT(tx526); +DECLARE_FLOAT(tx527); +DECLARE_FLOAT(tx528); +DECLARE_FLOAT(tx529); +DECLARE_FLOAT(tx53); +DECLARE_FLOAT(tx530); +DECLARE_FLOAT(tx531); +DECLARE_FLOAT(tx532); +DECLARE_FLOAT(tx533); +DECLARE_FLOAT(tx534); +DECLARE_FLOAT(tx535); +DECLARE_FLOAT(tx536); +DECLARE_FLOAT(tx537); +DECLARE_FLOAT(tx538); +DECLARE_FLOAT(tx539); +DECLARE_FLOAT(tx54); +DECLARE_FLOAT(tx540); +DECLARE_FLOAT(tx541); +DECLARE_FLOAT(tx542); +DECLARE_FLOAT(tx543); +DECLARE_FLOAT(tx544); +DECLARE_FLOAT(tx545); +DECLARE_FLOAT(tx546); +DECLARE_FLOAT(tx547); +DECLARE_FLOAT(tx548); +DECLARE_FLOAT(tx549); +DECLARE_FLOAT(tx55); +DECLARE_FLOAT(tx550); +DECLARE_FLOAT(tx551); +DECLARE_FLOAT(tx552); +DECLARE_FLOAT(tx553); +DECLARE_FLOAT(tx554); +DECLARE_FLOAT(tx555); +DECLARE_FLOAT(tx556); +DECLARE_FLOAT(tx557); +DECLARE_FLOAT(tx558); +DECLARE_FLOAT(tx559); +DECLARE_FLOAT(tx56); +DECLARE_FLOAT(tx560); +DECLARE_FLOAT(tx561); +DECLARE_FLOAT(tx562); +DECLARE_FLOAT(tx563); +DECLARE_FLOAT(tx564); +DECLARE_FLOAT(tx565); +DECLARE_FLOAT(tx566); +DECLARE_FLOAT(tx567); +DECLARE_FLOAT(tx568); +DECLARE_FLOAT(tx569); +DECLARE_FLOAT(tx57); +DECLARE_FLOAT(tx570); +DECLARE_FLOAT(tx571); +DECLARE_FLOAT(tx572); +DECLARE_FLOAT(tx573); +DECLARE_FLOAT(tx574); +DECLARE_FLOAT(tx575); +DECLARE_FLOAT(tx576); +DECLARE_FLOAT(tx577); +DECLARE_FLOAT(tx578); +DECLARE_FLOAT(tx579); +DECLARE_FLOAT(tx58); +DECLARE_FLOAT(tx580); +DECLARE_FLOAT(tx581); +DECLARE_FLOAT(tx582); +DECLARE_FLOAT(tx583); +DECLARE_FLOAT(tx584); +DECLARE_FLOAT(tx585); +DECLARE_FLOAT(tx586); +DECLARE_FLOAT(tx587); +DECLARE_FLOAT(tx588); +DECLARE_FLOAT(tx589); +DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx590); +DECLARE_FLOAT(tx591); +DECLARE_FLOAT(tx592); +DECLARE_FLOAT(tx593); +DECLARE_FLOAT(tx594); +DECLARE_FLOAT(tx595); +DECLARE_FLOAT(tx596); +DECLARE_FLOAT(tx597); +DECLARE_FLOAT(tx598); +DECLARE_FLOAT(tx599); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx60); +DECLARE_FLOAT(tx600); +DECLARE_FLOAT(tx601); +DECLARE_FLOAT(tx602); +DECLARE_FLOAT(tx603); +DECLARE_FLOAT(tx604); +DECLARE_FLOAT(tx605); +DECLARE_FLOAT(tx606); +DECLARE_FLOAT(tx607); +DECLARE_FLOAT(tx608); +DECLARE_FLOAT(tx609); +DECLARE_FLOAT(tx61); +DECLARE_FLOAT(tx610); +DECLARE_FLOAT(tx611); +DECLARE_FLOAT(tx612); +DECLARE_FLOAT(tx613); +DECLARE_FLOAT(tx614); +DECLARE_FLOAT(tx615); +DECLARE_FLOAT(tx616); +DECLARE_FLOAT(tx617); +DECLARE_FLOAT(tx618); +DECLARE_FLOAT(tx619); +DECLARE_FLOAT(tx62); +DECLARE_FLOAT(tx620); +DECLARE_FLOAT(tx621); +DECLARE_FLOAT(tx622); +DECLARE_FLOAT(tx623); +DECLARE_FLOAT(tx624); +DECLARE_FLOAT(tx625); +DECLARE_FLOAT(tx626); +DECLARE_FLOAT(tx627); +DECLARE_FLOAT(tx628); +DECLARE_FLOAT(tx629); +DECLARE_FLOAT(tx63); +DECLARE_FLOAT(tx630); +DECLARE_FLOAT(tx631); +DECLARE_FLOAT(tx632); +DECLARE_FLOAT(tx633); +DECLARE_FLOAT(tx634); +DECLARE_FLOAT(tx635); +DECLARE_FLOAT(tx636); +DECLARE_FLOAT(tx637); +DECLARE_FLOAT(tx638); +DECLARE_FLOAT(tx639); +DECLARE_FLOAT(tx64); +DECLARE_FLOAT(tx640); +DECLARE_FLOAT(tx641); +DECLARE_FLOAT(tx642); +DECLARE_FLOAT(tx643); +DECLARE_FLOAT(tx644); +DECLARE_FLOAT(tx645); +DECLARE_FLOAT(tx646); +DECLARE_FLOAT(tx647); +DECLARE_FLOAT(tx648); +DECLARE_FLOAT(tx649); +DECLARE_FLOAT(tx65); +DECLARE_FLOAT(tx650); +DECLARE_FLOAT(tx651); +DECLARE_FLOAT(tx652); +DECLARE_FLOAT(tx653); +DECLARE_FLOAT(tx654); +DECLARE_FLOAT(tx655); +DECLARE_FLOAT(tx656); +DECLARE_FLOAT(tx657); +DECLARE_FLOAT(tx658); +DECLARE_FLOAT(tx659); +DECLARE_FLOAT(tx66); +DECLARE_FLOAT(tx660); +DECLARE_FLOAT(tx661); +DECLARE_FLOAT(tx662); +DECLARE_FLOAT(tx663); +DECLARE_FLOAT(tx664); +DECLARE_FLOAT(tx665); +DECLARE_FLOAT(tx666); +DECLARE_FLOAT(tx667); +DECLARE_FLOAT(tx668); +DECLARE_FLOAT(tx669); +DECLARE_FLOAT(tx67); +DECLARE_FLOAT(tx670); +DECLARE_FLOAT(tx671); +DECLARE_FLOAT(tx672); +DECLARE_FLOAT(tx673); +DECLARE_FLOAT(tx674); +DECLARE_FLOAT(tx675); +DECLARE_FLOAT(tx676); +DECLARE_FLOAT(tx677); +DECLARE_FLOAT(tx678); +DECLARE_FLOAT(tx679); +DECLARE_FLOAT(tx68); +DECLARE_FLOAT(tx680); +DECLARE_FLOAT(tx681); +DECLARE_FLOAT(tx682); +DECLARE_FLOAT(tx683); +DECLARE_FLOAT(tx684); +DECLARE_FLOAT(tx685); +DECLARE_FLOAT(tx686); +DECLARE_FLOAT(tx687); +DECLARE_FLOAT(tx688); +DECLARE_FLOAT(tx689); +DECLARE_FLOAT(tx69); +DECLARE_FLOAT(tx690); +DECLARE_FLOAT(tx691); +DECLARE_FLOAT(tx692); +DECLARE_FLOAT(tx693); +DECLARE_FLOAT(tx694); +DECLARE_FLOAT(tx695); +DECLARE_FLOAT(tx696); +DECLARE_FLOAT(tx697); +DECLARE_FLOAT(tx698); +DECLARE_FLOAT(tx699); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx70); +DECLARE_FLOAT(tx700); +DECLARE_FLOAT(tx701); +DECLARE_FLOAT(tx702); +DECLARE_FLOAT(tx703); +DECLARE_FLOAT(tx704); +DECLARE_FLOAT(tx705); +DECLARE_FLOAT(tx706); +DECLARE_FLOAT(tx707); +DECLARE_FLOAT(tx708); +DECLARE_FLOAT(tx709); +DECLARE_FLOAT(tx71); +DECLARE_FLOAT(tx710); +DECLARE_FLOAT(tx711); +DECLARE_FLOAT(tx712); +DECLARE_FLOAT(tx713); +DECLARE_FLOAT(tx714); +DECLARE_FLOAT(tx715); +DECLARE_FLOAT(tx716); +DECLARE_FLOAT(tx717); +DECLARE_FLOAT(tx718); +DECLARE_FLOAT(tx719); +DECLARE_FLOAT(tx72); +DECLARE_FLOAT(tx720); +DECLARE_FLOAT(tx721); +DECLARE_FLOAT(tx722); +DECLARE_FLOAT(tx723); +DECLARE_FLOAT(tx724); +DECLARE_FLOAT(tx725); +DECLARE_FLOAT(tx726); +DECLARE_FLOAT(tx727); +DECLARE_FLOAT(tx728); +DECLARE_FLOAT(tx729); +DECLARE_FLOAT(tx73); +DECLARE_FLOAT(tx730); +DECLARE_FLOAT(tx731); +DECLARE_FLOAT(tx732); +DECLARE_FLOAT(tx733); +DECLARE_FLOAT(tx734); +DECLARE_FLOAT(tx735); +DECLARE_FLOAT(tx736); +DECLARE_FLOAT(tx737); +DECLARE_FLOAT(tx738); +DECLARE_FLOAT(tx739); +DECLARE_FLOAT(tx74); +DECLARE_FLOAT(tx740); +DECLARE_FLOAT(tx741); +DECLARE_FLOAT(tx742); +DECLARE_FLOAT(tx743); +DECLARE_FLOAT(tx744); +DECLARE_FLOAT(tx745); +DECLARE_FLOAT(tx746); +DECLARE_FLOAT(tx747); +DECLARE_FLOAT(tx748); +DECLARE_FLOAT(tx749); +DECLARE_FLOAT(tx75); +DECLARE_FLOAT(tx750); +DECLARE_FLOAT(tx751); +DECLARE_FLOAT(tx752); +DECLARE_FLOAT(tx753); +DECLARE_FLOAT(tx754); +DECLARE_FLOAT(tx755); +DECLARE_FLOAT(tx756); +DECLARE_FLOAT(tx757); +DECLARE_FLOAT(tx758); +DECLARE_FLOAT(tx759); +DECLARE_FLOAT(tx76); +DECLARE_FLOAT(tx760); +DECLARE_FLOAT(tx761); +DECLARE_FLOAT(tx762); +DECLARE_FLOAT(tx763); +DECLARE_FLOAT(tx764); +DECLARE_FLOAT(tx765); +DECLARE_FLOAT(tx766); +DECLARE_FLOAT(tx767); +DECLARE_FLOAT(tx768); +DECLARE_FLOAT(tx769); +DECLARE_FLOAT(tx77); +DECLARE_FLOAT(tx770); +DECLARE_FLOAT(tx771); +DECLARE_FLOAT(tx772); +DECLARE_FLOAT(tx773); +DECLARE_FLOAT(tx774); +DECLARE_FLOAT(tx775); +DECLARE_FLOAT(tx776); +DECLARE_FLOAT(tx777); +DECLARE_FLOAT(tx778); +DECLARE_FLOAT(tx779); +DECLARE_FLOAT(tx78); +DECLARE_FLOAT(tx780); +DECLARE_FLOAT(tx781); +DECLARE_FLOAT(tx782); +DECLARE_FLOAT(tx783); +DECLARE_FLOAT(tx784); +DECLARE_FLOAT(tx785); +DECLARE_FLOAT(tx786); +DECLARE_FLOAT(tx787); +DECLARE_FLOAT(tx788); +DECLARE_FLOAT(tx789); +DECLARE_FLOAT(tx79); +DECLARE_FLOAT(tx790); +DECLARE_FLOAT(tx791); +DECLARE_FLOAT(tx792); +DECLARE_FLOAT(tx793); +DECLARE_FLOAT(tx794); +DECLARE_FLOAT(tx795); +DECLARE_FLOAT(tx796); +DECLARE_FLOAT(tx797); +DECLARE_FLOAT(tx798); +DECLARE_FLOAT(tx799); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx80); +DECLARE_FLOAT(tx800); +DECLARE_FLOAT(tx801); +DECLARE_FLOAT(tx802); +DECLARE_FLOAT(tx803); +DECLARE_FLOAT(tx804); +DECLARE_FLOAT(tx805); +DECLARE_FLOAT(tx806); +DECLARE_FLOAT(tx807); +DECLARE_FLOAT(tx808); +DECLARE_FLOAT(tx809); +DECLARE_FLOAT(tx81); +DECLARE_FLOAT(tx810); +DECLARE_FLOAT(tx811); +DECLARE_FLOAT(tx812); +DECLARE_FLOAT(tx813); +DECLARE_FLOAT(tx814); +DECLARE_FLOAT(tx815); +DECLARE_FLOAT(tx816); +DECLARE_FLOAT(tx817); +DECLARE_FLOAT(tx818); +DECLARE_FLOAT(tx819); +DECLARE_FLOAT(tx82); +DECLARE_FLOAT(tx820); +DECLARE_FLOAT(tx821); +DECLARE_FLOAT(tx822); +DECLARE_FLOAT(tx823); +DECLARE_FLOAT(tx824); +DECLARE_FLOAT(tx825); +DECLARE_FLOAT(tx826); +DECLARE_FLOAT(tx827); +DECLARE_FLOAT(tx828); +DECLARE_FLOAT(tx829); +DECLARE_FLOAT(tx83); +DECLARE_FLOAT(tx830); +DECLARE_FLOAT(tx831); +DECLARE_FLOAT(tx832); +DECLARE_FLOAT(tx833); +DECLARE_FLOAT(tx834); +DECLARE_FLOAT(tx835); +DECLARE_FLOAT(tx836); +DECLARE_FLOAT(tx837); +DECLARE_FLOAT(tx838); +DECLARE_FLOAT(tx839); +DECLARE_FLOAT(tx84); +DECLARE_FLOAT(tx840); +DECLARE_FLOAT(tx841); +DECLARE_FLOAT(tx842); +DECLARE_FLOAT(tx843); +DECLARE_FLOAT(tx844); +DECLARE_FLOAT(tx845); +DECLARE_FLOAT(tx846); +DECLARE_FLOAT(tx847); +DECLARE_FLOAT(tx848); +DECLARE_FLOAT(tx849); +DECLARE_FLOAT(tx85); +DECLARE_FLOAT(tx850); +DECLARE_FLOAT(tx851); +DECLARE_FLOAT(tx852); +DECLARE_FLOAT(tx853); +DECLARE_FLOAT(tx854); +DECLARE_FLOAT(tx855); +DECLARE_FLOAT(tx856); +DECLARE_FLOAT(tx857); +DECLARE_FLOAT(tx858); +DECLARE_FLOAT(tx859); +DECLARE_FLOAT(tx86); +DECLARE_FLOAT(tx860); +DECLARE_FLOAT(tx861); +DECLARE_FLOAT(tx862); +DECLARE_FLOAT(tx863); +DECLARE_FLOAT(tx864); +DECLARE_FLOAT(tx865); +DECLARE_FLOAT(tx866); +DECLARE_FLOAT(tx867); +DECLARE_FLOAT(tx868); +DECLARE_FLOAT(tx869); +DECLARE_FLOAT(tx87); +DECLARE_FLOAT(tx870); +DECLARE_FLOAT(tx871); +DECLARE_FLOAT(tx872); +DECLARE_FLOAT(tx873); +DECLARE_FLOAT(tx874); +DECLARE_FLOAT(tx875); +DECLARE_FLOAT(tx876); +DECLARE_FLOAT(tx877); +DECLARE_FLOAT(tx878); +DECLARE_FLOAT(tx879); +DECLARE_FLOAT(tx88); +DECLARE_FLOAT(tx880); +DECLARE_FLOAT(tx881); +DECLARE_FLOAT(tx882); +DECLARE_FLOAT(tx883); +DECLARE_FLOAT(tx884); +DECLARE_FLOAT(tx885); +DECLARE_FLOAT(tx886); +DECLARE_FLOAT(tx887); +DECLARE_FLOAT(tx888); +DECLARE_FLOAT(tx889); +DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx890); +DECLARE_FLOAT(tx891); +DECLARE_FLOAT(tx892); +DECLARE_FLOAT(tx893); +DECLARE_FLOAT(tx894); +DECLARE_FLOAT(tx895); +DECLARE_FLOAT(tx896); +DECLARE_FLOAT(tx897); +DECLARE_FLOAT(tx898); +DECLARE_FLOAT(tx899); +DECLARE_FLOAT(tx9); +DECLARE_FLOAT(tx90); +DECLARE_FLOAT(tx900); +DECLARE_FLOAT(tx901); +DECLARE_FLOAT(tx902); +DECLARE_FLOAT(tx903); +DECLARE_FLOAT(tx904); +DECLARE_FLOAT(tx905); +DECLARE_FLOAT(tx906); +DECLARE_FLOAT(tx907); +DECLARE_FLOAT(tx908); +DECLARE_FLOAT(tx909); +DECLARE_FLOAT(tx91); +DECLARE_FLOAT(tx910); +DECLARE_FLOAT(tx911); +DECLARE_FLOAT(tx912); +DECLARE_FLOAT(tx913); +DECLARE_FLOAT(tx914); +DECLARE_FLOAT(tx915); DECLARE_FLOAT(tx916); DECLARE_FLOAT(tx917); DECLARE_FLOAT(tx918); DECLARE_FLOAT(tx919); -DECLARE_FLOAT(tx920); -DECLARE_FLOAT(tx921); -DECLARE_FLOAT(tx922); -DECLARE_FLOAT(tx923); -DECLARE_FLOAT(tx924); -DECLARE_FLOAT(tx925); -DECLARE_FLOAT(tx926); -DECLARE_FLOAT(tx927); -DECLARE_FLOAT(tx928); -DECLARE_FLOAT(tx929); -DECLARE_FLOAT(tx930); -DECLARE_FLOAT(tx931); -DECLARE_FLOAT(tx932); -DECLARE_FLOAT(tx933); -DECLARE_FLOAT(tx934); -DECLARE_FLOAT(tx935); -DECLARE_FLOAT(tx936); -DECLARE_FLOAT(tx937); -DECLARE_FLOAT(tx938); -DECLARE_FLOAT(tx939); -DECLARE_FLOAT(tx940); -DECLARE_FLOAT(tx941); -DECLARE_FLOAT(tx942); -DECLARE_FLOAT(tx943); -DECLARE_FLOAT(tx944); -DECLARE_FLOAT(tx945); -DECLARE_FLOAT(tx946); -DECLARE_FLOAT(tx947); -DECLARE_FLOAT(tx948); -DECLARE_FLOAT(tx949); -DECLARE_FLOAT(tx950); -DECLARE_FLOAT(tx951); -DECLARE_FLOAT(tx952); -DECLARE_FLOAT(tx953); -DECLARE_FLOAT(tx954); -DECLARE_FLOAT(tx955); -DECLARE_FLOAT(tx956); -DECLARE_FLOAT(tx957); -DECLARE_FLOAT(tx958); -DECLARE_FLOAT(tx959); -DECLARE_FLOAT(tx960); -DECLARE_FLOAT(tx961); -DECLARE_FLOAT(tx962); -DECLARE_FLOAT(tx963); -DECLARE_FLOAT(tx964); -DECLARE_FLOAT(tx965); -DECLARE_FLOAT(tx966); -DECLARE_FLOAT(tx967); -DECLARE_FLOAT(tx968); -DECLARE_FLOAT(tx969); -DECLARE_FLOAT(tx970); -DECLARE_FLOAT(tx971); -DECLARE_FLOAT(tx972); -DECLARE_FLOAT(tx973); -DECLARE_FLOAT(tx974); -DECLARE_FLOAT(tx975); -DECLARE_FLOAT(tx976); -DECLARE_FLOAT(tx977); -DECLARE_FLOAT(tx978); -DECLARE_FLOAT(tx979); -DECLARE_FLOAT(tx980); -DECLARE_FLOAT(tx981); -DECLARE_FLOAT(tx982); -DECLARE_FLOAT(tx983); -DECLARE_FLOAT(tx984); -DECLARE_FLOAT(tx985); -DECLARE_FLOAT(tx986); -DECLARE_FLOAT(tx987); -DECLARE_FLOAT(tx988); -DECLARE_FLOAT(tx989); -DECLARE_FLOAT(tx990); -DECLARE_FLOAT(tx991); -DECLARE_FLOAT(tx992); -DECLARE_FLOAT(tx993); -DECLARE_FLOAT(tx994); -DECLARE_FLOAT(tx995); -DECLARE_FLOAT(tx996); -DECLARE_FLOAT(tx997); -DECLARE_FLOAT(tx998); -DECLARE_FLOAT(tx999); +DECLARE_FLOAT(tx92); +DECLARE_FLOAT(tx93); +DECLARE_FLOAT(tx94); +DECLARE_FLOAT(tx95); +DECLARE_FLOAT(tx96); +DECLARE_FLOAT(tx97); +DECLARE_FLOAT(tx98); +DECLARE_FLOAT(tx99); #endif diff --git a/include/cando/chem/energy_functions/_Nonbond_termCode.cc b/include/cando/chem/energy_functions/_Nonbond_termCode.cc index 57448da6..e2625cbe 100644 --- a/include/cando/chem/energy_functions/_Nonbond_termCode.cc +++ b/include/cando/chem/energy_functions/_Nonbond_termCode.cc @@ -1,207 +1,185 @@ // C-code - NONBOND_SET_PARAMETER(I1); - NONBOND_SET_PARAMETER(I2); NONBOND_SET_PARAMETER(dQ1Q2); NONBOND_SET_PARAMETER(dA); NONBOND_SET_PARAMETER(dC); + NONBOND_SET_PARAMETER(I1); + NONBOND_SET_PARAMETER(I2); + NONBOND_APPLY_ATOM_MASK(I1,I2); NONBOND_SET_POSITION(x1,I1,0); NONBOND_SET_POSITION(y1,I1,1); NONBOND_SET_POSITION(z1,I1,2); NONBOND_SET_POSITION(x2,I2,0); NONBOND_SET_POSITION(y2,I2,1); NONBOND_SET_POSITION(z2,I2,2); - tx81 = -x1; /* rule 12 */ - DeltaX = tx81 + x2; /* rule 13 */ - tx82 = -y1; /* rule 14 */ - DeltaY = tx82 + y2; /* rule 15 */ - tx83 = -z1; /* rule 16 */ - DeltaZ = tx83 + z2; /* rule 17 */ - tx84 = PBX(DeltaX); /* rule 18 */ - tx85 = PBY(DeltaY); /* rule 19 */ - tx86 = PBZ(DeltaZ); /* rule 20 */ - tx87 = power2(tx84); /* rule 21 */ - tx88 = power2(tx85); /* rule 22 */ - tx89 = power2(tx86); /* rule 23 */ - DistanceSquared = tx87 + tx88 + tx89; /* rule 24 */ + tx1 = -x1; /* rule 13 */ + DeltaX = tx1 + x2; /* rule 14 */ + tx2 = -y1; /* rule 15 */ + DeltaY = tx2 + y2; /* rule 16 */ + tx3 = -z1; /* rule 17 */ + DeltaZ = tx3 + z2; /* rule 18 */ + tx4 = PBX(DeltaX); /* rule 19 */ + tx5 = PBY(DeltaY); /* rule 20 */ + tx6 = PBZ(DeltaZ); /* rule 21 */ + tx7 = power2(tx4); /* rule 22 */ + tx8 = power2(tx5); /* rule 23 */ + tx9 = power2(tx6); /* rule 24 */ + DistanceSquared = tx7 + tx8 + tx9; /* rule 25 */ BAIL_OUT_IF_CUTOFF(DistanceSquared) - tx192 = reciprocal(DistanceSquared); /* rule 26 */ - tx171 = power2(tx192); /* rule 27 */ - tx172 = tx192; /* rule 28 */ - tx161 = tx171*tx172; /* rule 29 */ - tx90 = power2(tx161); /* rule 30 */ - tx162 = power2(tx172); /* rule 31 */ - tx163 = tx172; /* rule 32 */ - tx91 = tx162*tx163; /* rule 33 */ - tx92 = dA*tx90; /* rule 34 */ - tx93 = -(dC*tx91); /* rule 35 */ - Evdw = tx92 + tx93; /* rule 36 */ + tx93 = reciprocal(DistanceSquared); /* rule 27 */ + tx91 = power2(tx93); /* rule 28 */ + tx92 = tx93; /* rule 29 */ + tx81 = tx91*tx92; /* rule 30 */ + tx10 = power2(tx81); /* rule 31 */ + tx82 = power2(tx92); /* rule 32 */ + tx83 = tx92; /* rule 33 */ + tx11 = tx82*tx83; /* rule 34 */ + tx12 = dA*tx10; /* rule 35 */ + tx13 = -(dC*tx11); /* rule 36 */ + Evdw = tx12 + tx13; /* rule 37 */ NONBOND_EVDW_ENERGY_ACCUMULATE(Evdw); - tx164 = mysqrt(DistanceSquared); /* rule 38 */ - tx94 = reciprocal(tx164); /* rule 39 */ - Eeel = dQ1Q2*tx94; /* rule 40 */ + tx84 = mysqrt(DistanceSquared); /* rule 39 */ + tx14 = reciprocal(tx84); /* rule 40 */ + Eeel = dQ1Q2*tx14; /* rule 41 */ NONBOND_EEEL_ENERGY_ACCUMULATE(Eeel); - Energy = Eeel + Evdw; /* rule 42 */ + Energy = Eeel + Evdw; /* rule 43 */ NONBOND_ENERGY_ACCUMULATE(Energy); #ifdef NONBOND_CALC_FORCE //[ if ( calcForce ) { - tx165 = power2(tx171); /* rule 46 */ - tx95 = tx161*tx165; /* rule 47 */ - tx96 = power2(tx162); /* rule 48 */ - tx166 = DistanceSquared; /* rule 49 */ - tx167 = tx94; /* rule 50 */ - tx168 = reciprocal(tx166); /* rule 51 */ - tx97 = tx167*tx168; /* rule 52 */ - tzz177 = dA*tx95; /* rule 53 */ - tzz188 = 12.*tzz177; /* rule 54 */ - tx98 = tx84*tzz188; /* rule 55 */ - tzz176 = dC*tx96; /* rule 56 */ - tzz190 = -6.*tzz176; /* rule 57 */ - tx99 = tx84*tzz190; /* rule 58 */ - tzz187 = dQ1Q2*tx97; /* rule 59 */ - tx100 = tx84*tzz187; /* rule 60 */ - gx1 = tx100 + tx98 + tx99; /* rule 61 */ - fx1 = -gx1; /* rule 62 */ + tx85 = power2(tx91); /* rule 47 */ + tx15 = tx81*tx85; /* rule 48 */ + tx16 = power2(tx82); /* rule 49 */ + tx86 = DistanceSquared; /* rule 50 */ + tx87 = tx14; /* rule 51 */ + tx88 = reciprocal(tx86); /* rule 52 */ + tx17 = tx87*tx88; /* rule 53 */ + tx18 = 12.*dA*tx15*tx4; /* rule 54 */ + tx19 = -6.*dC*tx16*tx4; /* rule 55 */ + tx20 = dQ1Q2*tx17*tx4; /* rule 56 */ + gx1 = tx18 + tx19 + tx20; /* rule 57 */ + fx1 = -gx1; /* rule 58 */ NONBOND_FORCE_ACCUMULATE(I1, 0, fx1 ); - tx101 = tx85*tzz188; /* rule 64 */ - tx102 = tx85*tzz190; /* rule 65 */ - tx103 = tx85*tzz187; /* rule 66 */ - gy1 = tx101 + tx102 + tx103; /* rule 67 */ - fy1 = -gy1; /* rule 68 */ + tx21 = 12.*dA*tx15*tx5; /* rule 60 */ + tx22 = -6.*dC*tx16*tx5; /* rule 61 */ + tx23 = dQ1Q2*tx17*tx5; /* rule 62 */ + gy1 = tx21 + tx22 + tx23; /* rule 63 */ + fy1 = -gy1; /* rule 64 */ NONBOND_FORCE_ACCUMULATE(I1, 1, fy1 ); - tx104 = tx86*tzz188; /* rule 70 */ - tx105 = tx86*tzz190; /* rule 71 */ - tx106 = tx86*tzz187; /* rule 72 */ - gz1 = tx104 + tx105 + tx106; /* rule 73 */ - fz1 = -gz1; /* rule 74 */ + tx24 = 12.*dA*tx15*tx6; /* rule 66 */ + tx25 = -6.*dC*tx16*tx6; /* rule 67 */ + tx26 = dQ1Q2*tx17*tx6; /* rule 68 */ + gz1 = tx24 + tx25 + tx26; /* rule 69 */ + fz1 = -gz1; /* rule 70 */ NONBOND_FORCE_ACCUMULATE(I1, 2, fz1 ); - tx107 = -tx100; /* rule 76 */ - tzz191 = -12.*tzz177; /* rule 77 */ - tx108 = tx84*tzz191; /* rule 78 */ - tzz189 = 6.*tzz176; /* rule 79 */ - tx109 = tx84*tzz189; /* rule 80 */ - gx2 = tx107 + tx108 + tx109; /* rule 81 */ - fx2 = -gx2; /* rule 82 */ + tx27 = -tx20; /* rule 72 */ + tx28 = -12.*dA*tx15*tx4; /* rule 73 */ + tx29 = 6.*dC*tx16*tx4; /* rule 74 */ + gx2 = tx27 + tx28 + tx29; /* rule 75 */ + fx2 = -gx2; /* rule 76 */ NONBOND_FORCE_ACCUMULATE(I2, 0, fx2 ); - tx110 = -tx103; /* rule 84 */ - tx111 = tx85*tzz191; /* rule 85 */ - tx112 = tx85*tzz189; /* rule 86 */ - gy2 = tx110 + tx111 + tx112; /* rule 87 */ - fy2 = -gy2; /* rule 88 */ + tx30 = -tx23; /* rule 78 */ + tx31 = -12.*dA*tx15*tx5; /* rule 79 */ + tx32 = 6.*dC*tx16*tx5; /* rule 80 */ + gy2 = tx30 + tx31 + tx32; /* rule 81 */ + fy2 = -gy2; /* rule 82 */ NONBOND_FORCE_ACCUMULATE(I2, 1, fy2 ); - tx113 = -tx106; /* rule 90 */ - tx114 = tx86*tzz191; /* rule 91 */ - tx115 = tx86*tzz189; /* rule 92 */ - gz2 = tx113 + tx114 + tx115; /* rule 93 */ - fz2 = -gz2; /* rule 94 */ + tx33 = -tx26; /* rule 84 */ + tx34 = -12.*dA*tx15*tx6; /* rule 85 */ + tx35 = 6.*dC*tx16*tx6; /* rule 86 */ + gz2 = tx33 + tx34 + tx35; /* rule 87 */ + fz2 = -gz2; /* rule 88 */ NONBOND_FORCE_ACCUMULATE(I2, 2, fz2 ); #ifdef NONBOND_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx116 = power2(tx165); /* rule 98 */ - tx117 = tx161*tx162; /* rule 99 */ - tx169 = power2(tx166); /* rule 100 */ - tx170 = reciprocal(tx169); /* rule 101 */ - tx118 = tx167*tx170; /* rule 102 */ - tzz175 = dA*tx116; /* rule 103 */ - tzz181 = 168*tzz175; /* rule 104 */ - tx119 = tx87*tzz181; /* rule 105 */ - tzz174 = dC*tx117; /* rule 106 */ - tzz185 = -48*tzz174; /* rule 107 */ - tx120 = tx87*tzz185; /* rule 108 */ - tzz173 = dQ1Q2*tx118; /* rule 109 */ - tzz183 = 3*tzz173; /* rule 110 */ - tx121 = tx87*tzz183; /* rule 111 */ - tx122 = tzz191; /* rule 112 */ - tx123 = tzz189; /* rule 113 */ - tx124 = -tzz187; /* rule 114 */ - tzz195 = tx123 + tx124; /* rule 115 */ - tzz196 = tx122 + tzz195; /* rule 116 */ - dhx1x1 = tx119 + tx120 + tx121 + tzz196; /* rule 117 */ + tx36 = power2(tx85); /* rule 92 */ + tx37 = tx81*tx82; /* rule 93 */ + tx89 = power2(tx86); /* rule 94 */ + tx90 = reciprocal(tx89); /* rule 95 */ + tx38 = tx87*tx90; /* rule 96 */ + tx39 = -12.*dA*tx15; /* rule 97 */ + tx40 = 6.*dC*tx16; /* rule 98 */ + tx41 = -(dQ1Q2*tx17); /* rule 99 */ + tx42 = 168*dA*tx36*tx7; /* rule 100 */ + tx43 = -48*dC*tx37*tx7; /* rule 101 */ + tx44 = 3*dQ1Q2*tx38*tx7; /* rule 102 */ + dhx1x1 = tx39 + tx40 + tx41 + tx42 + tx43 + tx44; /* rule 103 */ NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx125 = tx88*tzz181; /* rule 119 */ - tx126 = tx88*tzz185; /* rule 120 */ - tx127 = tx88*tzz183; /* rule 121 */ - dhy1y1 = tx125 + tx126 + tx127 + tzz196; /* rule 122 */ + tx45 = 168*dA*tx36*tx8; /* rule 105 */ + tx46 = -48*dC*tx37*tx8; /* rule 106 */ + tx47 = 3*dQ1Q2*tx38*tx8; /* rule 107 */ + dhy1y1 = tx39 + tx40 + tx41 + tx45 + tx46 + tx47; /* rule 108 */ NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx128 = tx89*tzz181; /* rule 124 */ - tx129 = tx89*tzz185; /* rule 125 */ - tx130 = tx89*tzz183; /* rule 126 */ - dhz1z1 = tx128 + tx129 + tx130 + tzz196; /* rule 127 */ + tx48 = 168*dA*tx36*tx9; /* rule 110 */ + tx49 = -48*dC*tx37*tx9; /* rule 111 */ + tx50 = 3*dQ1Q2*tx38*tx9; /* rule 112 */ + dhz1z1 = tx39 + tx40 + tx41 + tx48 + tx49 + tx50; /* rule 113 */ NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - dhx2x2 = dhx1x1; /* rule 129 */ + dhx2x2 = dhx1x1; /* rule 115 */ NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - dhy2y2 = dhy1y1; /* rule 131 */ + dhy2y2 = dhy1y1; /* rule 117 */ NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - dhz2z2 = dhz1z1; /* rule 133 */ + dhz2z2 = dhz1z1; /* rule 119 */ NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); #ifdef NONBOND_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - tzz180 = tx84*tx85; /* rule 137 */ - tx131 = tzz180*tzz181; /* rule 138 */ - tx132 = tzz180*tzz185; /* rule 139 */ - tx133 = tzz180*tzz183; /* rule 140 */ - ohx1y1 = tx131 + tx132 + tx133; /* rule 141 */ + tx51 = 168*dA*tx36*tx4*tx5; /* rule 123 */ + tx52 = -48*dC*tx37*tx4*tx5; /* rule 124 */ + tx53 = 3*dQ1Q2*tx38*tx4*tx5; /* rule 125 */ + ohx1y1 = tx51 + tx52 + tx53; /* rule 126 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tzz179 = tx84*tx86; /* rule 143 */ - tx134 = tzz179*tzz181; /* rule 144 */ - tx135 = tzz179*tzz185; /* rule 145 */ - tx136 = tzz179*tzz183; /* rule 146 */ - ohx1z1 = tx134 + tx135 + tx136; /* rule 147 */ + tx54 = 168*dA*tx36*tx4*tx6; /* rule 128 */ + tx55 = -48*dC*tx37*tx4*tx6; /* rule 129 */ + tx56 = 3*dQ1Q2*tx38*tx4*tx6; /* rule 130 */ + ohx1z1 = tx54 + tx55 + tx56; /* rule 131 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tzz186 = -168*tzz175; /* rule 149 */ - tx137 = tx87*tzz186; /* rule 150 */ - tzz182 = 48*tzz174; /* rule 151 */ - tx138 = tx87*tzz182; /* rule 152 */ - tzz184 = -3*tzz173; /* rule 153 */ - tx139 = tx87*tzz184; /* rule 154 */ - tx140 = tzz188; /* rule 155 */ - tx141 = tzz190; /* rule 156 */ - tx142 = tzz187; /* rule 157 */ - tzz193 = tx141 + tx142; /* rule 158 */ - tzz194 = tx140 + tzz193; /* rule 159 */ - ohx1x2 = tx137 + tx138 + tx139 + tzz194; /* rule 160 */ + tx57 = 12.*dA*tx15; /* rule 133 */ + tx58 = -6.*dC*tx16; /* rule 134 */ + tx59 = dQ1Q2*tx17; /* rule 135 */ + tx60 = -168*dA*tx36*tx7; /* rule 136 */ + tx61 = 48*dC*tx37*tx7; /* rule 137 */ + tx62 = -3*dQ1Q2*tx38*tx7; /* rule 138 */ + ohx1x2 = tx57 + tx58 + tx59 + tx60 + tx61 + tx62; /* rule 139 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tx143 = tzz180*tzz186; /* rule 162 */ - tx144 = tzz180*tzz182; /* rule 163 */ - tx145 = tzz180*tzz184; /* rule 164 */ - ohx1y2 = tx143 + tx144 + tx145; /* rule 165 */ + tx63 = -168*dA*tx36*tx4*tx5; /* rule 141 */ + tx64 = 48*dC*tx37*tx4*tx5; /* rule 142 */ + tx65 = -3*dQ1Q2*tx38*tx4*tx5; /* rule 143 */ + ohx1y2 = tx63 + tx64 + tx65; /* rule 144 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - tx146 = tzz179*tzz186; /* rule 167 */ - tx147 = tzz179*tzz182; /* rule 168 */ - tx148 = tzz179*tzz184; /* rule 169 */ - ohx1z2 = tx146 + tx147 + tx148; /* rule 170 */ + tx66 = -168*dA*tx36*tx4*tx6; /* rule 146 */ + tx67 = 48*dC*tx37*tx4*tx6; /* rule 147 */ + tx68 = -3*dQ1Q2*tx38*tx4*tx6; /* rule 148 */ + ohx1z2 = tx66 + tx67 + tx68; /* rule 149 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - tzz178 = tx85*tx86; /* rule 172 */ - tx149 = tzz178*tzz181; /* rule 173 */ - tx150 = tzz178*tzz185; /* rule 174 */ - tx151 = tzz178*tzz183; /* rule 175 */ - ohy1z1 = tx149 + tx150 + tx151; /* rule 176 */ + tx69 = 168*dA*tx36*tx5*tx6; /* rule 151 */ + tx70 = -48*dC*tx37*tx5*tx6; /* rule 152 */ + tx71 = 3*dQ1Q2*tx38*tx5*tx6; /* rule 153 */ + ohy1z1 = tx69 + tx70 + tx71; /* rule 154 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - ohy1x2 = ohx1y2; /* rule 178 */ + ohy1x2 = ohx1y2; /* rule 156 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx152 = tx88*tzz186; /* rule 180 */ - tx153 = tx88*tzz182; /* rule 181 */ - tx154 = tx88*tzz184; /* rule 182 */ - ohy1y2 = tx152 + tx153 + tx154 + tzz194; /* rule 183 */ + tx72 = -168*dA*tx36*tx8; /* rule 158 */ + tx73 = 48*dC*tx37*tx8; /* rule 159 */ + tx74 = -3*dQ1Q2*tx38*tx8; /* rule 160 */ + ohy1y2 = tx57 + tx58 + tx59 + tx72 + tx73 + tx74; /* rule 161 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - tx155 = tzz178*tzz186; /* rule 185 */ - tx156 = tzz178*tzz182; /* rule 186 */ - tx157 = tzz178*tzz184; /* rule 187 */ - ohy1z2 = tx155 + tx156 + tx157; /* rule 188 */ + tx75 = -168*dA*tx36*tx5*tx6; /* rule 163 */ + tx76 = 48*dC*tx37*tx5*tx6; /* rule 164 */ + tx77 = -3*dQ1Q2*tx38*tx5*tx6; /* rule 165 */ + ohy1z2 = tx75 + tx76 + tx77; /* rule 166 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - ohz1x2 = ohx1z2; /* rule 190 */ + ohz1x2 = ohx1z2; /* rule 168 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - ohz1y2 = ohy1z2; /* rule 192 */ + ohz1y2 = ohy1z2; /* rule 170 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx158 = tx89*tzz186; /* rule 194 */ - tx159 = tx89*tzz182; /* rule 195 */ - tx160 = tx89*tzz184; /* rule 196 */ - ohz1z2 = tx158 + tx159 + tx160 + tzz194; /* rule 197 */ + tx78 = -168*dA*tx36*tx9; /* rule 172 */ + tx79 = 48*dC*tx37*tx9; /* rule 173 */ + tx80 = -3*dQ1Q2*tx38*tx9; /* rule 174 */ + ohz1z2 = tx57 + tx58 + tx59 + tx78 + tx79 + tx80; /* rule 175 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - ohx2y2 = ohx1y1; /* rule 199 */ + ohx2y2 = ohx1y1; /* rule 177 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - ohx2z2 = ohx1z1; /* rule 201 */ + ohx2z2 = ohx1z1; /* rule 179 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - ohy2z2 = ohy1z1; /* rule 203 */ + ohy2z2 = ohy1z1; /* rule 181 */ NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); } /*if calcOffDiagonalHessian */ #endif /* NONBOND_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -209,3 +187,4 @@ #endif /* NONBOND_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* NONBOND_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_Nonbond_termDeclares.cc b/include/cando/chem/energy_functions/_Nonbond_termDeclares.cc index 848a3984..d02b7a10 100644 --- a/include/cando/chem/energy_functions/_Nonbond_termDeclares.cc +++ b/include/cando/chem/energy_functions/_Nonbond_termDeclares.cc @@ -41,80 +41,85 @@ DECLARE_FLOAT(ohy2z2); DECLARE_FLOAT(ohz1x2); DECLARE_FLOAT(ohz1y2); DECLARE_FLOAT(ohz1z2); -DECLARE_FLOAT(tx100); -DECLARE_FLOAT(tx101); -DECLARE_FLOAT(tx102); -DECLARE_FLOAT(tx103); -DECLARE_FLOAT(tx104); -DECLARE_FLOAT(tx105); -DECLARE_FLOAT(tx106); -DECLARE_FLOAT(tx107); -DECLARE_FLOAT(tx108); -DECLARE_FLOAT(tx109); -DECLARE_FLOAT(tx110); -DECLARE_FLOAT(tx111); -DECLARE_FLOAT(tx112); -DECLARE_FLOAT(tx113); -DECLARE_FLOAT(tx114); -DECLARE_FLOAT(tx115); -DECLARE_FLOAT(tx116); -DECLARE_FLOAT(tx117); -DECLARE_FLOAT(tx118); -DECLARE_FLOAT(tx119); -DECLARE_FLOAT(tx120); -DECLARE_FLOAT(tx121); -DECLARE_FLOAT(tx122); -DECLARE_FLOAT(tx123); -DECLARE_FLOAT(tx124); -DECLARE_FLOAT(tx125); -DECLARE_FLOAT(tx126); -DECLARE_FLOAT(tx127); -DECLARE_FLOAT(tx128); -DECLARE_FLOAT(tx129); -DECLARE_FLOAT(tx130); -DECLARE_FLOAT(tx131); -DECLARE_FLOAT(tx132); -DECLARE_FLOAT(tx133); -DECLARE_FLOAT(tx134); -DECLARE_FLOAT(tx135); -DECLARE_FLOAT(tx136); -DECLARE_FLOAT(tx137); -DECLARE_FLOAT(tx138); -DECLARE_FLOAT(tx139); -DECLARE_FLOAT(tx140); -DECLARE_FLOAT(tx141); -DECLARE_FLOAT(tx142); -DECLARE_FLOAT(tx143); -DECLARE_FLOAT(tx144); -DECLARE_FLOAT(tx145); -DECLARE_FLOAT(tx146); -DECLARE_FLOAT(tx147); -DECLARE_FLOAT(tx148); -DECLARE_FLOAT(tx149); -DECLARE_FLOAT(tx150); -DECLARE_FLOAT(tx151); -DECLARE_FLOAT(tx152); -DECLARE_FLOAT(tx153); -DECLARE_FLOAT(tx154); -DECLARE_FLOAT(tx155); -DECLARE_FLOAT(tx156); -DECLARE_FLOAT(tx157); -DECLARE_FLOAT(tx158); -DECLARE_FLOAT(tx159); -DECLARE_FLOAT(tx160); -DECLARE_FLOAT(tx161); -DECLARE_FLOAT(tx162); -DECLARE_FLOAT(tx163); -DECLARE_FLOAT(tx164); -DECLARE_FLOAT(tx165); -DECLARE_FLOAT(tx166); -DECLARE_FLOAT(tx167); -DECLARE_FLOAT(tx168); -DECLARE_FLOAT(tx169); -DECLARE_FLOAT(tx170); -DECLARE_FLOAT(tx171); -DECLARE_FLOAT(tx172); -DECLARE_FLOAT(tx192); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx45); +DECLARE_FLOAT(tx46); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx51); +DECLARE_FLOAT(tx52); +DECLARE_FLOAT(tx53); +DECLARE_FLOAT(tx54); +DECLARE_FLOAT(tx55); +DECLARE_FLOAT(tx56); +DECLARE_FLOAT(tx57); +DECLARE_FLOAT(tx58); +DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx60); +DECLARE_FLOAT(tx61); +DECLARE_FLOAT(tx62); +DECLARE_FLOAT(tx63); +DECLARE_FLOAT(tx64); +DECLARE_FLOAT(tx65); +DECLARE_FLOAT(tx66); +DECLARE_FLOAT(tx67); +DECLARE_FLOAT(tx68); +DECLARE_FLOAT(tx69); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx70); +DECLARE_FLOAT(tx71); +DECLARE_FLOAT(tx72); +DECLARE_FLOAT(tx73); +DECLARE_FLOAT(tx74); +DECLARE_FLOAT(tx75); +DECLARE_FLOAT(tx76); +DECLARE_FLOAT(tx77); +DECLARE_FLOAT(tx78); +DECLARE_FLOAT(tx79); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx80); DECLARE_FLOAT(tx81); DECLARE_FLOAT(tx82); DECLARE_FLOAT(tx83); @@ -124,39 +129,11 @@ DECLARE_FLOAT(tx86); DECLARE_FLOAT(tx87); DECLARE_FLOAT(tx88); DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx9); DECLARE_FLOAT(tx90); DECLARE_FLOAT(tx91); DECLARE_FLOAT(tx92); DECLARE_FLOAT(tx93); -DECLARE_FLOAT(tx94); -DECLARE_FLOAT(tx95); -DECLARE_FLOAT(tx96); -DECLARE_FLOAT(tx97); -DECLARE_FLOAT(tx98); -DECLARE_FLOAT(tx99); -DECLARE_FLOAT(tzz173); -DECLARE_FLOAT(tzz174); -DECLARE_FLOAT(tzz175); -DECLARE_FLOAT(tzz176); -DECLARE_FLOAT(tzz177); -DECLARE_FLOAT(tzz178); -DECLARE_FLOAT(tzz179); -DECLARE_FLOAT(tzz180); -DECLARE_FLOAT(tzz181); -DECLARE_FLOAT(tzz182); -DECLARE_FLOAT(tzz183); -DECLARE_FLOAT(tzz184); -DECLARE_FLOAT(tzz185); -DECLARE_FLOAT(tzz186); -DECLARE_FLOAT(tzz187); -DECLARE_FLOAT(tzz188); -DECLARE_FLOAT(tzz189); -DECLARE_FLOAT(tzz190); -DECLARE_FLOAT(tzz191); -DECLARE_FLOAT(tzz193); -DECLARE_FLOAT(tzz194); -DECLARE_FLOAT(tzz195); -DECLARE_FLOAT(tzz196); #endif diff --git a/include/cando/chem/energy_functions/_Oozp_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_Oozp_debugFiniteDifference.cc index c65cae69..dddca5aa 100644 --- a/include/cando/chem/energy_functions/_Oozp_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_Oozp_debugFiniteDifference.cc @@ -1,58 +1,58 @@ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_Oozp, delta2*2.0, -(-delta2 + x1, y1, z1, kb, za), -(delta2 + x1, y1, z1, kb, za), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, kb, za), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, kb, za), fx1, index); TEST_FORCE( _evaluateEnergyOnly_Oozp, delta2*2.0, -(x1, -delta2 + y1, z1, kb, za), -(x1, delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, kb, za), fy1, index); TEST_FORCE( _evaluateEnergyOnly_Oozp, delta2*2.0, -(x1, y1, -delta2 + z1, kb, za), -(x1, y1, delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, kb, za), fz1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Oozp, delta2*2.0, -(-delta2 + x1, y1, z1, kb, za), -(x1, y1, z1, kb, za), -(delta2 + x1, y1, z1, kb, za), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, kb, za), +(ENERGY_FUNCTION, x1, y1, z1, kb, za), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, kb, za), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Oozp, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, kb, za), -(delta2 + x1, -delta2 + y1, z1, kb, za), -(-delta2 + x1, delta2 + y1, z1, kb, za), -(delta2 + x1, delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, kb, za), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Oozp, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, kb, za), -(delta2 + x1, y1, -delta2 + z1, kb, za), -(-delta2 + x1, y1, delta2 + z1, kb, za), -(delta2 + x1, y1, delta2 + z1, kb, za), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, kb, za), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, kb, za), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, kb, za), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, kb, za), ohx1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Oozp, delta2*2.0, -(x1, -delta2 + y1, z1, kb, za), -(x1, y1, z1, kb, za), -(x1, delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, kb, za), +(ENERGY_FUNCTION, x1, y1, z1, kb, za), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, kb, za), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Oozp, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, kb, za), -(x1, delta2 + y1, -delta2 + z1, kb, za), -(x1, -delta2 + y1, delta2 + z1, kb, za), -(x1, delta2 + y1, delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, kb, za), ohy1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Oozp, delta2*2.0, -(x1, y1, -delta2 + z1, kb, za), -(x1, y1, z1, kb, za), -(x1, y1, delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, kb, za), +(ENERGY_FUNCTION, x1, y1, z1, kb, za), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, kb, za), dhz1z1, index); diff --git a/include/cando/chem/energy_functions/_Oozp_math.m b/include/cando/chem/energy_functions/_Oozp_math.m index c56353a0..c6c45a8d 100644 --- a/include/cando/chem/energy_functions/_Oozp_math.m +++ b/include/cando/chem/energy_functions/_Oozp_math.m @@ -4,15 +4,16 @@ DerivativeVariables -> {x1, y1, z1}, Rules -> {CCode["OOZP_SET_PARAMETER(kb);"], CCode["OOZP_SET_PARAMETER(za);"], CCode["OOZP_SET_PARAMETER(I1);"], - CCode["OOZP_SET_PARAMETER(I2);"], CCode["OOZP_SET_POSITION(x1,I1,0);"], + CCode["OOZP_SET_PARAMETER(I2);"], CCode["OOZP_APPLY_ATOM_MASK(I1,I2);"], + CCode["OOZP_SET_POSITION(x1,I1,0);"], CCode["OOZP_SET_POSITION(y1,I1,1);"], - CCode["OOZP_SET_POSITION(z1,I1,2);"], -za -> tx5, tx5 + z1 -> tx6, - power2[tx6] -> tx7, kb*tx7 -> Energy, + CCode["OOZP_SET_POSITION(z1,I1,2);"], -za -> tx1, tx1 + z1 -> tx2, + power2[tx2] -> tx3, kb*tx3 -> Energy, CCode["OOZP_ENERGY_ACCUMULATE(Energy);"], CCode["#ifdef OOZP_CALC_FORCE //["], CCode["if ( calcForce ) {"], 0 -> gx1, -gx1 -> fx1, CCode["OOZP_FORCE_ACCUMULATE(I1, 0, fx1 );"], gx1 -> gy1, -gy1 -> fy1, CCode["OOZP_FORCE_ACCUMULATE(I1, 1, fy1 );"], - tx6 -> tx8, 2.*kb*tx8 -> gz1, -gz1 -> fz1, + tx2 -> tx4, 2.*kb*tx4 -> gz1, -gz1 -> fz1, CCode["OOZP_FORCE_ACCUMULATE(I1, 2, fz1 );"], CCode["#ifdef OOZP_CALC_DIAGONAL_HESSIAN //["], CCode["if ( calcDiagonalHessian ) {"], gy1 -> dhx1x1, @@ -32,36 +33,38 @@ CCode["#endif /* OOZP_CALC_OFF_DIAGONAL_HESSIAN ]*/"], CCode["} /*calcDiagonalHessian */"], CCode["#endif /* OOZP_CALC_DIAGONAL_HESSIAN ]*/"], - CCode["} /*calcForce */"], CCode["#endif /* OOZP_CALC_FORCE ]*/"]}, - HessianStructure -> {{5, 8, 9}, {8, 6, 10}, {9, 10, 7}}, - CCode -> "NOT USED", MathCode -> "Block[{dhx1x1,dhy1y1,dhz1z1,Energy,fx1,fy1\ -,fz1,gx1,gy1,gz1,ohx1y1,ohx1z1,ohy1z1,OozpDeviation,tx5,tx6,tx7,tx8,xxxDummy}\ -,\n\t(*OOZP_SET_PARAMETER(kb);*)\n\t(*OOZP_SET_PARAMETER(za);*)\n\t(*OOZP_SET\ -_PARAMETER(I1);*)\n\t(*OOZP_SET_PARAMETER(I2);*)\n\t(*OOZP_SET_POSITION(x1,I1\ -,0);*)\n\t(*OOZP_SET_POSITION(y1,I1,1);*)\n\t(*OOZP_SET_POSITION(z1,I1,2);*)\ -\n\ttx5=-za; (*Rule 8*)\n\ttx6=tx5 + z1; (*Rule 9*)\n\ttx7= mathPower2[tx6]; \ -(*Rule 10*)\n\tEnergy=kb tx7; (*Rule \ -11*)\n\t(*OOZP_ENERGY_ACCUMULATE(Energy);*)\n\t(*#ifdef OOZP_CALC_FORCE \ -//[*)\n\t(*if ( calcForce ) {*)\n\tgx1=0; (*Rule 15*)\n\tfx1=-gx1; (*Rule \ -16*)\n\t(*OOZP_FORCE_ACCUMULATE(I1, 0, fx1 );*)\n\tgy1=gx1; (*Rule \ -18*)\n\tfy1=-gy1; (*Rule 19*)\n\t(*OOZP_FORCE_ACCUMULATE(I1, 1, fy1 \ -);*)\n\ttx8=tx6; (*Rule 21*)\n\tgz1=2. kb tx8; (*Rule 22*)\n\tfz1=-gz1; \ -(*Rule 23*)\n\t(*OOZP_FORCE_ACCUMULATE(I1, 2, fz1 );*)\n\t(*#ifdef \ + CCode["} /*calcForce */"], CCode["#endif /* OOZP_CALC_FORCE ]*/"], + CCode["SKIP_term: (void)0;"]}, HessianStructure -> + {{5, 8, 9}, {8, 6, 10}, {9, 10, 7}}, CCode -> "NOT USED", + MathCode -> "Block[{dhx1x1,dhy1y1,dhz1z1,Energy,fx1,fy1,fz1,gx1,gy1,gz1,ohx1\ +y1,ohx1z1,ohy1z1,OozpDeviation,tx1,tx2,tx3,tx4,xxxDummy},\n\t(*OOZP_SET_PARAM\ +ETER(kb);*)\n\t(*OOZP_SET_PARAMETER(za);*)\n\t(*OOZP_SET_PARAMETER(I1);*)\n\t\ +(*OOZP_SET_PARAMETER(I2);*)\n\t(*OOZP_APPLY_ATOM_MASK(I1,I2);*)\n\t(*OOZP_SET\ +_POSITION(x1,I1,0);*)\n\t(*OOZP_SET_POSITION(y1,I1,1);*)\n\t(*OOZP_SET_POSITI\ +ON(z1,I1,2);*)\n\ttx1=-za; (*Rule 9*)\n\ttx2=tx1 + z1; (*Rule 10*)\n\ttx3= \ +mathPower2[tx2]; (*Rule 11*)\n\tEnergy=kb tx3; (*Rule \ +12*)\n\t(*OOZP_ENERGY_ACCUMULATE(Energy);*)\n\t(*#ifdef OOZP_CALC_FORCE \ +//[*)\n\t(*if ( calcForce ) {*)\n\tgx1=0; (*Rule 16*)\n\tfx1=-gx1; (*Rule \ +17*)\n\t(*OOZP_FORCE_ACCUMULATE(I1, 0, fx1 );*)\n\tgy1=gx1; (*Rule \ +19*)\n\tfy1=-gy1; (*Rule 20*)\n\t(*OOZP_FORCE_ACCUMULATE(I1, 1, fy1 \ +);*)\n\ttx4=tx2; (*Rule 22*)\n\tgz1=2. kb tx4; (*Rule 23*)\n\tfz1=-gz1; \ +(*Rule 24*)\n\t(*OOZP_FORCE_ACCUMULATE(I1, 2, fz1 );*)\n\t(*#ifdef \ OOZP_CALC_DIAGONAL_HESSIAN //[*)\n\t(*if ( calcDiagonalHessian ) \ -{*)\n\tdhx1x1=gy1; (*Rule 27*)\n\t(*OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, \ +{*)\n\tdhx1x1=gy1; (*Rule 28*)\n\t(*OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, \ I1, 0, dhx1x1);*)\n\tdhy1y1=dhx1x1; (*Rule \ -29*)\n\t(*OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, \ +30*)\n\t(*OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, \ dhy1y1);*)\n\tdhz1z1=2. kb; (*Rule \ -31*)\n\t(*OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ +32*)\n\t(*OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ dhz1z1);*)\n\t(*#ifdef OOZP_CALC_OFF_DIAGONAL_HESSIAN //[*)\n\t(*if ( \ calcOffDiagonalHessian ) {*)\n\tohx1y1=dhy1y1; (*Rule \ -35*)\n\t(*OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, \ +36*)\n\t(*OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, \ ohx1y1);*)\n\tohx1z1=ohx1y1; (*Rule \ -37*)\n\t(*OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, \ +38*)\n\t(*OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, \ ohx1z1);*)\n\tohy1z1=ohx1z1; (*Rule \ -39*)\n\t(*OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, \ +40*)\n\t(*OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, \ ohy1z1);*)\n\t(*} /*if calcOffDiagonalHessian */ *)\n\t(*#endif /* \ OOZP_CALC_OFF_DIAGONAL_HESSIAN ]*/*)\n\t(*} /*calcDiagonalHessian \ */*)\n\t(*#endif /* OOZP_CALC_DIAGONAL_HESSIAN ]*/*)\n\t(*} /*calcForce \ -*/*)\n\t(*#endif /* OOZP_CALC_FORCE ]*/*)\n{Energy, fx1, fy1, fz1, dhx1x1, \ -dhy1y1, dhz1z1, ohx1y1, ohx1z1, ohy1z1, OozpDeviation}]\n"} +*/*)\n\t(*#endif /* OOZP_CALC_FORCE ]*/*)\n\t(*SKIP_term: \ +(void)0;*)\n{Energy, fx1, fy1, fz1, dhx1x1, dhy1y1, dhz1z1, ohx1y1, ohx1z1, \ +ohy1z1, OozpDeviation}]\n"} diff --git a/include/cando/chem/energy_functions/_Oozp_termCode.cc b/include/cando/chem/energy_functions/_Oozp_termCode.cc index 1dedffa7..434ce1ac 100644 --- a/include/cando/chem/energy_functions/_Oozp_termCode.cc +++ b/include/cando/chem/energy_functions/_Oozp_termCode.cc @@ -2,41 +2,43 @@ OOZP_SET_PARAMETER(kb); OOZP_SET_PARAMETER(za); OOZP_SET_PARAMETER(I1); + OOZP_SET_PARAMETER(I2); + OOZP_APPLY_ATOM_MASK(I1,I2); OOZP_SET_POSITION(x1,I1,0); OOZP_SET_POSITION(y1,I1,1); OOZP_SET_POSITION(z1,I1,2); - tx5 = -za; /* rule 8 */ - tx6 = tx5 + z1; /* rule 9 */ - tx7 = power2(tx6); /* rule 10 */ - Energy = kb*tx7; /* rule 11 */ + tx1 = -za; /* rule 9 */ + tx2 = tx1 + z1; /* rule 10 */ + tx3 = power2(tx2); /* rule 11 */ + Energy = kb*tx3; /* rule 12 */ OOZP_ENERGY_ACCUMULATE(Energy); #ifdef OOZP_CALC_FORCE //[ if ( calcForce ) { - gx1 = 0; /* rule 15 */ - fx1 = -gx1; /* rule 16 */ + gx1 = 0; /* rule 16 */ + fx1 = -gx1; /* rule 17 */ OOZP_FORCE_ACCUMULATE(I1, 0, fx1 ); - gy1 = gx1; /* rule 18 */ - fy1 = -gy1; /* rule 19 */ + gy1 = gx1; /* rule 19 */ + fy1 = -gy1; /* rule 20 */ OOZP_FORCE_ACCUMULATE(I1, 1, fy1 ); - tx8 = tx6; /* rule 21 */ - gz1 = 2.*kb*tx8; /* rule 22 */ - fz1 = -gz1; /* rule 23 */ + tx4 = tx2; /* rule 22 */ + gz1 = 2.*kb*tx4; /* rule 23 */ + fz1 = -gz1; /* rule 24 */ OOZP_FORCE_ACCUMULATE(I1, 2, fz1 ); #ifdef OOZP_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - dhx1x1 = gy1; /* rule 27 */ + dhx1x1 = gy1; /* rule 28 */ OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - dhy1y1 = dhx1x1; /* rule 29 */ + dhy1y1 = dhx1x1; /* rule 30 */ OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - dhz1z1 = 2.*kb; /* rule 31 */ + dhz1z1 = 2.*kb; /* rule 32 */ OOZP_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); #ifdef OOZP_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - ohx1y1 = dhy1y1; /* rule 35 */ + ohx1y1 = dhy1y1; /* rule 36 */ OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - ohx1z1 = ohx1y1; /* rule 37 */ + ohx1z1 = ohx1y1; /* rule 38 */ OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - ohy1z1 = ohx1z1; /* rule 39 */ + ohy1z1 = ohx1z1; /* rule 40 */ OOZP_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); } /*if calcOffDiagonalHessian */ #endif /* OOZP_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -44,3 +46,4 @@ #endif /* OOZP_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* OOZP_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_Oozp_termDeclares.cc b/include/cando/chem/energy_functions/_Oozp_termDeclares.cc index 8e544395..6a4d06e0 100644 --- a/include/cando/chem/energy_functions/_Oozp_termDeclares.cc +++ b/include/cando/chem/energy_functions/_Oozp_termDeclares.cc @@ -14,10 +14,10 @@ DECLARE_FLOAT(ohx1y1); DECLARE_FLOAT(ohx1z1); DECLARE_FLOAT(ohy1z1); DECLARE_FLOAT(OozpDeviation); -DECLARE_FLOAT(tx5); -DECLARE_FLOAT(tx6); -DECLARE_FLOAT(tx7); -DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx4); #endif diff --git a/include/cando/chem/energy_functions/_PointToLineRestraint_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_PointToLineRestraint_debugFiniteDifference.cc index d22db145..b08b83f8 100644 --- a/include/cando/chem/energy_functions/_PointToLineRestraint_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_PointToLineRestraint_debugFiniteDifference.cc @@ -1,58 +1,58 @@ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), fx1, index); TEST_FORCE( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), fy1, index); TEST_FORCE( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), fz1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(-delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(delta2 + x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(-delta2 + x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(delta2 + x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(delta2 + x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(-delta2 + x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(delta2 + x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), ohx1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, xa, ya, za, xb, yb, zb, ka, ra), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, delta2 + y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, -delta2 + y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, delta2 + y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), ohy1z1, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_PointToLineRestraint, delta2*2.0, -(x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), -(x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, z1, xa, ya, za, xb, yb, zb, ka, ra), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, xa, ya, za, xb, yb, zb, ka, ra), dhz1z1, index); diff --git a/include/cando/chem/energy_functions/_PointToLineRestraint_math.m b/include/cando/chem/energy_functions/_PointToLineRestraint_math.m index 12eb48ae..a49b74df 100644 --- a/include/cando/chem/energy_functions/_PointToLineRestraint_math.m +++ b/include/cando/chem/energy_functions/_PointToLineRestraint_math.m @@ -12,190 +12,175 @@ CCode["POINT_TO_LINE_RESTRAINT_SET_PARAMETER(yb);"], CCode["POINT_TO_LINE_RESTRAINT_SET_PARAMETER(zb);"], CCode["POINT_TO_LINE_RESTRAINT_SET_PARAMETER(I1);"], + CCode["POINT_TO_LINE_RESTRAINT_APPLY_ATOM_MASK(I1);"], CCode["POINT_TO_LINE_RESTRAINT_SET_POSITION(x1,I1,0);"], CCode["POINT_TO_LINE_RESTRAINT_SET_POSITION(y1,I1,1);"], - CCode["POINT_TO_LINE_RESTRAINT_SET_POSITION(z1,I1,2);"], -xa -> tx100, - tx100*y1 -> tx101, xb*y1 -> tx102, -ya -> tx103, x1*ya -> tx104, - tx103*xb -> tx105, -(x1*yb) -> tx106, xa*yb -> tx107, xa*z1 -> tx108, - -(xb*z1) -> tx109, tx103*z1 -> tx110, yb*z1 -> tx111, -za -> tx112, - tx112*x1 -> tx113, xb*za -> tx114, y1*za -> tx115, tx112*yb -> tx116, - x1*zb -> tx117, tx100*zb -> tx118, -(y1*zb) -> tx119, ya*zb -> tx120, - tx113 -> tx121, tx105 -> tx122, tx101 -> tx123, tx116 -> tx124, - tx110 -> tx125, tx118 -> tx126, tx102 + tx104 + tx106 + tx107 + tx122 + - tx123 -> tx127, tx111 + tx115 + tx119 + tx120 + tx124 + tx125 -> tx128, - tx108 + tx109 + tx114 + tx117 + tx121 + tx126 -> tx129, - tx100 + xb -> tx130, tx103 + yb -> tx131, tx112 + zb -> tx132, - power2[tx127] -> tx133, power2[tx128] -> tx134, power2[tx129] -> tx135, - power2[tx130] -> tx136, power2[tx131] -> tx137, power2[tx132] -> tx138, - tx133 + tx134 + tx135 -> tx139, tx136 + tx137 + tx138 -> tx140, - mysqrt[tx139] -> tx141, mysqrt[tx140] -> tx199, - reciprocal[tx199] -> tx142, -ra -> tx143, tx141*tx142 -> tx144, - tx143 + tx144 -> tx145, power2[tx145] -> tx146, ka*tx146 -> Energy, + CCode["POINT_TO_LINE_RESTRAINT_SET_POSITION(z1,I1,2);"], -xa -> tx1, + tx1*y1 -> tx2, xb*y1 -> tx3, -ya -> tx4, x1*ya -> tx5, tx4*xb -> tx6, + -(x1*yb) -> tx7, xa*yb -> tx8, xa*z1 -> tx9, -(xb*z1) -> tx10, + tx4*z1 -> tx11, yb*z1 -> tx12, -za -> tx13, tx13*x1 -> tx14, + xb*za -> tx15, y1*za -> tx16, tx13*yb -> tx17, x1*zb -> tx18, + tx1*zb -> tx19, -(y1*zb) -> tx20, ya*zb -> tx21, tx14 -> tx22, + tx6 -> tx23, tx2 -> tx24, tx17 -> tx25, tx11 -> tx26, tx19 -> tx27, + tx12 + tx16 + tx20 + tx21 + tx25 + tx26 -> tx28, + tx23 + tx24 + tx3 + tx5 + tx7 + tx8 -> tx29, + tx10 + tx15 + tx18 + tx22 + tx27 + tx9 -> tx30, tx1 + xb -> tx31, + tx4 + yb -> tx32, tx13 + zb -> tx33, power2[tx28] -> tx34, + power2[tx29] -> tx35, power2[tx30] -> tx36, power2[tx31] -> tx37, + power2[tx32] -> tx38, power2[tx33] -> tx39, tx34 + tx35 + tx36 -> tx40, + tx37 + tx38 + tx39 -> tx41, mysqrt[tx40] -> tx42, mysqrt[tx41] -> tx100, + reciprocal[tx100] -> tx43, -ra -> tx44, tx42*tx43 -> tx45, + tx44 + tx45 -> tx46, power2[tx46] -> tx47, ka*tx47 -> Energy, CCode["POINT_TO_LINE_RESTRAINT_ENERGY_ACCUMULATE(Energy);"], CCode["#ifdef POINT_TO_LINE_RESTRAINT_CALC_FORCE //["], - CCode["if ( calcForce ) {"], -yb -> tx147, tx147 + ya -> tx148, - 2.*tx129 -> tzz216, tx132*tzz216 -> tx149, 2.*tx127 -> tzz218, - tx148*tzz218 -> tx150, reciprocal[tx141] -> tx151, tx149 + tx150 -> tx152, - tx142*tx145 -> tzz203, ka*tzz203 -> tzz204, tx151*tzz204 -> tzz211, - tx152*tzz211 -> gx1, -gx1 -> fx1, + CCode["if ( calcForce ) {"], -yb -> tx48, tx48 + ya -> tx49, + 2.*tx30*tx33 -> tx50, 2.*tx29*tx49 -> tx51, reciprocal[tx42] -> tx52, + tx50 + tx51 -> tx53, ka*tx43*tx46*tx52*tx53 -> gx1, -gx1 -> fx1, CCode["POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 );"], - -zb -> tx153, tx153 + za -> tx154, tx130*tzz218 -> tx155, - 2.*tx128 -> tzz217, tx154*tzz217 -> tx156, tx155 + tx156 -> tx157, - tx157*tzz211 -> gy1, -gy1 -> fy1, + -zb -> tx54, tx54 + za -> tx55, 2.*tx29*tx31 -> tx56, + 2.*tx28*tx55 -> tx57, tx56 + tx57 -> tx58, ka*tx43*tx46*tx52*tx58 -> gy1, + -gy1 -> fy1, CCode["POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 );"], - -xb -> tx158, tx158 + xa -> tx159, tx131*tzz217 -> tx160, - tx159*tzz216 -> tx161, tx160 + tx161 -> tx162, tx162*tzz211 -> gz1, + -xb -> tx59, tx59 + xa -> tx60, 2.*tx28*tx32 -> tx61, + 2.*tx30*tx60 -> tx62, tx61 + tx62 -> tx63, ka*tx43*tx46*tx52*tx63 -> gz1, -gz1 -> fz1, CCode["POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 );"], CCode["#ifdef POINT_TO_LINE_RESTRAINT_CALC_DIAGONAL_HESSIAN //["], - CCode["if ( calcDiagonalHessian ) {"], power2[tx148] -> tx163, - 2.*tx138 -> tx164, 2.*tx163 -> tx165, tx139 -> tx200, tx151 -> tx201, - reciprocal[tx200] -> tx202, tx201*tx202 -> tx166, tx202 -> tx167, - reciprocal[tx140] -> tx168, power2[tx152] -> tx169, - tx164 + tx165 -> tx170, tx166*tzz204 -> tzz207, -0.5*tzz207 -> tzz210, - tx169*tzz210 -> tx171, tx167*tx168 -> tzz206, ka*tzz206 -> tzz208, - 0.5*tzz208 -> tzz209, tx169*tzz209 -> tx172, tx201*tzz204 -> tzz205, - tx170*tzz205 -> tx173, tx171 + tx172 + tx173 -> dhx1x1, - CCode["POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, \ -dhx1x1);"], power2[tx154] -> tx174, 2.*tx136 -> tx175, 2.*tx174 -> tx176, - power2[tx157] -> tx177, tx175 + tx176 -> tx178, tx177*tzz210 -> tx179, - tx177*tzz209 -> tx180, tx178*tzz205 -> tx181, - tx179 + tx180 + tx181 -> dhy1y1, CCode["POINT_TO_LINE_RESTRAINT_DIAGONAL_H\ -ESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1);"], power2[tx159] -> tx182, - 2.*tx137 -> tx183, 2.*tx182 -> tx184, power2[tx162] -> tx185, - tx183 + tx184 -> tx186, tx185*tzz210 -> tx187, tx185*tzz209 -> tx188, - tx186*tzz205 -> tx189, tx187 + tx188 + tx189 -> dhz1z1, - CCode["POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ -dhz1z1);"], + CCode["if ( calcDiagonalHessian ) {"], power2[tx49] -> tx64, + 2.*tx39 -> tx65, 2.*tx64 -> tx66, tx40 -> tx101, + reciprocal[tx101] -> tx102, tx52 -> tx103, tx102*tx103 -> tx67, + tx102 -> tx68, reciprocal[tx41] -> tx69, power2[tx53] -> tx70, + tx65 + tx66 -> tx71, -0.5*ka*tx43*tx46*tx67*tx70 -> tx72, + 0.5*ka*tx68*tx69*tx70 -> tx73, ka*tx103*tx43*tx46*tx71 -> tx74, + tx72 + tx73 + tx74 -> dhx1x1, CCode["POINT_TO_LINE_RESTRAINT_DIAGONAL_HESS\ +IAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1);"], power2[tx55] -> tx75, + 2.*tx37 -> tx76, 2.*tx75 -> tx77, power2[tx58] -> tx78, + tx76 + tx77 -> tx79, -0.5*ka*tx43*tx46*tx67*tx78 -> tx80, + 0.5*ka*tx68*tx69*tx78 -> tx81, ka*tx103*tx43*tx46*tx79 -> tx82, + tx80 + tx81 + tx82 -> dhy1y1, CCode["POINT_TO_LINE_RESTRAINT_DIAGONAL_HESS\ +IAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1);"], power2[tx60] -> tx83, + 2.*tx38 -> tx84, 2.*tx83 -> tx85, power2[tx63] -> tx86, + tx84 + tx85 -> tx87, -0.5*ka*tx43*tx46*tx67*tx86 -> tx88, + 0.5*ka*tx68*tx69*tx86 -> tx89, ka*tx103*tx43*tx46*tx87 -> tx90, + tx88 + tx89 + tx90 -> dhz1z1, CCode["POINT_TO_LINE_RESTRAINT_DIAGONAL_HESS\ +IAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1);"], CCode["#ifdef POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN //["], - CCode["if ( calcOffDiagonalHessian ) {"], 2.*tzz205 -> tzz212, - tx130*tx148*tzz212 -> tx190, tx152*tx157 -> tzz215, - tzz210*tzz215 -> tx191, tzz209*tzz215 -> tx192, - tx190 + tx191 + tx192 -> ohx1y1, CCode["POINT_TO_LINE_RESTRAINT_OFF_DIAGON\ -AL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1);"], tx132*tx159*tzz212 -> tx193, - tx162*tzz210 -> tzz213, tx152*tzz213 -> tx194, tx162*tzz209 -> tzz214, - tx152*tzz214 -> tx195, tx193 + tx194 + tx195 -> ohx1z1, - CCode["POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, \ -2, ohx1z1);"], tx131*tx154*tzz212 -> tx196, tx157*tzz213 -> tx197, - tx157*tzz214 -> tx198, tx196 + tx197 + tx198 -> ohy1z1, - CCode["POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, \ -2, ohy1z1);"], CCode["} /*if calcOffDiagonalHessian */ "], + CCode["if ( calcOffDiagonalHessian ) {"], + 2.*ka*tx103*tx31*tx43*tx46*tx49 -> tx91, + -0.5*ka*tx43*tx46*tx53*tx58*tx67 -> tx92, 0.5*ka*tx53*tx58*tx68*tx69 -> + tx93, tx91 + tx92 + tx93 -> ohx1y1, CCode["POINT_TO_LINE_RESTRAINT_OFF_DI\ +AGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1);"], + 2.*ka*tx103*tx33*tx43*tx46*tx60 -> tx94, + -0.5*ka*tx43*tx46*tx53*tx63*tx67 -> tx95, 0.5*ka*tx53*tx63*tx68*tx69 -> + tx96, tx94 + tx95 + tx96 -> ohx1z1, CCode["POINT_TO_LINE_RESTRAINT_OFF_DI\ +AGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1);"], + 2.*ka*tx103*tx32*tx43*tx46*tx55 -> tx97, + -0.5*ka*tx43*tx46*tx58*tx63*tx67 -> tx98, 0.5*ka*tx58*tx63*tx68*tx69 -> + tx99, tx97 + tx98 + tx99 -> ohy1z1, CCode["POINT_TO_LINE_RESTRAINT_OFF_DI\ +AGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1);"], + CCode["} /*if calcOffDiagonalHessian */ "], CCode["#endif /* POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN ]*/"], CCode["} /*calcDiagonalHessian */"], CCode["#endif /* POINT_TO_LINE_RESTRAINT_CALC_DIAGONAL_HESSIAN ]*/"], CCode["} /*calcForce */"], - CCode["#endif /* POINT_TO_LINE_RESTRAINT_CALC_FORCE ]*/"]}, - HessianStructure -> {{5, 8, 9, 0, 0, 0}, {8, 6, 10, 0, 0, 0}, - {9, 10, 7, 0, 0, 0}, {0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0}}, CCode -> "NOT USED", MathCode -> "Block[{dhx1x1,dhy1y\ -1,dhz1z1,Energy,fx1,fy1,fz1,gx1,gy1,gz1,ohx1y1,ohx1z1,ohy1z1,PointToLineDevia\ -tion,tx100,tx101,tx102,tx103,tx104,tx105,tx106,tx107,tx108,tx109,tx110,tx111,\ -tx112,tx113,tx114,tx115,tx116,tx117,tx118,tx119,tx120,tx121,tx122,tx123,tx124\ -,tx125,tx126,tx127,tx128,tx129,tx130,tx131,tx132,tx133,tx134,tx135,tx136,tx13\ -7,tx138,tx139,tx140,tx141,tx142,tx143,tx144,tx145,tx146,tx147,tx148,tx149,tx1\ -50,tx151,tx152,tx153,tx154,tx155,tx156,tx157,tx158,tx159,tx160,tx161,tx162,tx\ -163,tx164,tx165,tx166,tx167,tx168,tx169,tx170,tx171,tx172,tx173,tx174,tx175,t\ -x176,tx177,tx178,tx179,tx180,tx181,tx182,tx183,tx184,tx185,tx186,tx187,tx188,\ -tx189,tx190,tx191,tx192,tx193,tx194,tx195,tx196,tx197,tx198,tx199,tx200,tx201\ -,tx202,tzz203,tzz204,tzz205,tzz206,tzz207,tzz208,tzz209,tzz210,tzz211,tzz212,\ -tzz213,tzz214,tzz215,tzz216,tzz217,tzz218,xxxDummy},\n\t(*POINT_TO_LINE_RESTR\ -AINT_SET_PARAMETER(ka);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(ra);*)\n\ -\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(xa);*)\n\t(*POINT_TO_LINE_RESTRAINT\ -_SET_PARAMETER(ya);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(za);*)\n\t(*\ -POINT_TO_LINE_RESTRAINT_SET_PARAMETER(xb);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET\ -_PARAMETER(yb);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(zb);*)\n\t(*POIN\ -T_TO_LINE_RESTRAINT_SET_PARAMETER(I1);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_POS\ -ITION(x1,I1,0);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_POSITION(y1,I1,1);*)\n\t(*\ -POINT_TO_LINE_RESTRAINT_SET_POSITION(z1,I1,2);*)\n\ttx100=-xa; (*Rule \ -13*)\n\ttx101=tx100 y1; (*Rule 14*)\n\ttx102=xb y1; (*Rule 15*)\n\ttx103=-ya; \ -(*Rule 16*)\n\ttx104=x1 ya; (*Rule 17*)\n\ttx105=tx103 xb; (*Rule \ -18*)\n\ttx106=-(x1 yb); (*Rule 19*)\n\ttx107=xa yb; (*Rule 20*)\n\ttx108=xa \ -z1; (*Rule 21*)\n\ttx109=-(xb z1); (*Rule 22*)\n\ttx110=tx103 z1; (*Rule \ -23*)\n\ttx111=yb z1; (*Rule 24*)\n\ttx112=-za; (*Rule 25*)\n\ttx113=tx112 x1; \ -(*Rule 26*)\n\ttx114=xb za; (*Rule 27*)\n\ttx115=y1 za; (*Rule \ -28*)\n\ttx116=tx112 yb; (*Rule 29*)\n\ttx117=x1 zb; (*Rule \ -30*)\n\ttx118=tx100 zb; (*Rule 31*)\n\ttx119=-(y1 zb); (*Rule \ -32*)\n\ttx120=ya zb; (*Rule 33*)\n\ttx121=tx113; (*Rule 34*)\n\ttx122=tx105; \ -(*Rule 35*)\n\ttx123=tx101; (*Rule 36*)\n\ttx124=tx116; (*Rule \ -37*)\n\ttx125=tx110; (*Rule 38*)\n\ttx126=tx118; (*Rule 39*)\n\ttx127=tx102 + \ -tx104 + tx106 + tx107 + tx122 + tx123; (*Rule 40*)\n\ttx128=tx111 + tx115 + \ -tx119 + tx120 + tx124 + tx125; (*Rule 41*)\n\ttx129=tx108 + tx109 + tx114 + \ -tx117 + tx121 + tx126; (*Rule 42*)\n\ttx130=tx100 + xb; (*Rule \ -43*)\n\ttx131=tx103 + yb; (*Rule 44*)\n\ttx132=tx112 + zb; (*Rule \ -45*)\n\ttx133= mathPower2[tx127]; (*Rule 46*)\n\ttx134= mathPower2[tx128]; \ -(*Rule 47*)\n\ttx135= mathPower2[tx129]; (*Rule 48*)\n\ttx136= \ -mathPower2[tx130]; (*Rule 49*)\n\ttx137= mathPower2[tx131]; (*Rule \ -50*)\n\ttx138= mathPower2[tx132]; (*Rule 51*)\n\ttx139=tx133 + tx134 + tx135; \ -(*Rule 52*)\n\ttx140=tx136 + tx137 + tx138; (*Rule 53*)\n\ttx141= \ -mathSqrt[tx139]; (*Rule 54*)\n\ttx199= mathSqrt[tx140]; (*Rule 55*)\n\ttx142= \ -mathReciprocal[tx199]; (*Rule 56*)\n\ttx143=-ra; (*Rule 57*)\n\ttx144=tx141 \ -tx142; (*Rule 58*)\n\ttx145=tx143 + tx144; (*Rule 59*)\n\ttx146= \ -mathPower2[tx145]; (*Rule 60*)\n\tEnergy=ka tx146; (*Rule \ -61*)\n\t(*POINT_TO_LINE_RESTRAINT_ENERGY_ACCUMULATE(Energy);*)\n\t(*#ifdef \ + CCode["#endif /* POINT_TO_LINE_RESTRAINT_CALC_FORCE ]*/"], + CCode["SKIP_term: (void)0;"]}, HessianStructure -> + {{5, 8, 9, 0, 0, 0}, {8, 6, 10, 0, 0, 0}, {9, 10, 7, 0, 0, 0}, + {0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0}, {0, 0, 0, 0, 0, 0}}, + CCode -> "NOT USED", MathCode -> "Block[{dhx1x1,dhy1y1,dhz1z1,Energy,fx1,fy1\ +,fz1,gx1,gy1,gz1,ohx1y1,ohx1z1,ohy1z1,PointToLineDeviation,tx1,tx10,tx100,tx1\ +01,tx102,tx103,tx11,tx12,tx13,tx14,tx15,tx16,tx17,tx18,tx19,tx2,tx20,tx21,tx2\ +2,tx23,tx24,tx25,tx26,tx27,tx28,tx29,tx3,tx30,tx31,tx32,tx33,tx34,tx35,tx36,t\ +x37,tx38,tx39,tx4,tx40,tx41,tx42,tx43,tx44,tx45,tx46,tx47,tx48,tx49,tx5,tx50,\ +tx51,tx52,tx53,tx54,tx55,tx56,tx57,tx58,tx59,tx6,tx60,tx61,tx62,tx63,tx64,tx6\ +5,tx66,tx67,tx68,tx69,tx7,tx70,tx71,tx72,tx73,tx74,tx75,tx76,tx77,tx78,tx79,t\ +x8,tx80,tx81,tx82,tx83,tx84,tx85,tx86,tx87,tx88,tx89,tx9,tx90,tx91,tx92,tx93,\ +tx94,tx95,tx96,tx97,tx98,tx99,xxxDummy},\n\t(*POINT_TO_LINE_RESTRAINT_SET_PAR\ +AMETER(ka);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(ra);*)\n\t(*POINT_TO\ +_LINE_RESTRAINT_SET_PARAMETER(xa);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMET\ +ER(ya);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(za);*)\n\t(*POINT_TO_LIN\ +E_RESTRAINT_SET_PARAMETER(xb);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(y\ +b);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_PARAMETER(zb);*)\n\t(*POINT_TO_LINE_RE\ +STRAINT_SET_PARAMETER(I1);*)\n\t(*POINT_TO_LINE_RESTRAINT_APPLY_ATOM_MASK(I1)\ +;*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_POSITION(x1,I1,0);*)\n\t(*POINT_TO_LINE_\ +RESTRAINT_SET_POSITION(y1,I1,1);*)\n\t(*POINT_TO_LINE_RESTRAINT_SET_POSITION(\ +z1,I1,2);*)\n\ttx1=-xa; (*Rule 14*)\n\ttx2=tx1 y1; (*Rule 15*)\n\ttx3=xb y1; \ +(*Rule 16*)\n\ttx4=-ya; (*Rule 17*)\n\ttx5=x1 ya; (*Rule 18*)\n\ttx6=tx4 xb; \ +(*Rule 19*)\n\ttx7=-(x1 yb); (*Rule 20*)\n\ttx8=xa yb; (*Rule 21*)\n\ttx9=xa \ +z1; (*Rule 22*)\n\ttx10=-(xb z1); (*Rule 23*)\n\ttx11=tx4 z1; (*Rule \ +24*)\n\ttx12=yb z1; (*Rule 25*)\n\ttx13=-za; (*Rule 26*)\n\ttx14=tx13 x1; \ +(*Rule 27*)\n\ttx15=xb za; (*Rule 28*)\n\ttx16=y1 za; (*Rule \ +29*)\n\ttx17=tx13 yb; (*Rule 30*)\n\ttx18=x1 zb; (*Rule 31*)\n\ttx19=tx1 zb; \ +(*Rule 32*)\n\ttx20=-(y1 zb); (*Rule 33*)\n\ttx21=ya zb; (*Rule \ +34*)\n\ttx22=tx14; (*Rule 35*)\n\ttx23=tx6; (*Rule 36*)\n\ttx24=tx2; (*Rule \ +37*)\n\ttx25=tx17; (*Rule 38*)\n\ttx26=tx11; (*Rule 39*)\n\ttx27=tx19; (*Rule \ +40*)\n\ttx28=tx12 + tx16 + tx20 + tx21 + tx25 + tx26; (*Rule \ +41*)\n\ttx29=tx23 + tx24 + tx3 + tx5 + tx7 + tx8; (*Rule 42*)\n\ttx30=tx10 + \ +tx15 + tx18 + tx22 + tx27 + tx9; (*Rule 43*)\n\ttx31=tx1 + xb; (*Rule \ +44*)\n\ttx32=tx4 + yb; (*Rule 45*)\n\ttx33=tx13 + zb; (*Rule 46*)\n\ttx34= \ +mathPower2[tx28]; (*Rule 47*)\n\ttx35= mathPower2[tx29]; (*Rule 48*)\n\ttx36= \ +mathPower2[tx30]; (*Rule 49*)\n\ttx37= mathPower2[tx31]; (*Rule 50*)\n\ttx38= \ +mathPower2[tx32]; (*Rule 51*)\n\ttx39= mathPower2[tx33]; (*Rule \ +52*)\n\ttx40=tx34 + tx35 + tx36; (*Rule 53*)\n\ttx41=tx37 + tx38 + tx39; \ +(*Rule 54*)\n\ttx42= mathSqrt[tx40]; (*Rule 55*)\n\ttx100= mathSqrt[tx41]; \ +(*Rule 56*)\n\ttx43= mathReciprocal[tx100]; (*Rule 57*)\n\ttx44=-ra; (*Rule \ +58*)\n\ttx45=tx42 tx43; (*Rule 59*)\n\ttx46=tx44 + tx45; (*Rule 60*)\n\ttx47= \ +mathPower2[tx46]; (*Rule 61*)\n\tEnergy=ka tx47; (*Rule \ +62*)\n\t(*POINT_TO_LINE_RESTRAINT_ENERGY_ACCUMULATE(Energy);*)\n\t(*#ifdef \ POINT_TO_LINE_RESTRAINT_CALC_FORCE //[*)\n\t(*if ( calcForce ) \ -{*)\n\ttx147=-yb; (*Rule 65*)\n\ttx148=tx147 + ya; (*Rule 66*)\n\ttzz216=2. \ -tx129; (*Rule 67*)\n\ttx149=tx132 tzz216; (*Rule 68*)\n\ttzz218=2. tx127; \ -(*Rule 69*)\n\ttx150=tx148 tzz218; (*Rule 70*)\n\ttx151= \ -mathReciprocal[tx141]; (*Rule 71*)\n\ttx152=tx149 + tx150; (*Rule \ -72*)\n\ttzz203=tx142 tx145; (*Rule 73*)\n\ttzz204=ka tzz203; (*Rule \ -74*)\n\ttzz211=tx151 tzz204; (*Rule 75*)\n\tgx1=tx152 tzz211; (*Rule \ -76*)\n\tfx1=-gx1; (*Rule \ -77*)\n\t(*POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 \ -);*)\n\ttx153=-zb; (*Rule 79*)\n\ttx154=tx153 + za; (*Rule \ -80*)\n\ttx155=tx130 tzz218; (*Rule 81*)\n\ttzz217=2. tx128; (*Rule \ -82*)\n\ttx156=tx154 tzz217; (*Rule 83*)\n\ttx157=tx155 + tx156; (*Rule \ -84*)\n\tgy1=tx157 tzz211; (*Rule 85*)\n\tfy1=-gy1; (*Rule \ -86*)\n\t(*POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 \ -);*)\n\ttx158=-xb; (*Rule 88*)\n\ttx159=tx158 + xa; (*Rule \ -89*)\n\ttx160=tx131 tzz217; (*Rule 90*)\n\ttx161=tx159 tzz216; (*Rule \ -91*)\n\ttx162=tx160 + tx161; (*Rule 92*)\n\tgz1=tx162 tzz211; (*Rule \ -93*)\n\tfz1=-gz1; (*Rule \ -94*)\n\t(*POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 \ +{*)\n\ttx48=-yb; (*Rule 66*)\n\ttx49=tx48 + ya; (*Rule 67*)\n\ttx50=2. tx30 \ +tx33; (*Rule 68*)\n\ttx51=2. tx29 tx49; (*Rule 69*)\n\ttx52= \ +mathReciprocal[tx42]; (*Rule 70*)\n\ttx53=tx50 + tx51; (*Rule 71*)\n\tgx1=ka \ +tx43 tx46 tx52 tx53; (*Rule 72*)\n\tfx1=-gx1; (*Rule \ +73*)\n\t(*POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 \ +);*)\n\ttx54=-zb; (*Rule 75*)\n\ttx55=tx54 + za; (*Rule 76*)\n\ttx56=2. tx29 \ +tx31; (*Rule 77*)\n\ttx57=2. tx28 tx55; (*Rule 78*)\n\ttx58=tx56 + tx57; \ +(*Rule 79*)\n\tgy1=ka tx43 tx46 tx52 tx58; (*Rule 80*)\n\tfy1=-gy1; (*Rule \ +81*)\n\t(*POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 \ +);*)\n\ttx59=-xb; (*Rule 83*)\n\ttx60=tx59 + xa; (*Rule 84*)\n\ttx61=2. tx28 \ +tx32; (*Rule 85*)\n\ttx62=2. tx30 tx60; (*Rule 86*)\n\ttx63=tx61 + tx62; \ +(*Rule 87*)\n\tgz1=ka tx43 tx46 tx52 tx63; (*Rule 88*)\n\tfz1=-gz1; (*Rule \ +89*)\n\t(*POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 \ );*)\n\t(*#ifdef POINT_TO_LINE_RESTRAINT_CALC_DIAGONAL_HESSIAN //[*)\n\t(*if \ -( calcDiagonalHessian ) {*)\n\ttx163= mathPower2[tx148]; (*Rule \ -98*)\n\ttx164=2. tx138; (*Rule 99*)\n\ttx165=2. tx163; (*Rule \ -100*)\n\ttx200=tx139; (*Rule 101*)\n\ttx201=tx151; (*Rule 102*)\n\ttx202= \ -mathReciprocal[tx200]; (*Rule 103*)\n\ttx166=tx201 tx202; (*Rule \ -104*)\n\ttx167=tx202; (*Rule 105*)\n\ttx168= mathReciprocal[tx140]; (*Rule \ -106*)\n\ttx169= mathPower2[tx152]; (*Rule 107*)\n\ttx170=tx164 + tx165; \ -(*Rule 108*)\n\ttzz207=tx166 tzz204; (*Rule 109*)\n\ttzz210=-0.5 tzz207; \ -(*Rule 110*)\n\ttx171=tx169 tzz210; (*Rule 111*)\n\ttzz206=tx167 tx168; \ -(*Rule 112*)\n\ttzz208=ka tzz206; (*Rule 113*)\n\ttzz209=0.5 tzz208; (*Rule \ -114*)\n\ttx172=tx169 tzz209; (*Rule 115*)\n\ttzz205=tx201 tzz204; (*Rule \ -116*)\n\ttx173=tx170 tzz205; (*Rule 117*)\n\tdhx1x1=tx171 + tx172 + tx173; \ -(*Rule 118*)\n\t(*POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, \ -I1, 0, dhx1x1);*)\n\ttx174= mathPower2[tx154]; (*Rule 120*)\n\ttx175=2. \ -tx136; (*Rule 121*)\n\ttx176=2. tx174; (*Rule 122*)\n\ttx177= \ -mathPower2[tx157]; (*Rule 123*)\n\ttx178=tx175 + tx176; (*Rule \ -124*)\n\ttx179=tx177 tzz210; (*Rule 125*)\n\ttx180=tx177 tzz209; (*Rule \ -126*)\n\ttx181=tx178 tzz205; (*Rule 127*)\n\tdhy1y1=tx179 + tx180 + tx181; \ -(*Rule 128*)\n\t(*POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, \ -I1, 1, dhy1y1);*)\n\ttx182= mathPower2[tx159]; (*Rule 130*)\n\ttx183=2. \ -tx137; (*Rule 131*)\n\ttx184=2. tx182; (*Rule 132*)\n\ttx185= \ -mathPower2[tx162]; (*Rule 133*)\n\ttx186=tx183 + tx184; (*Rule \ -134*)\n\ttx187=tx185 tzz210; (*Rule 135*)\n\ttx188=tx185 tzz209; (*Rule \ -136*)\n\ttx189=tx186 tzz205; (*Rule 137*)\n\tdhz1z1=tx187 + tx188 + tx189; \ -(*Rule 138*)\n\t(*POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, \ -I1, 2, dhz1z1);*)\n\t(*#ifdef \ -POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN //[*)\n\t(*if ( \ -calcOffDiagonalHessian ) {*)\n\ttzz212=2. tzz205; (*Rule 142*)\n\ttx190=tx130 \ -tx148 tzz212; (*Rule 143*)\n\ttzz215=tx152 tx157; (*Rule \ -144*)\n\ttx191=tzz210 tzz215; (*Rule 145*)\n\ttx192=tzz209 tzz215; (*Rule \ -146*)\n\tohx1y1=tx190 + tx191 + tx192; (*Rule \ -147*)\n\t(*POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, \ -1, ohx1y1);*)\n\ttx193=tx132 tx159 tzz212; (*Rule 149*)\n\ttzz213=tx162 \ -tzz210; (*Rule 150*)\n\ttx194=tx152 tzz213; (*Rule 151*)\n\ttzz214=tx162 \ -tzz209; (*Rule 152*)\n\ttx195=tx152 tzz214; (*Rule 153*)\n\tohx1z1=tx193 + \ -tx194 + tx195; (*Rule \ -154*)\n\t(*POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, \ -2, ohx1z1);*)\n\ttx196=tx131 tx154 tzz212; (*Rule 156*)\n\ttx197=tx157 \ -tzz213; (*Rule 157*)\n\ttx198=tx157 tzz214; (*Rule 158*)\n\tohy1z1=tx196 + \ -tx197 + tx198; (*Rule \ -159*)\n\t(*POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, \ +( calcDiagonalHessian ) {*)\n\ttx64= mathPower2[tx49]; (*Rule 93*)\n\ttx65=2. \ +tx39; (*Rule 94*)\n\ttx66=2. tx64; (*Rule 95*)\n\ttx101=tx40; (*Rule \ +96*)\n\ttx102= mathReciprocal[tx101]; (*Rule 97*)\n\ttx103=tx52; (*Rule \ +98*)\n\ttx67=tx102 tx103; (*Rule 99*)\n\ttx68=tx102; (*Rule 100*)\n\ttx69= \ +mathReciprocal[tx41]; (*Rule 101*)\n\ttx70= mathPower2[tx53]; (*Rule \ +102*)\n\ttx71=tx65 + tx66; (*Rule 103*)\n\ttx72=-0.5 ka tx43 tx46 tx67 tx70; \ +(*Rule 104*)\n\ttx73=0.5 ka tx68 tx69 tx70; (*Rule 105*)\n\ttx74=ka tx103 \ +tx43 tx46 tx71; (*Rule 106*)\n\tdhx1x1=tx72 + tx73 + tx74; (*Rule \ +107*)\n\t(*POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, \ +dhx1x1);*)\n\ttx75= mathPower2[tx55]; (*Rule 109*)\n\ttx76=2. tx37; (*Rule \ +110*)\n\ttx77=2. tx75; (*Rule 111*)\n\ttx78= mathPower2[tx58]; (*Rule \ +112*)\n\ttx79=tx76 + tx77; (*Rule 113*)\n\ttx80=-0.5 ka tx43 tx46 tx67 tx78; \ +(*Rule 114*)\n\ttx81=0.5 ka tx68 tx69 tx78; (*Rule 115*)\n\ttx82=ka tx103 \ +tx43 tx46 tx79; (*Rule 116*)\n\tdhy1y1=tx80 + tx81 + tx82; (*Rule \ +117*)\n\t(*POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, \ +dhy1y1);*)\n\ttx83= mathPower2[tx60]; (*Rule 119*)\n\ttx84=2. tx38; (*Rule \ +120*)\n\ttx85=2. tx83; (*Rule 121*)\n\ttx86= mathPower2[tx63]; (*Rule \ +122*)\n\ttx87=tx84 + tx85; (*Rule 123*)\n\ttx88=-0.5 ka tx43 tx46 tx67 tx86; \ +(*Rule 124*)\n\ttx89=0.5 ka tx68 tx69 tx86; (*Rule 125*)\n\ttx90=ka tx103 \ +tx43 tx46 tx87; (*Rule 126*)\n\tdhz1z1=tx88 + tx89 + tx90; (*Rule \ +127*)\n\t(*POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ +dhz1z1);*)\n\t(*#ifdef POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN \ +//[*)\n\t(*if ( calcOffDiagonalHessian ) {*)\n\ttx91=2. ka tx103 tx31 tx43 \ +tx46 tx49; (*Rule 131*)\n\ttx92=-0.5 ka tx43 tx46 tx53 tx58 tx67; (*Rule \ +132*)\n\ttx93=0.5 ka tx53 tx58 tx68 tx69; (*Rule 133*)\n\tohx1y1=tx91 + tx92 \ ++ tx93; (*Rule \ +134*)\n\t(*POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, \ +1, ohx1y1);*)\n\ttx94=2. ka tx103 tx33 tx43 tx46 tx60; (*Rule \ +136*)\n\ttx95=-0.5 ka tx43 tx46 tx53 tx63 tx67; (*Rule 137*)\n\ttx96=0.5 ka \ +tx53 tx63 tx68 tx69; (*Rule 138*)\n\tohx1z1=tx94 + tx95 + tx96; (*Rule \ +139*)\n\t(*POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, \ +2, ohx1z1);*)\n\ttx97=2. ka tx103 tx32 tx43 tx46 tx55; (*Rule \ +141*)\n\ttx98=-0.5 ka tx43 tx46 tx58 tx63 tx67; (*Rule 142*)\n\ttx99=0.5 ka \ +tx58 tx63 tx68 tx69; (*Rule 143*)\n\tohy1z1=tx97 + tx98 + tx99; (*Rule \ +144*)\n\t(*POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, \ 2, ohy1z1);*)\n\t(*} /*if calcOffDiagonalHessian */ *)\n\t(*#endif /* \ POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN ]*/*)\n\t(*} \ /*calcDiagonalHessian */*)\n\t(*#endif /* \ POINT_TO_LINE_RESTRAINT_CALC_DIAGONAL_HESSIAN ]*/*)\n\t(*} /*calcForce \ -*/*)\n\t(*#endif /* POINT_TO_LINE_RESTRAINT_CALC_FORCE ]*/*)\n{Energy, fx1, \ -fy1, fz1, dhx1x1, dhy1y1, dhz1z1, ohx1y1, ohx1z1, ohy1z1, \ -PointToLineDeviation}]\n"} +*/*)\n\t(*#endif /* POINT_TO_LINE_RESTRAINT_CALC_FORCE ]*/*)\n\t(*SKIP_term: \ +(void)0;*)\n{Energy, fx1, fy1, fz1, dhx1x1, dhy1y1, dhz1z1, ohx1y1, ohx1z1, \ +ohy1z1, PointToLineDeviation}]\n"} diff --git a/include/cando/chem/energy_functions/_PointToLineRestraint_termCode.cc b/include/cando/chem/energy_functions/_PointToLineRestraint_termCode.cc index 043fcd04..027cb64b 100644 --- a/include/cando/chem/energy_functions/_PointToLineRestraint_termCode.cc +++ b/include/cando/chem/energy_functions/_PointToLineRestraint_termCode.cc @@ -8,156 +8,141 @@ POINT_TO_LINE_RESTRAINT_SET_PARAMETER(yb); POINT_TO_LINE_RESTRAINT_SET_PARAMETER(zb); POINT_TO_LINE_RESTRAINT_SET_PARAMETER(I1); + POINT_TO_LINE_RESTRAINT_APPLY_ATOM_MASK(I1); POINT_TO_LINE_RESTRAINT_SET_POSITION(x1,I1,0); POINT_TO_LINE_RESTRAINT_SET_POSITION(y1,I1,1); POINT_TO_LINE_RESTRAINT_SET_POSITION(z1,I1,2); - tx100 = -xa; /* rule 13 */ - tx101 = tx100*y1; /* rule 14 */ - tx102 = xb*y1; /* rule 15 */ - tx103 = -ya; /* rule 16 */ - tx104 = x1*ya; /* rule 17 */ - tx105 = tx103*xb; /* rule 18 */ - tx106 = -(x1*yb); /* rule 19 */ - tx107 = xa*yb; /* rule 20 */ - tx108 = xa*z1; /* rule 21 */ - tx109 = -(xb*z1); /* rule 22 */ - tx110 = tx103*z1; /* rule 23 */ - tx111 = yb*z1; /* rule 24 */ - tx112 = -za; /* rule 25 */ - tx113 = tx112*x1; /* rule 26 */ - tx114 = xb*za; /* rule 27 */ - tx115 = y1*za; /* rule 28 */ - tx116 = tx112*yb; /* rule 29 */ - tx117 = x1*zb; /* rule 30 */ - tx118 = tx100*zb; /* rule 31 */ - tx119 = -(y1*zb); /* rule 32 */ - tx120 = ya*zb; /* rule 33 */ - tx121 = tx113; /* rule 34 */ - tx122 = tx105; /* rule 35 */ - tx123 = tx101; /* rule 36 */ - tx124 = tx116; /* rule 37 */ - tx125 = tx110; /* rule 38 */ - tx126 = tx118; /* rule 39 */ - tx127 = tx102 + tx104 + tx106 + tx107 + tx122 + tx123; /* rule 40 */ - tx128 = tx111 + tx115 + tx119 + tx120 + tx124 + tx125; /* rule 41 */ - tx129 = tx108 + tx109 + tx114 + tx117 + tx121 + tx126; /* rule 42 */ - tx130 = tx100 + xb; /* rule 43 */ - tx131 = tx103 + yb; /* rule 44 */ - tx132 = tx112 + zb; /* rule 45 */ - tx133 = power2(tx127); /* rule 46 */ - tx134 = power2(tx128); /* rule 47 */ - tx135 = power2(tx129); /* rule 48 */ - tx136 = power2(tx130); /* rule 49 */ - tx137 = power2(tx131); /* rule 50 */ - tx138 = power2(tx132); /* rule 51 */ - tx139 = tx133 + tx134 + tx135; /* rule 52 */ - tx140 = tx136 + tx137 + tx138; /* rule 53 */ - tx141 = mysqrt(tx139); /* rule 54 */ - tx199 = mysqrt(tx140); /* rule 55 */ - tx142 = reciprocal(tx199); /* rule 56 */ - tx143 = -ra; /* rule 57 */ - tx144 = tx141*tx142; /* rule 58 */ - tx145 = tx143 + tx144; /* rule 59 */ - tx146 = power2(tx145); /* rule 60 */ - Energy = ka*tx146; /* rule 61 */ + tx1 = -xa; /* rule 14 */ + tx2 = tx1*y1; /* rule 15 */ + tx3 = xb*y1; /* rule 16 */ + tx4 = -ya; /* rule 17 */ + tx5 = x1*ya; /* rule 18 */ + tx6 = tx4*xb; /* rule 19 */ + tx7 = -(x1*yb); /* rule 20 */ + tx8 = xa*yb; /* rule 21 */ + tx9 = xa*z1; /* rule 22 */ + tx10 = -(xb*z1); /* rule 23 */ + tx11 = tx4*z1; /* rule 24 */ + tx12 = yb*z1; /* rule 25 */ + tx13 = -za; /* rule 26 */ + tx14 = tx13*x1; /* rule 27 */ + tx15 = xb*za; /* rule 28 */ + tx16 = y1*za; /* rule 29 */ + tx17 = tx13*yb; /* rule 30 */ + tx18 = x1*zb; /* rule 31 */ + tx19 = tx1*zb; /* rule 32 */ + tx20 = -(y1*zb); /* rule 33 */ + tx21 = ya*zb; /* rule 34 */ + tx22 = tx14; /* rule 35 */ + tx23 = tx6; /* rule 36 */ + tx24 = tx2; /* rule 37 */ + tx25 = tx17; /* rule 38 */ + tx26 = tx11; /* rule 39 */ + tx27 = tx19; /* rule 40 */ + tx28 = tx12 + tx16 + tx20 + tx21 + tx25 + tx26; /* rule 41 */ + tx29 = tx23 + tx24 + tx3 + tx5 + tx7 + tx8; /* rule 42 */ + tx30 = tx10 + tx15 + tx18 + tx22 + tx27 + tx9; /* rule 43 */ + tx31 = tx1 + xb; /* rule 44 */ + tx32 = tx4 + yb; /* rule 45 */ + tx33 = tx13 + zb; /* rule 46 */ + tx34 = power2(tx28); /* rule 47 */ + tx35 = power2(tx29); /* rule 48 */ + tx36 = power2(tx30); /* rule 49 */ + tx37 = power2(tx31); /* rule 50 */ + tx38 = power2(tx32); /* rule 51 */ + tx39 = power2(tx33); /* rule 52 */ + tx40 = tx34 + tx35 + tx36; /* rule 53 */ + tx41 = tx37 + tx38 + tx39; /* rule 54 */ + tx42 = mysqrt(tx40); /* rule 55 */ + tx100 = mysqrt(tx41); /* rule 56 */ + tx43 = reciprocal(tx100); /* rule 57 */ + tx44 = -ra; /* rule 58 */ + tx45 = tx42*tx43; /* rule 59 */ + tx46 = tx44 + tx45; /* rule 60 */ + tx47 = power2(tx46); /* rule 61 */ + Energy = ka*tx47; /* rule 62 */ POINT_TO_LINE_RESTRAINT_ENERGY_ACCUMULATE(Energy); #ifdef POINT_TO_LINE_RESTRAINT_CALC_FORCE //[ if ( calcForce ) { - tx147 = -yb; /* rule 65 */ - tx148 = tx147 + ya; /* rule 66 */ - tzz216 = 2.*tx129; /* rule 67 */ - tx149 = tx132*tzz216; /* rule 68 */ - tzz218 = 2.*tx127; /* rule 69 */ - tx150 = tx148*tzz218; /* rule 70 */ - tx151 = reciprocal(tx141); /* rule 71 */ - tx152 = tx149 + tx150; /* rule 72 */ - tzz203 = tx142*tx145; /* rule 73 */ - tzz204 = ka*tzz203; /* rule 74 */ - tzz211 = tx151*tzz204; /* rule 75 */ - gx1 = tx152*tzz211; /* rule 76 */ - fx1 = -gx1; /* rule 77 */ + tx48 = -yb; /* rule 66 */ + tx49 = tx48 + ya; /* rule 67 */ + tx50 = 2.*tx30*tx33; /* rule 68 */ + tx51 = 2.*tx29*tx49; /* rule 69 */ + tx52 = reciprocal(tx42); /* rule 70 */ + tx53 = tx50 + tx51; /* rule 71 */ + gx1 = ka*tx43*tx46*tx52*tx53; /* rule 72 */ + fx1 = -gx1; /* rule 73 */ POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 0, fx1 ); - tx153 = -zb; /* rule 79 */ - tx154 = tx153 + za; /* rule 80 */ - tx155 = tx130*tzz218; /* rule 81 */ - tzz217 = 2.*tx128; /* rule 82 */ - tx156 = tx154*tzz217; /* rule 83 */ - tx157 = tx155 + tx156; /* rule 84 */ - gy1 = tx157*tzz211; /* rule 85 */ - fy1 = -gy1; /* rule 86 */ + tx54 = -zb; /* rule 75 */ + tx55 = tx54 + za; /* rule 76 */ + tx56 = 2.*tx29*tx31; /* rule 77 */ + tx57 = 2.*tx28*tx55; /* rule 78 */ + tx58 = tx56 + tx57; /* rule 79 */ + gy1 = ka*tx43*tx46*tx52*tx58; /* rule 80 */ + fy1 = -gy1; /* rule 81 */ POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 1, fy1 ); - tx158 = -xb; /* rule 88 */ - tx159 = tx158 + xa; /* rule 89 */ - tx160 = tx131*tzz217; /* rule 90 */ - tx161 = tx159*tzz216; /* rule 91 */ - tx162 = tx160 + tx161; /* rule 92 */ - gz1 = tx162*tzz211; /* rule 93 */ - fz1 = -gz1; /* rule 94 */ + tx59 = -xb; /* rule 83 */ + tx60 = tx59 + xa; /* rule 84 */ + tx61 = 2.*tx28*tx32; /* rule 85 */ + tx62 = 2.*tx30*tx60; /* rule 86 */ + tx63 = tx61 + tx62; /* rule 87 */ + gz1 = ka*tx43*tx46*tx52*tx63; /* rule 88 */ + fz1 = -gz1; /* rule 89 */ POINT_TO_LINE_RESTRAINT_FORCE_ACCUMULATE(I1, 2, fz1 ); #ifdef POINT_TO_LINE_RESTRAINT_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx163 = power2(tx148); /* rule 98 */ - tx164 = 2.*tx138; /* rule 99 */ - tx165 = 2.*tx163; /* rule 100 */ - tx200 = tx139; /* rule 101 */ - tx201 = tx151; /* rule 102 */ - tx202 = reciprocal(tx200); /* rule 103 */ - tx166 = tx201*tx202; /* rule 104 */ - tx167 = tx202; /* rule 105 */ - tx168 = reciprocal(tx140); /* rule 106 */ - tx169 = power2(tx152); /* rule 107 */ - tx170 = tx164 + tx165; /* rule 108 */ - tzz207 = tx166*tzz204; /* rule 109 */ - tzz210 = -0.5*tzz207; /* rule 110 */ - tx171 = tx169*tzz210; /* rule 111 */ - tzz206 = tx167*tx168; /* rule 112 */ - tzz208 = ka*tzz206; /* rule 113 */ - tzz209 = 0.5*tzz208; /* rule 114 */ - tx172 = tx169*tzz209; /* rule 115 */ - tzz205 = tx201*tzz204; /* rule 116 */ - tx173 = tx170*tzz205; /* rule 117 */ - dhx1x1 = tx171 + tx172 + tx173; /* rule 118 */ + tx64 = power2(tx49); /* rule 93 */ + tx65 = 2.*tx39; /* rule 94 */ + tx66 = 2.*tx64; /* rule 95 */ + tx101 = tx40; /* rule 96 */ + tx102 = reciprocal(tx101); /* rule 97 */ + tx103 = tx52; /* rule 98 */ + tx67 = tx102*tx103; /* rule 99 */ + tx68 = tx102; /* rule 100 */ + tx69 = reciprocal(tx41); /* rule 101 */ + tx70 = power2(tx53); /* rule 102 */ + tx71 = tx65 + tx66; /* rule 103 */ + tx72 = -0.5*ka*tx43*tx46*tx67*tx70; /* rule 104 */ + tx73 = 0.5*ka*tx68*tx69*tx70; /* rule 105 */ + tx74 = ka*tx103*tx43*tx46*tx71; /* rule 106 */ + dhx1x1 = tx72 + tx73 + tx74; /* rule 107 */ POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx174 = power2(tx154); /* rule 120 */ - tx175 = 2.*tx136; /* rule 121 */ - tx176 = 2.*tx174; /* rule 122 */ - tx177 = power2(tx157); /* rule 123 */ - tx178 = tx175 + tx176; /* rule 124 */ - tx179 = tx177*tzz210; /* rule 125 */ - tx180 = tx177*tzz209; /* rule 126 */ - tx181 = tx178*tzz205; /* rule 127 */ - dhy1y1 = tx179 + tx180 + tx181; /* rule 128 */ + tx75 = power2(tx55); /* rule 109 */ + tx76 = 2.*tx37; /* rule 110 */ + tx77 = 2.*tx75; /* rule 111 */ + tx78 = power2(tx58); /* rule 112 */ + tx79 = tx76 + tx77; /* rule 113 */ + tx80 = -0.5*ka*tx43*tx46*tx67*tx78; /* rule 114 */ + tx81 = 0.5*ka*tx68*tx69*tx78; /* rule 115 */ + tx82 = ka*tx103*tx43*tx46*tx79; /* rule 116 */ + dhy1y1 = tx80 + tx81 + tx82; /* rule 117 */ POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx182 = power2(tx159); /* rule 130 */ - tx183 = 2.*tx137; /* rule 131 */ - tx184 = 2.*tx182; /* rule 132 */ - tx185 = power2(tx162); /* rule 133 */ - tx186 = tx183 + tx184; /* rule 134 */ - tx187 = tx185*tzz210; /* rule 135 */ - tx188 = tx185*tzz209; /* rule 136 */ - tx189 = tx186*tzz205; /* rule 137 */ - dhz1z1 = tx187 + tx188 + tx189; /* rule 138 */ + tx83 = power2(tx60); /* rule 119 */ + tx84 = 2.*tx38; /* rule 120 */ + tx85 = 2.*tx83; /* rule 121 */ + tx86 = power2(tx63); /* rule 122 */ + tx87 = tx84 + tx85; /* rule 123 */ + tx88 = -0.5*ka*tx43*tx46*tx67*tx86; /* rule 124 */ + tx89 = 0.5*ka*tx68*tx69*tx86; /* rule 125 */ + tx90 = ka*tx103*tx43*tx46*tx87; /* rule 126 */ + dhz1z1 = tx88 + tx89 + tx90; /* rule 127 */ POINT_TO_LINE_RESTRAINT_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); #ifdef POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - tzz212 = 2.*tzz205; /* rule 142 */ - tx190 = tx130*tx148*tzz212; /* rule 143 */ - tzz215 = tx152*tx157; /* rule 144 */ - tx191 = tzz210*tzz215; /* rule 145 */ - tx192 = tzz209*tzz215; /* rule 146 */ - ohx1y1 = tx190 + tx191 + tx192; /* rule 147 */ + tx91 = 2.*ka*tx103*tx31*tx43*tx46*tx49; /* rule 131 */ + tx92 = -0.5*ka*tx43*tx46*tx53*tx58*tx67; /* rule 132 */ + tx93 = 0.5*ka*tx53*tx58*tx68*tx69; /* rule 133 */ + ohx1y1 = tx91 + tx92 + tx93; /* rule 134 */ POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tx193 = tx132*tx159*tzz212; /* rule 149 */ - tzz213 = tx162*tzz210; /* rule 150 */ - tx194 = tx152*tzz213; /* rule 151 */ - tzz214 = tx162*tzz209; /* rule 152 */ - tx195 = tx152*tzz214; /* rule 153 */ - ohx1z1 = tx193 + tx194 + tx195; /* rule 154 */ + tx94 = 2.*ka*tx103*tx33*tx43*tx46*tx60; /* rule 136 */ + tx95 = -0.5*ka*tx43*tx46*tx53*tx63*tx67; /* rule 137 */ + tx96 = 0.5*ka*tx53*tx63*tx68*tx69; /* rule 138 */ + ohx1z1 = tx94 + tx95 + tx96; /* rule 139 */ POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx196 = tx131*tx154*tzz212; /* rule 156 */ - tx197 = tx157*tzz213; /* rule 157 */ - tx198 = tx157*tzz214; /* rule 158 */ - ohy1z1 = tx196 + tx197 + tx198; /* rule 159 */ + tx97 = 2.*ka*tx103*tx32*tx43*tx46*tx55; /* rule 141 */ + tx98 = -0.5*ka*tx43*tx46*tx58*tx63*tx67; /* rule 142 */ + tx99 = 0.5*ka*tx58*tx63*tx68*tx69; /* rule 143 */ + ohy1z1 = tx97 + tx98 + tx99; /* rule 144 */ POINT_TO_LINE_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); } /*if calcOffDiagonalHessian */ #endif /* POINT_TO_LINE_RESTRAINT_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -165,3 +150,4 @@ #endif /* POINT_TO_LINE_RESTRAINT_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* POINT_TO_LINE_RESTRAINT_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_PointToLineRestraint_termDeclares.cc b/include/cando/chem/energy_functions/_PointToLineRestraint_termDeclares.cc index 3713c18e..7683c3a0 100644 --- a/include/cando/chem/energy_functions/_PointToLineRestraint_termDeclares.cc +++ b/include/cando/chem/energy_functions/_PointToLineRestraint_termDeclares.cc @@ -14,125 +14,109 @@ DECLARE_FLOAT(ohx1y1); DECLARE_FLOAT(ohx1z1); DECLARE_FLOAT(ohy1z1); DECLARE_FLOAT(PointToLineDeviation); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); DECLARE_FLOAT(tx100); DECLARE_FLOAT(tx101); DECLARE_FLOAT(tx102); DECLARE_FLOAT(tx103); -DECLARE_FLOAT(tx104); -DECLARE_FLOAT(tx105); -DECLARE_FLOAT(tx106); -DECLARE_FLOAT(tx107); -DECLARE_FLOAT(tx108); -DECLARE_FLOAT(tx109); -DECLARE_FLOAT(tx110); -DECLARE_FLOAT(tx111); -DECLARE_FLOAT(tx112); -DECLARE_FLOAT(tx113); -DECLARE_FLOAT(tx114); -DECLARE_FLOAT(tx115); -DECLARE_FLOAT(tx116); -DECLARE_FLOAT(tx117); -DECLARE_FLOAT(tx118); -DECLARE_FLOAT(tx119); -DECLARE_FLOAT(tx120); -DECLARE_FLOAT(tx121); -DECLARE_FLOAT(tx122); -DECLARE_FLOAT(tx123); -DECLARE_FLOAT(tx124); -DECLARE_FLOAT(tx125); -DECLARE_FLOAT(tx126); -DECLARE_FLOAT(tx127); -DECLARE_FLOAT(tx128); -DECLARE_FLOAT(tx129); -DECLARE_FLOAT(tx130); -DECLARE_FLOAT(tx131); -DECLARE_FLOAT(tx132); -DECLARE_FLOAT(tx133); -DECLARE_FLOAT(tx134); -DECLARE_FLOAT(tx135); -DECLARE_FLOAT(tx136); -DECLARE_FLOAT(tx137); -DECLARE_FLOAT(tx138); -DECLARE_FLOAT(tx139); -DECLARE_FLOAT(tx140); -DECLARE_FLOAT(tx141); -DECLARE_FLOAT(tx142); -DECLARE_FLOAT(tx143); -DECLARE_FLOAT(tx144); -DECLARE_FLOAT(tx145); -DECLARE_FLOAT(tx146); -DECLARE_FLOAT(tx147); -DECLARE_FLOAT(tx148); -DECLARE_FLOAT(tx149); -DECLARE_FLOAT(tx150); -DECLARE_FLOAT(tx151); -DECLARE_FLOAT(tx152); -DECLARE_FLOAT(tx153); -DECLARE_FLOAT(tx154); -DECLARE_FLOAT(tx155); -DECLARE_FLOAT(tx156); -DECLARE_FLOAT(tx157); -DECLARE_FLOAT(tx158); -DECLARE_FLOAT(tx159); -DECLARE_FLOAT(tx160); -DECLARE_FLOAT(tx161); -DECLARE_FLOAT(tx162); -DECLARE_FLOAT(tx163); -DECLARE_FLOAT(tx164); -DECLARE_FLOAT(tx165); -DECLARE_FLOAT(tx166); -DECLARE_FLOAT(tx167); -DECLARE_FLOAT(tx168); -DECLARE_FLOAT(tx169); -DECLARE_FLOAT(tx170); -DECLARE_FLOAT(tx171); -DECLARE_FLOAT(tx172); -DECLARE_FLOAT(tx173); -DECLARE_FLOAT(tx174); -DECLARE_FLOAT(tx175); -DECLARE_FLOAT(tx176); -DECLARE_FLOAT(tx177); -DECLARE_FLOAT(tx178); -DECLARE_FLOAT(tx179); -DECLARE_FLOAT(tx180); -DECLARE_FLOAT(tx181); -DECLARE_FLOAT(tx182); -DECLARE_FLOAT(tx183); -DECLARE_FLOAT(tx184); -DECLARE_FLOAT(tx185); -DECLARE_FLOAT(tx186); -DECLARE_FLOAT(tx187); -DECLARE_FLOAT(tx188); -DECLARE_FLOAT(tx189); -DECLARE_FLOAT(tx190); -DECLARE_FLOAT(tx191); -DECLARE_FLOAT(tx192); -DECLARE_FLOAT(tx193); -DECLARE_FLOAT(tx194); -DECLARE_FLOAT(tx195); -DECLARE_FLOAT(tx196); -DECLARE_FLOAT(tx197); -DECLARE_FLOAT(tx198); -DECLARE_FLOAT(tx199); -DECLARE_FLOAT(tx200); -DECLARE_FLOAT(tx201); -DECLARE_FLOAT(tx202); -DECLARE_FLOAT(tzz203); -DECLARE_FLOAT(tzz204); -DECLARE_FLOAT(tzz205); -DECLARE_FLOAT(tzz206); -DECLARE_FLOAT(tzz207); -DECLARE_FLOAT(tzz208); -DECLARE_FLOAT(tzz209); -DECLARE_FLOAT(tzz210); -DECLARE_FLOAT(tzz211); -DECLARE_FLOAT(tzz212); -DECLARE_FLOAT(tzz213); -DECLARE_FLOAT(tzz214); -DECLARE_FLOAT(tzz215); -DECLARE_FLOAT(tzz216); -DECLARE_FLOAT(tzz217); -DECLARE_FLOAT(tzz218); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx43); +DECLARE_FLOAT(tx44); +DECLARE_FLOAT(tx45); +DECLARE_FLOAT(tx46); +DECLARE_FLOAT(tx47); +DECLARE_FLOAT(tx48); +DECLARE_FLOAT(tx49); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx50); +DECLARE_FLOAT(tx51); +DECLARE_FLOAT(tx52); +DECLARE_FLOAT(tx53); +DECLARE_FLOAT(tx54); +DECLARE_FLOAT(tx55); +DECLARE_FLOAT(tx56); +DECLARE_FLOAT(tx57); +DECLARE_FLOAT(tx58); +DECLARE_FLOAT(tx59); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx60); +DECLARE_FLOAT(tx61); +DECLARE_FLOAT(tx62); +DECLARE_FLOAT(tx63); +DECLARE_FLOAT(tx64); +DECLARE_FLOAT(tx65); +DECLARE_FLOAT(tx66); +DECLARE_FLOAT(tx67); +DECLARE_FLOAT(tx68); +DECLARE_FLOAT(tx69); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx70); +DECLARE_FLOAT(tx71); +DECLARE_FLOAT(tx72); +DECLARE_FLOAT(tx73); +DECLARE_FLOAT(tx74); +DECLARE_FLOAT(tx75); +DECLARE_FLOAT(tx76); +DECLARE_FLOAT(tx77); +DECLARE_FLOAT(tx78); +DECLARE_FLOAT(tx79); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx80); +DECLARE_FLOAT(tx81); +DECLARE_FLOAT(tx82); +DECLARE_FLOAT(tx83); +DECLARE_FLOAT(tx84); +DECLARE_FLOAT(tx85); +DECLARE_FLOAT(tx86); +DECLARE_FLOAT(tx87); +DECLARE_FLOAT(tx88); +DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx9); +DECLARE_FLOAT(tx90); +DECLARE_FLOAT(tx91); +DECLARE_FLOAT(tx92); +DECLARE_FLOAT(tx93); +DECLARE_FLOAT(tx94); +DECLARE_FLOAT(tx95); +DECLARE_FLOAT(tx96); +DECLARE_FLOAT(tx97); +DECLARE_FLOAT(tx98); +DECLARE_FLOAT(tx99); #endif diff --git a/include/cando/chem/energy_functions/_Stretch_debugEvalDeclares.cc b/include/cando/chem/energy_functions/_Stretch_debugEvalDeclares.cc index 11a0f495..9547c08b 100644 --- a/include/cando/chem/energy_functions/_Stretch_debugEvalDeclares.cc +++ b/include/cando/chem/energy_functions/_Stretch_debugEvalDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _Stretch_debugEvalDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // DEFINE_EVAL struct { double x1; diff --git a/include/cando/chem/energy_functions/_Stretch_debugEvalSerialize.cc b/include/cando/chem/energy_functions/_Stretch_debugEvalSerialize.cc index d9a094c9..202f2c87 100644 --- a/include/cando/chem/energy_functions/_Stretch_debugEvalSerialize.cc +++ b/include/cando/chem/energy_functions/_Stretch_debugEvalSerialize.cc @@ -1,28 +1,3 @@ -/* - File: _Stretch_debugEvalSerialize.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // XML_EVAL node->attributeIfNotDefault("evalx1", this->eval.x1, 0.0 ); node->attributeIfNotDefault("evaly1", this->eval.y1, 0.0 ); @@ -61,3 +36,4 @@ This is an open source license for the CANDO software from Temple University, bu node->attributeIfNotDefault("evalohx2z2", this->eval.ohx2z2, 0.0 ); node->attributeIfNotDefault("evalohy2z2", this->eval.ohy2z2, 0.0 ); node->attributeIfNotDefault("evalStretchDeviation", this->eval.StretchDeviation, 0.0 ); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_Stretch_debugEvalSet.cc b/include/cando/chem/energy_functions/_Stretch_debugEvalSet.cc index b9a167a7..f6efb1d1 100644 --- a/include/cando/chem/energy_functions/_Stretch_debugEvalSet.cc +++ b/include/cando/chem/energy_functions/_Stretch_debugEvalSet.cc @@ -1,28 +1,3 @@ -/* - File: _Stretch_debugEvalSet.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // SET_EVAL EVAL_SET(x1, x1); EVAL_SET(y1, y1); @@ -61,3 +36,4 @@ This is an open source license for the CANDO software from Temple University, bu EVAL_SET(ohx2z2, ohx2z2); EVAL_SET(ohy2z2, ohy2z2); EVAL_SET(StretchDeviation, StretchDeviation); + \ No newline at end of file diff --git a/include/cando/chem/energy_functions/_Stretch_debugFiniteDifference.cc b/include/cando/chem/energy_functions/_Stretch_debugFiniteDifference.cc index 73a75b94..0f639181 100644 --- a/include/cando/chem/energy_functions/_Stretch_debugFiniteDifference.cc +++ b/include/cando/chem/energy_functions/_Stretch_debugFiniteDifference.cc @@ -1,212 +1,187 @@ -/* - File: _Stretch_debugFiniteDifference.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // FINITE_DIFFERENCE_TEST TEST_FORCE( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, r0, kb), -(delta2 + x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, r0, kb), fx1, index); TEST_FORCE( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), -(x1, delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, r0, kb), fy1, index); TEST_FORCE( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), -(x1, y1, delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, r0, kb), fz1, index); TEST_FORCE( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), -(x1, y1, z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, r0, kb), fx2, index); TEST_FORCE( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), -(x1, y1, z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, r0, kb), fy2, index); TEST_FORCE( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), -(x1, y1, z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, r0, kb), fz2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, z2, r0, kb), -(x1, y1, z1, x2, y2, z2, r0, kb), -(delta2 + x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, z2, r0, kb), dhx1x1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), -(delta2 + x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), -(-delta2 + x1, delta2 + y1, z1, x2, y2, z2, r0, kb), -(delta2 + x1, delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, delta2 + y1, z1, x2, y2, z2, r0, kb), ohx1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), -(delta2 + x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), -(-delta2 + x1, y1, delta2 + z1, x2, y2, z2, r0, kb), -(delta2 + x1, y1, delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, delta2 + z1, x2, y2, z2, r0, kb), ohx1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), -(delta2 + x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), -(-delta2 + x1, y1, z1, delta2 + x2, y2, z2, r0, kb), -(delta2 + x1, y1, z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, delta2 + x2, y2, z2, r0, kb), ohx1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), -(delta2 + x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), -(-delta2 + x1, y1, z1, x2, delta2 + y2, z2, r0, kb), -(delta2 + x1, y1, z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, delta2 + y2, z2, r0, kb), ohx1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(-delta2 + x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), -(delta2 + x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), -(-delta2 + x1, y1, z1, x2, y2, delta2 + z2, r0, kb), -(delta2 + x1, y1, z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, -delta2 + x1, y1, z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, delta2 + x1, y1, z1, x2, y2, delta2 + z2, r0, kb), ohx1z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), -(x1, y1, z1, x2, y2, z2, r0, kb), -(x1, delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, z2, r0, kb), dhy1y1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, r0, kb), -(x1, delta2 + y1, -delta2 + z1, x2, y2, z2, r0, kb), -(x1, -delta2 + y1, delta2 + z1, x2, y2, z2, r0, kb), -(x1, delta2 + y1, delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, -delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, -delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, delta2 + z1, x2, y2, z2, r0, kb), ohy1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, r0, kb), -(x1, delta2 + y1, z1, -delta2 + x2, y2, z2, r0, kb), -(x1, -delta2 + y1, z1, delta2 + x2, y2, z2, r0, kb), -(x1, delta2 + y1, z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, delta2 + x2, y2, z2, r0, kb), ohy1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, r0, kb), -(x1, delta2 + y1, z1, x2, -delta2 + y2, z2, r0, kb), -(x1, -delta2 + y1, z1, x2, delta2 + y2, z2, r0, kb), -(x1, delta2 + y1, z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, delta2 + y2, z2, r0, kb), ohy1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, r0, kb), -(x1, delta2 + y1, z1, x2, y2, -delta2 + z2, r0, kb), -(x1, -delta2 + y1, z1, x2, y2, delta2 + z2, r0, kb), -(x1, delta2 + y1, z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, -delta2 + y1, z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, delta2 + y1, z1, x2, y2, delta2 + z2, r0, kb), ohy1z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), -(x1, y1, z1, x2, y2, z2, r0, kb), -(x1, y1, delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, z2, r0, kb), dhz1z1, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, r0, kb), -(x1, y1, delta2 + z1, -delta2 + x2, y2, z2, r0, kb), -(x1, y1, -delta2 + z1, delta2 + x2, y2, z2, r0, kb), -(x1, y1, delta2 + z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, delta2 + x2, y2, z2, r0, kb), ohz1x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, r0, kb), -(x1, y1, delta2 + z1, x2, -delta2 + y2, z2, r0, kb), -(x1, y1, -delta2 + z1, x2, delta2 + y2, z2, r0, kb), -(x1, y1, delta2 + z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, delta2 + y2, z2, r0, kb), ohz1y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, r0, kb), -(x1, y1, delta2 + z1, x2, y2, -delta2 + z2, r0, kb), -(x1, y1, -delta2 + z1, x2, y2, delta2 + z2, r0, kb), -(x1, y1, delta2 + z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, -delta2 + z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, delta2 + z1, x2, y2, delta2 + z2, r0, kb), ohz1z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), -(x1, y1, z1, x2, y2, z2, r0, kb), -(x1, y1, z1, delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, z2, r0, kb), dhx2x2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, r0, kb), -(x1, y1, z1, delta2 + x2, -delta2 + y2, z2, r0, kb), -(x1, y1, z1, -delta2 + x2, delta2 + y2, z2, r0, kb), -(x1, y1, z1, delta2 + x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, delta2 + y2, z2, r0, kb), ohx2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, r0, kb), -(x1, y1, z1, delta2 + x2, y2, -delta2 + z2, r0, kb), -(x1, y1, z1, -delta2 + x2, y2, delta2 + z2, r0, kb), -(x1, y1, z1, delta2 + x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, -delta2 + x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, delta2 + x2, y2, delta2 + z2, r0, kb), ohx2z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), -(x1, y1, z1, x2, y2, z2, r0, kb), -(x1, y1, z1, x2, delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, z2, r0, kb), dhy2y2, index); TEST_OFF_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, r0, kb), -(x1, y1, z1, x2, delta2 + y2, -delta2 + z2, r0, kb), -(x1, y1, z1, x2, -delta2 + y2, delta2 + z2, r0, kb), -(x1, y1, z1, x2, delta2 + y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, -delta2 + y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, delta2 + y2, delta2 + z2, r0, kb), ohy2z2, index); TEST_DIAGONAL_HESSIAN( _evaluateEnergyOnly_Stretch, delta2*2.0, -(x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), -(x1, y1, z1, x2, y2, z2, r0, kb), -(x1, y1, z1, x2, y2, delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, -delta2 + z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, z2, r0, kb), +(ENERGY_FUNCTION, x1, y1, z1, x2, y2, delta2 + z2, r0, kb), dhz2z2, index); diff --git a/include/cando/chem/energy_functions/_Stretch_termCode.cc b/include/cando/chem/energy_functions/_Stretch_termCode.cc index 78ade4e8..3dc8abc9 100644 --- a/include/cando/chem/energy_functions/_Stretch_termCode.cc +++ b/include/cando/chem/energy_functions/_Stretch_termCode.cc @@ -1,153 +1,129 @@ -/* - File: _Stretch_termCode.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ // C-code STRETCH_SET_PARAMETER(kb); STRETCH_SET_PARAMETER(r0); STRETCH_SET_PARAMETER(I1); STRETCH_SET_PARAMETER(I2); + STRETCH_APPLY_ATOM_MASK(I1,I2); STRETCH_SET_POSITION(x1,I1,0); STRETCH_SET_POSITION(y1,I1,1); STRETCH_SET_POSITION(z1,I1,2); STRETCH_SET_POSITION(x2,I2,0); STRETCH_SET_POSITION(y2,I2,1); STRETCH_SET_POSITION(z2,I2,2); - tx44 = -x1; /* rule 11 */ - tx45 = -y1; /* rule 12 */ - tx46 = -z1; /* rule 13 */ - tx47 = tx44 + x2; /* rule 14 */ - tx48 = tx45 + y2; /* rule 15 */ - tx49 = tx46 + z2; /* rule 16 */ - tx50 = power2(tx47); /* rule 17 */ - tx51 = power2(tx48); /* rule 18 */ - tx52 = power2(tx49); /* rule 19 */ - tx53 = tx50 + tx51 + tx52; /* rule 20 */ - tx54 = -r0; /* rule 21 */ - tx55 = mysqrt(tx53); /* rule 22 */ - StretchDeviation = tx54 + tx55; /* rule 23 */ - tx56 = power2(StretchDeviation); /* rule 24 */ - Energy = kb*tx56; /* rule 25 */ + tx1 = -x1; /* rule 12 */ + tx2 = -y1; /* rule 13 */ + tx3 = -z1; /* rule 14 */ + tx4 = tx1 + x2; /* rule 15 */ + tx5 = tx2 + y2; /* rule 16 */ + tx6 = tx3 + z2; /* rule 17 */ + tx7 = power2(tx4); /* rule 18 */ + tx8 = power2(tx5); /* rule 19 */ + tx9 = power2(tx6); /* rule 20 */ + tx10 = tx7 + tx8 + tx9; /* rule 21 */ + tx11 = -r0; /* rule 22 */ + tx12 = mysqrt(tx10); /* rule 23 */ + StretchDeviation = tx11 + tx12; /* rule 24 */ + tx13 = power2(StretchDeviation); /* rule 25 */ + Energy = kb*tx13; /* rule 26 */ STRETCH_ENERGY_ACCUMULATE(Energy); #ifdef STRETCH_CALC_FORCE //[ if ( calcForce ) { - tx57 = StretchDeviation; /* rule 29 */ - tx58 = reciprocal(tx55); /* rule 30 */ - gx1 = -2.*kb*tx47*tx57*tx58; /* rule 31 */ - fx1 = -gx1; /* rule 32 */ + tx14 = StretchDeviation; /* rule 30 */ + tx15 = reciprocal(tx12); /* rule 31 */ + gx1 = -2.*kb*tx14*tx15*tx4; /* rule 32 */ + fx1 = -gx1; /* rule 33 */ STRETCH_FORCE_ACCUMULATE(I1, 0, fx1 ); - gy1 = -2.*kb*tx48*tx57*tx58; /* rule 34 */ - fy1 = -gy1; /* rule 35 */ + gy1 = -2.*kb*tx14*tx15*tx5; /* rule 35 */ + fy1 = -gy1; /* rule 36 */ STRETCH_FORCE_ACCUMULATE(I1, 1, fy1 ); - gz1 = -2.*kb*tx49*tx57*tx58; /* rule 37 */ - fz1 = -gz1; /* rule 38 */ + gz1 = -2.*kb*tx14*tx15*tx6; /* rule 38 */ + fz1 = -gz1; /* rule 39 */ STRETCH_FORCE_ACCUMULATE(I1, 2, fz1 ); - gx2 = 2.*kb*tx47*tx57*tx58; /* rule 40 */ - fx2 = -gx2; /* rule 41 */ + gx2 = 2.*kb*tx14*tx15*tx4; /* rule 41 */ + fx2 = -gx2; /* rule 42 */ STRETCH_FORCE_ACCUMULATE(I2, 0, fx2 ); - gy2 = 2.*kb*tx48*tx57*tx58; /* rule 43 */ - fy2 = -gy2; /* rule 44 */ + gy2 = 2.*kb*tx14*tx15*tx5; /* rule 44 */ + fy2 = -gy2; /* rule 45 */ STRETCH_FORCE_ACCUMULATE(I2, 1, fy2 ); - gz2 = 2.*kb*tx49*tx57*tx58; /* rule 46 */ - fz2 = -gz2; /* rule 47 */ + gz2 = 2.*kb*tx14*tx15*tx6; /* rule 47 */ + fz2 = -gz2; /* rule 48 */ STRETCH_FORCE_ACCUMULATE(I2, 2, fz2 ); #ifdef STRETCH_CALC_DIAGONAL_HESSIAN //[ if ( calcDiagonalHessian ) { - tx87 = tx53; /* rule 51 */ - tx88 = tx58; /* rule 52 */ - tx89 = reciprocal(tx87); /* rule 53 */ - tx59 = tx88*tx89; /* rule 54 */ - tx60 = tx89; /* rule 55 */ - tx61 = 2.*kb*tx57*tx88; /* rule 56 */ - tx62 = -2.*kb*tx50*tx57*tx59; /* rule 57 */ - tx63 = 2.*kb*tx50*tx60; /* rule 58 */ - dhx1x1 = tx61 + tx62 + tx63; /* rule 59 */ + tx44 = tx10; /* rule 52 */ + tx45 = tx15; /* rule 53 */ + tx46 = reciprocal(tx44); /* rule 54 */ + tx16 = tx45*tx46; /* rule 55 */ + tx17 = tx46; /* rule 56 */ + tx18 = 2.*kb*tx14*tx45; /* rule 57 */ + tx19 = -2.*kb*tx14*tx16*tx7; /* rule 58 */ + tx20 = 2.*kb*tx17*tx7; /* rule 59 */ + dhx1x1 = tx18 + tx19 + tx20; /* rule 60 */ STRETCH_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, dhx1x1); - tx64 = -2.*kb*tx51*tx57*tx59; /* rule 61 */ - tx65 = 2.*kb*tx51*tx60; /* rule 62 */ - dhy1y1 = tx61 + tx64 + tx65; /* rule 63 */ + tx21 = -2.*kb*tx14*tx16*tx8; /* rule 62 */ + tx22 = 2.*kb*tx17*tx8; /* rule 63 */ + dhy1y1 = tx18 + tx21 + tx22; /* rule 64 */ STRETCH_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, dhy1y1); - tx66 = -2.*kb*tx52*tx57*tx59; /* rule 65 */ - tx67 = 2.*kb*tx52*tx60; /* rule 66 */ - dhz1z1 = tx61 + tx66 + tx67; /* rule 67 */ + tx23 = -2.*kb*tx14*tx16*tx9; /* rule 66 */ + tx24 = 2.*kb*tx17*tx9; /* rule 67 */ + dhz1z1 = tx18 + tx23 + tx24; /* rule 68 */ STRETCH_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, dhz1z1); - dhx2x2 = dhx1x1; /* rule 69 */ + dhx2x2 = dhx1x1; /* rule 70 */ STRETCH_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, dhx2x2); - dhy2y2 = dhy1y1; /* rule 71 */ + dhy2y2 = dhy1y1; /* rule 72 */ STRETCH_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, dhy2y2); - dhz2z2 = dhz1z1; /* rule 73 */ + dhz2z2 = dhz1z1; /* rule 74 */ STRETCH_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, dhz2z2); #ifdef STRETCH_CALC_OFF_DIAGONAL_HESSIAN //[ if ( calcOffDiagonalHessian ) { - tx68 = -2.*kb*tx47*tx48*tx57*tx59; /* rule 77 */ - tx69 = 2.*kb*tx47*tx48*tx60; /* rule 78 */ - ohx1y1 = tx68 + tx69; /* rule 79 */ + tx25 = -2.*kb*tx14*tx16*tx4*tx5; /* rule 78 */ + tx26 = 2.*kb*tx17*tx4*tx5; /* rule 79 */ + ohx1y1 = tx25 + tx26; /* rule 80 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1); - tx70 = -2.*kb*tx47*tx49*tx57*tx59; /* rule 81 */ - tx71 = 2.*kb*tx47*tx49*tx60; /* rule 82 */ - ohx1z1 = tx70 + tx71; /* rule 83 */ + tx27 = -2.*kb*tx14*tx16*tx4*tx6; /* rule 82 */ + tx28 = 2.*kb*tx17*tx4*tx6; /* rule 83 */ + ohx1z1 = tx27 + tx28; /* rule 84 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 2, ohx1z1); - tx72 = -2.*kb*tx57*tx88; /* rule 85 */ - tx73 = 2.*kb*tx50*tx57*tx59; /* rule 86 */ - tx74 = -2.*kb*tx50*tx60; /* rule 87 */ - ohx1x2 = tx72 + tx73 + tx74; /* rule 88 */ + tx29 = -2.*kb*tx14*tx45; /* rule 86 */ + tx30 = 2.*kb*tx14*tx16*tx7; /* rule 87 */ + tx31 = -2.*kb*tx17*tx7; /* rule 88 */ + ohx1x2 = tx29 + tx30 + tx31; /* rule 89 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, ohx1x2); - tx75 = 2.*kb*tx47*tx48*tx57*tx59; /* rule 90 */ - tx76 = -2.*kb*tx47*tx48*tx60; /* rule 91 */ - ohx1y2 = tx75 + tx76; /* rule 92 */ + tx32 = 2.*kb*tx14*tx16*tx4*tx5; /* rule 91 */ + tx33 = -2.*kb*tx17*tx4*tx5; /* rule 92 */ + ohx1y2 = tx32 + tx33; /* rule 93 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2); - tx77 = 2.*kb*tx47*tx49*tx57*tx59; /* rule 94 */ - tx78 = -2.*kb*tx47*tx49*tx60; /* rule 95 */ - ohx1z2 = tx77 + tx78; /* rule 96 */ + tx34 = 2.*kb*tx14*tx16*tx4*tx6; /* rule 95 */ + tx35 = -2.*kb*tx17*tx4*tx6; /* rule 96 */ + ohx1z2 = tx34 + tx35; /* rule 97 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 2, ohx1z2); - tx79 = -2.*kb*tx48*tx49*tx57*tx59; /* rule 98 */ - tx80 = 2.*kb*tx48*tx49*tx60; /* rule 99 */ - ohy1z1 = tx79 + tx80; /* rule 100 */ + tx36 = -2.*kb*tx14*tx16*tx5*tx6; /* rule 99 */ + tx37 = 2.*kb*tx17*tx5*tx6; /* rule 100 */ + ohy1z1 = tx36 + tx37; /* rule 101 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1); - ohy1x2 = ohx1y2; /* rule 102 */ + ohy1x2 = ohx1y2; /* rule 103 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2); - tx81 = 2.*kb*tx51*tx57*tx59; /* rule 104 */ - tx82 = -2.*kb*tx51*tx60; /* rule 105 */ - ohy1y2 = tx72 + tx81 + tx82; /* rule 106 */ + tx38 = 2.*kb*tx14*tx16*tx8; /* rule 105 */ + tx39 = -2.*kb*tx17*tx8; /* rule 106 */ + ohy1y2 = tx29 + tx38 + tx39; /* rule 107 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2); - tx83 = 2.*kb*tx48*tx49*tx57*tx59; /* rule 108 */ - tx84 = -2.*kb*tx48*tx49*tx60; /* rule 109 */ - ohy1z2 = tx83 + tx84; /* rule 110 */ + tx40 = 2.*kb*tx14*tx16*tx5*tx6; /* rule 109 */ + tx41 = -2.*kb*tx17*tx5*tx6; /* rule 110 */ + ohy1z2 = tx40 + tx41; /* rule 111 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 2, ohy1z2); - ohz1x2 = ohx1z2; /* rule 112 */ + ohz1x2 = ohx1z2; /* rule 113 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2); - ohz1y2 = ohy1z2; /* rule 114 */ + ohz1y2 = ohy1z2; /* rule 115 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2); - tx85 = 2.*kb*tx52*tx57*tx59; /* rule 116 */ - tx86 = -2.*kb*tx52*tx60; /* rule 117 */ - ohz1z2 = tx72 + tx85 + tx86; /* rule 118 */ + tx42 = 2.*kb*tx14*tx16*tx9; /* rule 117 */ + tx43 = -2.*kb*tx17*tx9; /* rule 118 */ + ohz1z2 = tx29 + tx42 + tx43; /* rule 119 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2); - ohx2y2 = ohx1y1; /* rule 120 */ + ohx2y2 = ohx1y1; /* rule 121 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2); - ohx2z2 = ohx1z1; /* rule 122 */ + ohx2z2 = ohx1z1; /* rule 123 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2); - ohy2z2 = ohy1z1; /* rule 124 */ + ohy2z2 = ohy1z1; /* rule 125 */ STRETCH_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2); } /*if calcOffDiagonalHessian */ #endif /* STRETCH_CALC_OFF_DIAGONAL_HESSIAN ]*/ @@ -155,3 +131,4 @@ This is an open source license for the CANDO software from Temple University, bu #endif /* STRETCH_CALC_DIAGONAL_HESSIAN ]*/ } /*calcForce */ #endif /* STRETCH_CALC_FORCE ]*/ + SKIP_term: (void)0; diff --git a/include/cando/chem/energy_functions/_Stretch_termDeclares.cc b/include/cando/chem/energy_functions/_Stretch_termDeclares.cc index b62cd987..3bdb1fe3 100644 --- a/include/cando/chem/energy_functions/_Stretch_termDeclares.cc +++ b/include/cando/chem/energy_functions/_Stretch_termDeclares.cc @@ -1,28 +1,3 @@ -/* - File: _Stretch_termDeclares.cc -*/ -/* -Open Source License -Copyright (c) 2016, Christian E. Schafmeister -Permission is hereby granted, free of charge, to any person obtaining a copy -of this software and associated documentation files (the "Software"), to deal -in the Software without restriction, including without limitation the rights -to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -copies of the Software, and to permit persons to whom the Software is -furnished to do so, subject to the following conditions: -The above copyright notice and this permission notice shall be included in -all copies or substantial portions of the Software. -THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN -THE SOFTWARE. - -This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. -*/ -/* -^- */ #if USE_EXPLICIT_DECLARES // declare variables DECLARE_FLOAT(dhx1x1); @@ -60,52 +35,52 @@ DECLARE_FLOAT(ohz1x2); DECLARE_FLOAT(ohz1y2); DECLARE_FLOAT(ohz1z2); DECLARE_FLOAT(StretchDeviation); +DECLARE_FLOAT(tx1); +DECLARE_FLOAT(tx10); +DECLARE_FLOAT(tx11); +DECLARE_FLOAT(tx12); +DECLARE_FLOAT(tx13); +DECLARE_FLOAT(tx14); +DECLARE_FLOAT(tx15); +DECLARE_FLOAT(tx16); +DECLARE_FLOAT(tx17); +DECLARE_FLOAT(tx18); +DECLARE_FLOAT(tx19); +DECLARE_FLOAT(tx2); +DECLARE_FLOAT(tx20); +DECLARE_FLOAT(tx21); +DECLARE_FLOAT(tx22); +DECLARE_FLOAT(tx23); +DECLARE_FLOAT(tx24); +DECLARE_FLOAT(tx25); +DECLARE_FLOAT(tx26); +DECLARE_FLOAT(tx27); +DECLARE_FLOAT(tx28); +DECLARE_FLOAT(tx29); +DECLARE_FLOAT(tx3); +DECLARE_FLOAT(tx30); +DECLARE_FLOAT(tx31); +DECLARE_FLOAT(tx32); +DECLARE_FLOAT(tx33); +DECLARE_FLOAT(tx34); +DECLARE_FLOAT(tx35); +DECLARE_FLOAT(tx36); +DECLARE_FLOAT(tx37); +DECLARE_FLOAT(tx38); +DECLARE_FLOAT(tx39); +DECLARE_FLOAT(tx4); +DECLARE_FLOAT(tx40); +DECLARE_FLOAT(tx41); +DECLARE_FLOAT(tx42); +DECLARE_FLOAT(tx43); DECLARE_FLOAT(tx44); DECLARE_FLOAT(tx45); DECLARE_FLOAT(tx46); -DECLARE_FLOAT(tx47); -DECLARE_FLOAT(tx48); -DECLARE_FLOAT(tx49); -DECLARE_FLOAT(tx50); -DECLARE_FLOAT(tx51); -DECLARE_FLOAT(tx52); -DECLARE_FLOAT(tx53); -DECLARE_FLOAT(tx54); -DECLARE_FLOAT(tx55); -DECLARE_FLOAT(tx56); -DECLARE_FLOAT(tx57); -DECLARE_FLOAT(tx58); -DECLARE_FLOAT(tx59); -DECLARE_FLOAT(tx60); -DECLARE_FLOAT(tx61); -DECLARE_FLOAT(tx62); -DECLARE_FLOAT(tx63); -DECLARE_FLOAT(tx64); -DECLARE_FLOAT(tx65); -DECLARE_FLOAT(tx66); -DECLARE_FLOAT(tx67); -DECLARE_FLOAT(tx68); -DECLARE_FLOAT(tx69); -DECLARE_FLOAT(tx70); -DECLARE_FLOAT(tx71); -DECLARE_FLOAT(tx72); -DECLARE_FLOAT(tx73); -DECLARE_FLOAT(tx74); -DECLARE_FLOAT(tx75); -DECLARE_FLOAT(tx76); -DECLARE_FLOAT(tx77); -DECLARE_FLOAT(tx78); -DECLARE_FLOAT(tx79); -DECLARE_FLOAT(tx80); -DECLARE_FLOAT(tx81); -DECLARE_FLOAT(tx82); -DECLARE_FLOAT(tx83); -DECLARE_FLOAT(tx84); -DECLARE_FLOAT(tx85); -DECLARE_FLOAT(tx86); -DECLARE_FLOAT(tx87); -DECLARE_FLOAT(tx88); -DECLARE_FLOAT(tx89); +DECLARE_FLOAT(tx5); +DECLARE_FLOAT(tx6); +DECLARE_FLOAT(tx7); +DECLARE_FLOAT(tx8); +DECLARE_FLOAT(tx9); #endif diff --git a/include/cando/chem/rigidBodyEnergyFunction.h b/include/cando/chem/rigidBodyEnergyFunction.h index eedb5bfe..e8fad80b 100644 --- a/include/cando/chem/rigidBodyEnergyFunction.h +++ b/include/cando/chem/rigidBodyEnergyFunction.h @@ -128,7 +128,8 @@ class RigidBodyEnergyFunction_O : public ScoringFunction_O virtual string energyTermsEnabled() override; - virtual void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian) override; + virtual void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian, + core::T_sp activeAtomMask ) override; /*! Load the coordinates in the ScoringFunction into the position vector */ virtual void loadCoordinatesIntoVector(NVector_sp pos); diff --git a/include/cando/chem/scoringFunction.h b/include/cando/chem/scoringFunction.h index 66e6efd5..8221efdd 100644 --- a/include/cando/chem/scoringFunction.h +++ b/include/cando/chem/scoringFunction.h @@ -129,7 +129,8 @@ class ScoringFunction_O : public core::CxxObject_O CL_DEFMETHOD virtual void setOptions( core::List_sp options ) = 0; CL_LISPIFY_NAME("setupHessianPreconditioner"); - CL_DEFMETHOD virtual void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian) = 0; + CL_DEFMETHOD virtual void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian, + core::T_sp activeAtomMask ) = 0; /*! Enable debugging on all scoring components */ diff --git a/include/cando/chem/sketchFunction.h b/include/cando/chem/sketchFunction.h index a36aa007..05b98dc5 100644 --- a/include/cando/chem/sketchFunction.h +++ b/include/cando/chem/sketchFunction.h @@ -174,7 +174,8 @@ class SketchFunction_O : public ScoringFunction_O CL_LISPIFY_NAME("getOutOfZPlaneComponent"); CL_DEFMETHOD EnergyOutOfZPlane_sp getOutOfZPlaneComponent() { return this->_OutOfZPlane; }; - void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian); + void setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian, + core::T_sp activeAtomMask ); /*! Enable debugging on all energy components */ diff --git a/src/chem/energyAnchorRestraint.cc b/src/chem/energyAnchorRestraint.cc index 423f839a..d9101bce 100644 --- a/src/chem/energyAnchorRestraint.cc +++ b/src/chem/energyAnchorRestraint.cc @@ -42,6 +42,12 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#define ANCHOR_RESTRAINT_APPLY_ATOM_MASK(I1) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + ) \ + ) goto SKIP_term; + EnergyAnchorRestraint::EnergyAnchorRestraint() { this->_Atom1 = nil(); @@ -128,8 +134,11 @@ void EnergyAnchorRestraint::parseFromXmlUsingAtomTable(adapt::QDomNode_sp xml, num_real _evaluateEnergyOnly_AnchorRestraint( num_real x1, num_real y1, num_real z1, num_real xa, num_real ya, num_real za, - num_real ka) + num_real ka, core::T_sp activeAtomMask ) { + IMPLEMENT_ME(); + #if 0 + MAYBE_SETUP_ACTIVE_ATOM_MASK(); #undef ANCHOR_RESTRAINT_SET_PARAMETER #define ANCHOR_RESTRAINT_SET_PARAMETER(x) {} #undef ANCHOR_RESTRAINT_SET_POSITION @@ -152,6 +161,7 @@ num_real _evaluateEnergyOnly_AnchorRestraint( #include return Energy; + #endif } @@ -177,10 +187,11 @@ string EnergyAnchorRestraint_O::beyondThresholdInteractionsAsString() -void EnergyAnchorRestraint_O::setupHessianPreconditioner( - NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) +void EnergyAnchorRestraint_O::setupHessianPreconditioner(NVector_sp nvPosition, + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -226,10 +237,6 @@ void EnergyAnchorRestraint_O::setupHessianPreconditioner( } } - - - - } @@ -334,15 +341,16 @@ num_real EnergyAnchorRestraint_O::evaluateAllComponent( ScoringFunction_sp score -void EnergyAnchorRestraint_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( - NVector_sp pos) +void EnergyAnchorRestraint_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm(NVector_sp pos, + core::T_sp activeAtomMask ) { +#if 0 + MAYBE_SETUP_ACTIVE_ATOM_MASK(); int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; - // // copy from implementAmberFunction::compareAnalyticalAndNumericalForceAndHessianTermByTerm( // @@ -400,6 +408,7 @@ void EnergyAnchorRestraint_O::compareAnalyticalAndNumericalForceAndHessianTermBy } } + #endif IMPLEMENT_ME(); // must return some sort of integer value } diff --git a/src/chem/energyAngle.cc b/src/chem/energyAngle.cc index dc561be3..f9f74bff 100644 --- a/src/chem/energyAngle.cc +++ b/src/chem/energyAngle.cc @@ -48,6 +48,13 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#define ANGLE_APPLY_ATOM_MASK(I1,I2,I3) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + && bitvectorActiveAtomMask->testBit(I3/3) \ + ) \ + ) goto SKIP_term; core::List_sp EnergyAngle::encode() const { return core::Cons_O::createList(core::Cons_O::create(INTERN_(kw,kt),core::clasp_make_double_float(this->term.kt)), @@ -193,6 +200,8 @@ num_real _evaluateEnergyOnly_Angle( num_real x3, num_real y3, num_real z3, num_real t0, num_real kt ) { + IMPLEMENT_ME(); + #if 0 #undef ANGLE_SET_PARAMETER #define ANGLE_SET_PARAMETER(x) {} #undef ANGLE_SET_POSITION @@ -226,9 +235,11 @@ num_real _evaluateEnergyOnly_Angle( fx1 = 0.0; fy1 = 0.0; fz1 = 0.0; fx2 = 0.0; fy2 = 0.0; fz2 = 0.0; fx3 = 0.0; fy3 = 0.0; fz3 = 0.0; + bool IllegalAngle = false; #include return Energy; + #endif } @@ -275,8 +286,10 @@ string str1, str2, str3, str4; void EnergyAngle_O::setupHessianPreconditioner( chem::NVector_sp nvPosition, - chem::AbstractLargeSquareMatrix_sp m ) + chem::AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -319,6 +332,7 @@ bool calcOffDiagonalHessian = true; for ( gctools::Vec0::iterator ai=this->_Terms.begin(); ai!=this->_Terms.end(); ai++ ) { + bool IllegalAngle = false; #include } } @@ -403,6 +417,7 @@ num_real EnergyAngle_O::evaluateAllComponent( ScoringFunction_sp score, } } #endif + bool IllegalAngle = false; #include if ( IllegalAngle ) { @@ -479,10 +494,12 @@ num_real EnergyAngle_O::evaluateAllComponent( ScoringFunction_sp score, void EnergyAngle_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( chem::NVector_sp pos) { -int fails = 0; -bool calcForce = true; -bool calcDiagonalHessian = true; -bool calcOffDiagonalHessian = true; + IMPLEMENT_ME(); +#if 0 + int fails = 0; + bool calcForce = true; + bool calcDiagonalHessian = true; + bool calcOffDiagonalHessian = true; // @@ -505,49 +522,49 @@ bool calcOffDiagonalHessian = true; #undef ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE #define ANGLE_OFF_DIAGONAL_HESSIAN_ACCUMULATE(i1,o1,i2,o2,v) {} - { + { #pragma clang diagnostic push #pragma GCC diagnostic ignored "-Wunused-variable" #include #pragma clang diagnostic pop - fx1 = 0.0; fy1 = 0.0; fz1 = 0.0; - fx2 = 0.0; fy2 = 0.0; fz2 = 0.0; - fx3 = 0.0; fy3 = 0.0; fz3 = 0.0; - num_real x1,y1,z1,x2,y2,z2,x3,y3,z3,kt,t0; - int I1, I2, I3,i; - gctools::Vec0::iterator ai; - for ( i=0,ai=this->_Terms.begin(); - ai!=this->_Terms.end(); ai++,i++ ) { - LOG("ai->term.kt = {}" , ai->term.kt ); - LOG("ai->term.t0 = {}" , ai->term.t0 ); - LOG("angleScale = {}" , angleScale ); - LOG("ai->x1 = {}" , pos->element(ai->term.I1 ) ); - LOG("ai->y1 = {}" , pos->element(ai->term.I1+1 ) ); - LOG("ai->z1 = {}" , pos->element(ai->term.I1+2 ) ); - LOG("ai->x2 = {}" , pos->element(ai->term.I2 ) ); - LOG("ai->y2 = {}" , pos->element(ai->term.I2+1 ) ); - LOG("ai->z2 = {}" , pos->element(ai->term.I2+2 ) ); - LOG("ai->x3 = {}" , pos->element(ai->term.I3 ) ); - LOG("ai->y3 = {}" , pos->element(ai->term.I3+1 ) ); - LOG("ai->z3 = {}" , pos->element(ai->term.I3+2 ) ); + fx1 = 0.0; fy1 = 0.0; fz1 = 0.0; + fx2 = 0.0; fy2 = 0.0; fz2 = 0.0; + fx3 = 0.0; fy3 = 0.0; fz3 = 0.0; + num_real x1,y1,z1,x2,y2,z2,x3,y3,z3,kt,t0; + int I1, I2, I3,i; + gctools::Vec0::iterator ai; + for ( i=0,ai=this->_Terms.begin(); + ai!=this->_Terms.end(); ai++,i++ ) { + LOG("ai->term.kt = {}" , ai->term.kt ); + LOG("ai->term.t0 = {}" , ai->term.t0 ); + LOG("angleScale = {}" , angleScale ); + LOG("ai->x1 = {}" , pos->element(ai->term.I1 ) ); + LOG("ai->y1 = {}" , pos->element(ai->term.I1+1 ) ); + LOG("ai->z1 = {}" , pos->element(ai->term.I1+2 ) ); + LOG("ai->x2 = {}" , pos->element(ai->term.I2 ) ); + LOG("ai->y2 = {}" , pos->element(ai->term.I2+1 ) ); + LOG("ai->z2 = {}" , pos->element(ai->term.I2+2 ) ); + LOG("ai->x3 = {}" , pos->element(ai->term.I3 ) ); + LOG("ai->y3 = {}" , pos->element(ai->term.I3+1 ) ); + LOG("ai->z3 = {}" , pos->element(ai->term.I3+2 ) ); + bool IllegalAngle = false; #include - LOG("Energy = {}" , Energy ); - LOG("x1 = {}" , x1 ); - LOG("y1 = {}" , y1 ); - LOG("z1 = {}" , z1 ); - LOG("x2 = {}" , x2 ); - LOG("y2 = {}" , y2 ); - LOG("z2 = {}" , z2 ); - LOG("x3 = {}" , x3 ); - LOG("y3 = {}" , y3 ); - LOG("z3 = {}" , z3 ); - int index = i; + LOG("Energy = {}" , Energy ); + LOG("x1 = {}" , x1 ); + LOG("y1 = {}" , y1 ); + LOG("z1 = {}" , z1 ); + LOG("x2 = {}" , x2 ); + LOG("y2 = {}" , y2 ); + LOG("z2 = {}" , z2 ); + LOG("x3 = {}" , x3 ); + LOG("y3 = {}" , y3 ); + LOG("z3 = {}" , z3 ); + int index = i; #include - } - } - - + } + } +#endif } SYMBOL_EXPORT_SC_(KeywordPkg,angle); @@ -558,6 +575,8 @@ SYMBOL_EXPORT_SC_(KeywordPkg,angle_deviation); core::List_sp EnergyAngle_O::checkForBeyondThresholdInteractionsWithPosition(chem::NVector_sp pos, double threshold) { + IMPLEMENT_ME(); +#if 0 ql::list result; #if 0 bool calcForce = false; @@ -601,6 +620,7 @@ core::List_sp EnergyAngle_O::checkForBeyondThresholdInteractionsWithPosition(che gctools::Vec0::iterator ai; for ( i=0,ai=this->_Terms.begin(); ai!=this->_Terms.end(); ai++,i++ ) { + bool IllegalAngle = false; #include if ( fabs(AngleDeviation)/t0 > threshold ) { chem::Atom_sp a1, a2, a3; @@ -617,6 +637,7 @@ core::List_sp EnergyAngle_O::checkForBeyondThresholdInteractionsWithPosition(che } } return result.cons(); +#endif } diff --git a/src/chem/energyChiralRestraint.cc b/src/chem/energyChiralRestraint.cc index 1e677086..5ba63157 100644 --- a/src/chem/energyChiralRestraint.cc +++ b/src/chem/energyChiralRestraint.cc @@ -49,7 +49,14 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { - +#define CHIRAL_RESTRAINT_APPLY_ATOM_MASK(I1,I2,I3,I4) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + && bitvectorActiveAtomMask->testBit(I3/3) \ + && bitvectorActiveAtomMask->testBit(I4/3) \ + ) \ + ) goto SKIP_term; string EnergyChiralRestraint::description() { @@ -80,6 +87,8 @@ num_real _evaluateEnergyOnly_ChiralRestraint( num_real x4, num_real y4, num_real z4, num_real K, num_real CO ) { + IMPLEMENT_ME(); + #if 0 #undef CHIRAL_RESTRAINT_SET_PARAMETER #define CHIRAL_RESTRAINT_SET_PARAMETER(x) {} #undef CHIRAL_RESTRAINT_SET_POSITION @@ -101,6 +110,7 @@ num_real _evaluateEnergyOnly_ChiralRestraint( #include return Energy; + #endif } SYMBOL_EXPORT_SC_(KeywordPkg,central_atom3); @@ -168,10 +178,11 @@ string EnergyChiralRestraint_O::beyondThresholdInteractionsAsString() -void EnergyChiralRestraint_O::setupHessianPreconditioner( - chem::NVector_sp nvPosition, - chem::AbstractLargeSquareMatrix_sp m ) +void EnergyChiralRestraint_O::setupHessianPreconditioner(chem::NVector_sp nvPosition, + chem::AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -216,9 +227,6 @@ bool calcOffDiagonalHessian = true; #include } } - - - } @@ -379,10 +387,12 @@ num_real EnergyChiralRestraint_O::evaluateAllComponent( ScoringFunction_sp score void EnergyChiralRestraint_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( chem::NVector_sp pos) { -int fails = 0; -bool calcForce = true; -bool calcDiagonalHessian = true; -bool calcOffDiagonalHessian = true; + IMPLEMENT_ME(); +#if 0 + int fails = 0; + bool calcForce = true; + bool calcDiagonalHessian = true; + bool calcOffDiagonalHessian = true; // @@ -409,37 +419,38 @@ bool calcOffDiagonalHessian = true; #define CHIRAL_RESTRAINT_OFF_DIAGONAL_HESSIAN_ACCUMULATE(i1,o1,i2,o2,v) {} - { + { #pragma clang diagnostic push #pragma GCC diagnostic ignored "-Wunused-variable" #include #pragma clang diagnostic pop - num_real x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,K, CO; - int I1, I2, I3, I4, i; - gctools::Vec0::iterator cri; - for ( i=0,cri=this->_Terms.begin(); - cri!=this->_Terms.end(); cri++,i++ ) { + num_real x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,K, CO; + int I1, I2, I3, I4, i; + gctools::Vec0::iterator cri; + for ( i=0,cri=this->_Terms.begin(); + cri!=this->_Terms.end(); cri++,i++ ) { /* Obtain all the parameters necessary to calculate */ /* the amber and forces */ #include - LOG("fx1 = {}" , fx1 ); - LOG("fy1 = {}" , fy1 ); - LOG("fz1 = {}" , fz1 ); - LOG("fx2 = {}" , fx2 ); - LOG("fy2 = {}" , fy2 ); - LOG("fz2 = {}" , fz2 ); - LOG("fx3 = {}" , fx3 ); - LOG("fy3 = {}" , fy3 ); - LOG("fz3 = {}" , fz3 ); - LOG("fx4 = {}" , fx4 ); - LOG("fy4 = {}" , fy4 ); - LOG("fz4 = {}" , fz4 ); - int index = i; + LOG("fx1 = {}" , fx1 ); + LOG("fy1 = {}" , fy1 ); + LOG("fz1 = {}" , fz1 ); + LOG("fx2 = {}" , fx2 ); + LOG("fy2 = {}" , fy2 ); + LOG("fz2 = {}" , fz2 ); + LOG("fx3 = {}" , fx3 ); + LOG("fy3 = {}" , fy3 ); + LOG("fz3 = {}" , fz3 ); + LOG("fx4 = {}" , fx4 ); + LOG("fy4 = {}" , fy4 ); + LOG("fz4 = {}" , fz4 ); + int index = i; #include - } - } + } + } +#endif } diff --git a/src/chem/energyDihedral.cc b/src/chem/energyDihedral.cc index 987c49e4..9ff86f57 100644 --- a/src/chem/energyDihedral.cc +++ b/src/chem/energyDihedral.cc @@ -51,6 +51,13 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#define DIHEDRAL_APPLY_ATOM_MASK(I1,I2,I3,I4) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + && bitvectorActiveAtomMask->testBit(I3/3) \ + && bitvectorActiveAtomMask->testBit(I4/3)) \ + ) goto SKIP_term; core::List_sp EnergyDihedral::encode() const { ql::list result; @@ -309,6 +316,8 @@ num_real _evaluateEnergyOnly_Dihedral( num_real V, num_real DN, int IN, num_real cosPhase, num_real sinPhase ) { + IMPLEMENT_ME(); +#if 0 num_real EraseLinearDihedral; num_real SinNPhi, CosNPhi; @@ -344,6 +353,7 @@ num_real _evaluateEnergyOnly_Dihedral( #include return Energy; +#endif } @@ -455,8 +465,10 @@ core::List_sp EnergyDihedral_O::lookupDihedralTerms(AtomTable_sp atomTable, Atom void EnergyDihedral_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -466,6 +478,8 @@ void EnergyDihedral_O::setupHessianPreconditioner( // // ----------------------- +#undef ZERO_SMALL_LEN +#define ZERO_SMALL_LEN(RL,L) {double fabs_ = fabs(L); int cmp = (fabs_ < TENM3); RL = cmp ? 0.0 : RL; } #undef DIHEDRAL_SET_PARAMETER #define DIHEDRAL_SET_PARAMETER(x) {x=di->term.x;} #undef DIHEDRAL_SET_POSITION @@ -497,6 +511,7 @@ void EnergyDihedral_O::setupHessianPreconditioner( num_real x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; num_real EraseLinearDihedral; int I1, I2, I3, I4, IN; +#define VEC_CONST(v) v #undef DO_sinNPhiCosNPhi #define DO_sinNPhiCosNPhi(IN,SinNPhi,CosNPhi,SinPhi,CosPhi) sinNPhiCosNPhi(IN,SinNPhi,CosNPhi,SinPhi,CosPhi) num_real sinPhase, cosPhase, SinNPhi, CosNPhi; @@ -505,8 +520,6 @@ void EnergyDihedral_O::setupHessianPreconditioner( #include } } - - } num_real EnergyDihedral_O::evaluateAllComponentSingle( @@ -681,6 +694,8 @@ num_real EnergyDihedral_O::evaluateAllComponentSingle( void EnergyDihedral_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( NVector_sp pos) { + IMPLEMENT_ME(); + #if 0 int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; @@ -811,7 +826,7 @@ void EnergyDihedral_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( #include } } - +#endif } @@ -843,6 +858,7 @@ SYMBOL_EXPORT_SC_(KeywordPkg,atom3); SYMBOL_EXPORT_SC_(KeywordPkg,atom4); SYMBOL_EXPORT_SC_(KeywordPkg,coordinates); SYMBOL_EXPORT_SC_(KeywordPkg,indices); +SYMBOL_EXPORT_SC_(KeywordPkg,simd_index); CL_DEFMETHOD core::List_sp EnergyDihedral_O::extract_vectors_as_alist() const{ size_t size = this->_Terms.size(); @@ -963,8 +979,8 @@ EnergyDihedral_sp EnergyDihedral_O::copyFilter(core::T_sp keepInteraction) { #define VREAL8_WIDTH 8 typedef double real; -typedef real real8 __attribute__((vector_size(8*VREAL8_WIDTH))); -typedef int64_t int8 __attribute__((vector_size(8*VREAL8_WIDTH))); +typedef real real8 __attribute__((vector_size(8*VREAL8_WIDTH))) __attribute__((aligned(4))); +typedef int64_t int8 __attribute__((vector_size(8*VREAL8_WIDTH))) __attribute__((aligned(4))); num_real EnergyDihedral_O::evaluateAllComponentSimd8( gctools::Vec0::iterator di_start8, @@ -980,6 +996,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd8( gc::Nilable dvec, core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); if ( this->_DebugEnergy ) { LOG_ENERGY_CLEAR(); @@ -1006,40 +1023,102 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd8( #define DIHEDRAL_CALC_FORCE #define DIHEDRAL_CALC_DIAGONAL_HESSIAN #define DIHEDRAL_CALC_OFF_DIAGONAL_HESSIAN + +#undef VEC_CONST +#define VEC_CONST(x) VEC8(x) + int8 bmask; + real8 mask1 = VEC_CONST(1.0); + real8 mask; + int8 I1_; + int8 I2_; + int8 I3_; + int8 I4_; + +#undef DIHEDRAL_APPLY_ATOM_MASK +#define DIHEDRAL_APPLY_ATOM_MASK(I1,I2,I3,I4) \ + if (hasActiveAtomMask) { \ + I1_ = I1/3; \ + I2_ = I2/3; \ + I3_ = I3/3; \ + I4_ = I4/3; \ + bmask = { \ + (bitvectorActiveAtomMask->testBit(I1_[0]) \ + && bitvectorActiveAtomMask->testBit(I2_[0]) \ + && bitvectorActiveAtomMask->testBit(I3_[0]) \ + && bitvectorActiveAtomMask->testBit(I4_[0])), \ + (bitvectorActiveAtomMask->testBit(I1_[1]) \ + && bitvectorActiveAtomMask->testBit(I2_[1]) \ + && bitvectorActiveAtomMask->testBit(I3_[1]) \ + && bitvectorActiveAtomMask->testBit(I4_[1])), \ + (bitvectorActiveAtomMask->testBit(I1_[2]) \ + && bitvectorActiveAtomMask->testBit(I2_[2]) \ + && bitvectorActiveAtomMask->testBit(I3_[2]) \ + && bitvectorActiveAtomMask->testBit(I4_[2])),\ + (bitvectorActiveAtomMask->testBit(I1_[3]) \ + && bitvectorActiveAtomMask->testBit(I2_[3]) \ + && bitvectorActiveAtomMask->testBit(I3_[3]) \ + && bitvectorActiveAtomMask->testBit(I4_[3])), \ + (bitvectorActiveAtomMask->testBit(I1_[4]) \ + && bitvectorActiveAtomMask->testBit(I2_[4]) \ + && bitvectorActiveAtomMask->testBit(I3_[4]) \ + && bitvectorActiveAtomMask->testBit(I4_[4])), \ + (bitvectorActiveAtomMask->testBit(I1_[5]) \ + && bitvectorActiveAtomMask->testBit(I2_[5]) \ + && bitvectorActiveAtomMask->testBit(I3_[5]) \ + && bitvectorActiveAtomMask->testBit(I4_[5])), \ + (bitvectorActiveAtomMask->testBit(I1_[6]) \ + && bitvectorActiveAtomMask->testBit(I2_[6]) \ + && bitvectorActiveAtomMask->testBit(I3_[6]) \ + && bitvectorActiveAtomMask->testBit(I4_[6])), \ + (bitvectorActiveAtomMask->testBit(I1_[7]) \ + && bitvectorActiveAtomMask->testBit(I2_[7]) \ + && bitvectorActiveAtomMask->testBit(I3_[7]) \ + && bitvectorActiveAtomMask->testBit(I4_[7])) \ + };\ + if (!(bmask[0]|| bmask[1]|| bmask[2]|| bmask[3]|| bmask[4]|| bmask[5]|| bmask[6]|| bmask[7])) goto SKIP_term_past_linear_dihedral_test; \ + mask = (bmask ? 1.0 : 0.0); \ + /*printf("%s:%d:%s mask = %f,%f,%f,%f,%f,%f,%f,%f\n", __FILE__, __LINE__, __FUNCTION__, mask[0], mask[1], mask[2], mask[3], mask[4], mask[5], mask[6], mask[7] ); */\ + } \ + else { \ + mask = { 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0 }; \ + } + + + #undef DIHEDRAL_SET_PARAMETER #define DIHEDRAL_SET_PARAMETER(x) {x={ di[0].term.x, di[1].term.x, di[2].term.x, di[3].term.x, di[4].term.x, di[5].term.x, di[6].term.x, di[7].term.x };} #undef DIHEDRAL_SET_POSITION #define DIHEDRAL_SET_POSITION(x,ii,of) {x={ pos->element(ii[0]+of), pos->element(ii[1]+of), pos->element(ii[2]+of), pos->element(ii[3]+of), pos->element(ii[4]+of), pos->element(ii[5]+of), pos->element(ii[6]+of), pos->element(ii[7]+of) }; } #undef DIHEDRAL_ENERGY_ACCUMULATE -#define DIHEDRAL_ENERGY_ACCUMULATE(e) totalEnergy += (e[0]+e[1]+e[2]+e[3]+e[4]+e[5]+e[6]+e[7]); +#define DIHEDRAL_ENERGY_ACCUMULATE(e) totalEnergy += (e[0]*mask[0]+e[1]*mask[1]+e[2]*mask[2]+e[3]*mask[3]+e[4]*mask[4]+e[5]*mask[5]+e[6]*mask[6]+e[7]*mask[7]); #undef DIHEDRAL_FORCE_ACCUMULATE #undef DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE #undef DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE #undef ONE_ForceAcc -#define ONE_ForceAcc(i,o,v) force->setElement((i)+(o),(v)+force->getElement((i)+(o))); +#define ONE_ForceAcc(IDX,i,o,v) force->setElement((i)+(o),(v)*mask[IDX]+force->getElement((i)+(o))); #undef DIHEDRAL_FORCE_ACCUMULATE #define DIHEDRAL_FORCE_ACCUMULATE(I,O,V) { \ if (hasForce) { \ - ONE_ForceAcc(I[0],O,V[0]); \ - ONE_ForceAcc(I[1],O,V[1]); \ - ONE_ForceAcc(I[2],O,V[2]); \ - ONE_ForceAcc(I[3],O,V[3]); \ - ONE_ForceAcc(I[4],O,V[4]); \ - ONE_ForceAcc(I[5],O,V[5]); \ - ONE_ForceAcc(I[6],O,V[6]); \ - ONE_ForceAcc(I[7],O,V[7]); \ + ONE_ForceAcc(0,I[0],O,V[0]); \ + ONE_ForceAcc(1,I[1],O,V[1]); \ + ONE_ForceAcc(2,I[2],O,V[2]); \ + ONE_ForceAcc(3,I[3],O,V[3]); \ + ONE_ForceAcc(4,I[4],O,V[4]); \ + ONE_ForceAcc(5,I[5],O,V[5]); \ + ONE_ForceAcc(6,I[6],O,V[6]); \ + ONE_ForceAcc(7,I[7],O,V[7]); \ }} #undef ONE_OffDiagHessAcc_hasHessian -#define ONE_OffDiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]); +#define ONE_OffDiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]*mask[vi]); #undef ONE_OffDiagHessAcc_hasHdAndD #define ONE_OffDiagHessAcc_hasHdAndD(vi,i1,o1,i2,o2,v) {\ - hdvec->addToElement((i1[vi])+(o1),v[vi]*dvec->element((i2[vi])+(o2)));\ - hdvec->addToElement((i2[vi])+(o2),v[vi]*dvec->element((i1[vi])+(o1)));\ -} + hdvec->addToElement((i1[vi])+(o1),v[vi]*mask[vi]*dvec->element((i2[vi])+(o2)));\ + hdvec->addToElement((i2[vi])+(o2),v[vi]*mask[vi]*dvec->element((i1[vi])+(o1)));\ + } #undef ONE_DiagHessAcc_hasHessian -#define ONE_DiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]); +#define ONE_DiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]*mask[vi]); #undef ONE_DiagHessAcc_hasHdAndD -#define ONE_DiagHessAcc_hasHdAndD(vi,i1,o1,i2,o2,v) hdvec->addToElement((i1[vi])+(o1),v[vi]*dvec->element((i1[vi])+(o1))); +#define ONE_DiagHessAcc_hasHdAndD(vi,i1,o1,i2,o2,v) hdvec->addToElement((i1[vi])+(o1),v[vi]*mask[vi]*dvec->element((i1[vi])+(o1))); #undef DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE #define DIHEDRAL_DIAGONAL_HESSIAN_ACCUMULATE(i1,o1,i2,o2,v) { \ @@ -1063,7 +1142,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd8( ONE_DiagHessAcc_hasHdAndD(6,i1,o1,i2,o2,v); \ ONE_DiagHessAcc_hasHdAndD(7,i1,o1,i2,o2,v); \ } \ -} + } #undef DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE #define DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(i1,o1,i2,o2,v) { \ if (hasHessian) { \ @@ -1086,7 +1165,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd8( ONE_OffDiagHessAcc_hasHdAndD(6,i1,o1,i2,o2,v); \ ONE_OffDiagHessAcc_hasHdAndD(7,i1,o1,i2,o2,v); \ } \ -} + } #pragma clang diagnostic push #pragma GCC diagnostic ignored "-Wunused-variable" #undef DECLARE_FLOAT @@ -1108,17 +1187,17 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd8( fx4 = VEC_CONST(0.0); fy4 = VEC_CONST(0.0); fz4 = VEC_CONST(0.0); - real8 x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; - real8 EraseLinearDihedral; - int8 I1, I2, I3, I4, IN; - real8 sinPhase, cosPhase, SinNPhi, CosNPhi; + real8 x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; + real8 EraseLinearDihedral; + int8 I1, I2, I3, I4, IN; + real8 sinPhase, cosPhase, SinNPhi, CosNPhi; #undef ONE_sinNPhiCosNPhi #define ONE_sinNPhiCosNPhi(INI,IN,SinNPhi,CosNPhi,SinPhi,CosPhi) {\ real tSinNPhi, tCosNPhi; \ sinNPhiCosNPhi(IN[INI],tSinNPhi,tCosNPhi,SinPhi[INI],CosPhi[INI]); \ SinNPhi[INI] = tSinNPhi; CosNPhi[INI] = tCosNPhi; \ -} + } #undef DO_sinNPhiCosNPhi #define DO_sinNPhiCosNPhi(IN,SinNPhi,CosNPhi,SinPhi,CosPhi) { \ @@ -1130,45 +1209,49 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd8( ONE_sinNPhiCosNPhi(5,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ ONE_sinNPhiCosNPhi(6,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ ONE_sinNPhiCosNPhi(7,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ -} + } - gctools::Vec0::iterator di; - int i=0; - for ( di=di_start8; di::iterator di; + int i=0; + for ( di=di_start8; di #undef SIMD #undef MAYBE_ERROR_LINEAR_DIHEDRAL #define MAYBE_ERROR_LINEAR_DIHEDRAL(IDX,di,I1,I2,I3,I4) { \ - if ( EraseLinearDihedral[IDX] == 0.0 ) { \ + if ( EraseLinearDihedral[IDX] == 0.0 && bmask[IDX] ) { \ ERROR(chem::_sym_LinearDihedralError, \ core::Cons_O::createList(kw::_sym_atoms,core::Cons_O::createList(di[IDX]._Atom1,\ di[IDX]._Atom2,\ di[IDX]._Atom3,\ di[IDX]._Atom4 ), \ + kw::_sym_simd_index, core::make_fixnum(IDX), \ kw::_sym_coordinates,pos, \ kw::_sym_indices,core::Cons_O::createList(core::make_fixnum(I1[IDX]), core::make_fixnum(I2[IDX]), core::make_fixnum(I3[IDX]), core::make_fixnum(I4[IDX])))); \ }} - MAYBE_ERROR_LINEAR_DIHEDRAL(0,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(1,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(2,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(3,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(4,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(5,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(6,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(7,di,I1,I2,I3,I4); - + MAYBE_ERROR_LINEAR_DIHEDRAL(0,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(1,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(2,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(3,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(4,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(5,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(6,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(7,di,I1,I2,I3,I4); + + // If no dihedrals were calculated then we skip all linear dihedral tests + SKIP_term_past_linear_dihedral_test: (void)0; + #if TURN_ENERGY_FUNCTION_DEBUG_ON //[ - di->_calcForce = calcForce; - di->_calcDiagonalHessian = calcDiagonalHessian; - di->_calcOffDiagonalHessian = calcOffDiagonalHessian; + di->_calcForce = calcForce; + di->_calcDiagonalHessian = calcDiagonalHessian; + di->_calcOffDiagonalHessian = calcOffDiagonalHessian; #undef EVAL_SET #define EVAL_SET(var,val) { di->eval.var=val;}; #include #endif //] - i += VREAL8_WIDTH; - } + i += VREAL8_WIDTH; + } if ( this->_DebugEnergy ) { LOG_ENERGY(("%s }\n") , this->className()); @@ -1203,6 +1286,8 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( gc::Nilable dvec, core::T_sp activeAtomMask ) { + IMPLEMENT_ME(); +#if 0 MAYBE_SETUP_ACTIVE_ATOM_MASK(); if ( this->_DebugEnergy ) { LOG_ENERGY_CLEAR(); @@ -1252,9 +1337,9 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( #define ONE_OffDiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]); #undef ONE_OffDiagHessAcc_hasHdAndD #define ONE_OffDiagHessAcc_hasHdAndD(vi,i1,o1,i2,o2,v) {\ - hdvec->addToElement((i1[vi])+(o1),v[vi]*dvec->element((i2[vi])+(o2)));\ - hdvec->addToElement((i2[vi])+(o2),v[vi]*dvec->element((i1[vi])+(o1)));\ -} + hdvec->addToElement((i1[vi])+(o1),v[vi]*dvec->element((i2[vi])+(o2)));\ + hdvec->addToElement((i2[vi])+(o2),v[vi]*dvec->element((i1[vi])+(o1)));\ + } #undef ONE_DiagHessAcc_hasHessian #define ONE_DiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]); #undef ONE_DiagHessAcc_hasHdAndD @@ -1274,7 +1359,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( ONE_DiagHessAcc_hasHdAndD(2,i1,o1,i2,o2,v); \ ONE_DiagHessAcc_hasHdAndD(3,i1,o1,i2,o2,v); \ } \ -} + } #undef DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE #define DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(i1,o1,i2,o2,v) { \ if (hasHessian) { \ @@ -1289,7 +1374,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( ONE_OffDiagHessAcc_hasHdAndD(2,i1,o1,i2,o2,v); \ ONE_OffDiagHessAcc_hasHdAndD(3,i1,o1,i2,o2,v); \ } \ -} + } #pragma clang diagnostic push #pragma GCC diagnostic ignored "-Wunused-variable" #undef DECLARE_FLOAT @@ -1311,17 +1396,17 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( fx4 = VEC_CONST(0.0); fy4 = VEC_CONST(0.0); fz4 = VEC_CONST(0.0); - real4 x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; - real4 EraseLinearDihedral; - int4 I1, I2, I3, I4, IN; - real4 sinPhase, cosPhase, SinNPhi, CosNPhi; + real4 x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; + real4 EraseLinearDihedral; + int4 I1, I2, I3, I4, IN; + real4 sinPhase, cosPhase, SinNPhi, CosNPhi; #undef ONE_sinNPhiCosNPhi #define ONE_sinNPhiCosNPhi(INI,IN,SinNPhi,CosNPhi,SinPhi,CosPhi) {\ real tSinNPhi, tCosNPhi; \ sinNPhiCosNPhi(IN[INI],tSinNPhi,tCosNPhi,SinPhi[INI],CosPhi[INI]); \ SinNPhi[INI] = tSinNPhi; CosNPhi[INI] = tCosNPhi; \ -} + } #undef DO_sinNPhiCosNPhi #define DO_sinNPhiCosNPhi(IN,SinNPhi,CosNPhi,SinPhi,CosPhi) { \ @@ -1329,11 +1414,11 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( ONE_sinNPhiCosNPhi(1,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ ONE_sinNPhiCosNPhi(2,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ ONE_sinNPhiCosNPhi(3,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ -} + } - gctools::Vec0::iterator di; - int i = 0; - for ( di=di_start4; di::iterator di; + int i = 0; + for ( di=di_start4; di #undef SIMD #undef MAYBE_ERROR_LINEAR_DIHEDRAL @@ -1348,26 +1433,27 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd4( kw::_sym_indices,core::Cons_O::createList(core::make_fixnum(I1[IDX]), core::make_fixnum(I2[IDX]), core::make_fixnum(I3[IDX]), core::make_fixnum(I4[IDX])))); \ }} - MAYBE_ERROR_LINEAR_DIHEDRAL(0,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(1,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(2,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(3,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(0,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(1,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(2,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(3,di,I1,I2,I3,I4); #if TURN_ENERGY_FUNCTION_DEBUG_ON //[ - di->_calcForce = calcForce; - di->_calcDiagonalHessian = calcDiagonalHessian; - di->_calcOffDiagonalHessian = calcOffDiagonalHessian; + di->_calcForce = calcForce; + di->_calcDiagonalHessian = calcDiagonalHessian; + di->_calcOffDiagonalHessian = calcOffDiagonalHessian; #undef EVAL_SET #define EVAL_SET(var,val) { di->eval.var=val;}; #include #endif //] - i += VREAL4_WIDTH; - } + i += VREAL4_WIDTH; + } if ( this->_DebugEnergy ) { LOG_ENERGY(("%s }\n") , this->className()); } return totalEnergy; +#endif } // @@ -1397,6 +1483,8 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd2( gc::Nilable dvec, core::T_sp activeAtomMask ) { + IMPLEMENT_ME(); +#if 0 MAYBE_SETUP_ACTIVE_ATOM_MASK(); if ( this->_DebugEnergy ) { LOG_ENERGY_CLEAR(); @@ -1444,9 +1532,9 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd2( #define ONE_OffDiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]); #undef ONE_OffDiagHessAcc_hasHdAndD #define ONE_OffDiagHessAcc_hasHdAndD(vi,i1,o1,i2,o2,v) {\ - hdvec->addToElement((i1[vi])+(o1),v[vi]*dvec->element((i2[vi])+(o2)));\ - hdvec->addToElement((i2[vi])+(o2),v[vi]*dvec->element((i1[vi])+(o1)));\ -} + hdvec->addToElement((i1[vi])+(o1),v[vi]*dvec->element((i2[vi])+(o2)));\ + hdvec->addToElement((i2[vi])+(o2),v[vi]*dvec->element((i1[vi])+(o1)));\ + } #undef ONE_DiagHessAcc_hasHessian #define ONE_DiagHessAcc_hasHessian(vi,i1,o1,i2,o2,v) hessian->addToElement((i1[vi])+(o1),(i2[vi])+(o2),v[vi]); #undef ONE_DiagHessAcc_hasHdAndD @@ -1462,7 +1550,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd2( ONE_DiagHessAcc_hasHdAndD(0,i1,o1,i2,o2,v); \ ONE_DiagHessAcc_hasHdAndD(1,i1,o1,i2,o2,v); \ } \ -} + } #undef DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE #define DIHEDRAL_OFF_DIAGONAL_HESSIAN_ACCUMULATE(i1,o1,i2,o2,v) { \ if (hasHessian) { \ @@ -1473,7 +1561,7 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd2( ONE_OffDiagHessAcc_hasHdAndD(0,i1,o1,i2,o2,v); \ ONE_OffDiagHessAcc_hasHdAndD(1,i1,o1,i2,o2,v); \ } \ -} + } #pragma clang diagnostic push #pragma GCC diagnostic ignored "-Wunused-variable" #undef DECLARE_FLOAT @@ -1495,27 +1583,27 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd2( fx4 = VEC_CONST(0.0); fy4 = VEC_CONST(0.0); fz4 = VEC_CONST(0.0); - real2 x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; - real2 EraseLinearDihedral; - int2 I1, I2, I3, I4, IN; - real2 sinPhase, cosPhase, SinNPhi, CosNPhi; + real2 x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,V,DN; + real2 EraseLinearDihedral; + int2 I1, I2, I3, I4, IN; + real2 sinPhase, cosPhase, SinNPhi, CosNPhi; #undef ONE_sinNPhiCosNPhi #define ONE_sinNPhiCosNPhi(INI,IN,SinNPhi,CosNPhi,SinPhi,CosPhi) {\ real tSinNPhi, tCosNPhi; \ sinNPhiCosNPhi(IN[INI],tSinNPhi,tCosNPhi,SinPhi[INI],CosPhi[INI]); \ SinNPhi[INI] = tSinNPhi; CosNPhi[INI] = tCosNPhi; \ -} + } #undef DO_sinNPhiCosNPhi #define DO_sinNPhiCosNPhi(IN,SinNPhi,CosNPhi,SinPhi,CosPhi) { \ ONE_sinNPhiCosNPhi(0,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ ONE_sinNPhiCosNPhi(1,IN,SinNPhi,CosNPhi,SinPhi,CosPhi); \ -} + } - gctools::Vec0::iterator di; - int i = 0; - for ( di=di_start2; di::iterator di; + int i = 0; + for ( di=di_start2; di #undef SIMD #undef MAYBE_ERROR_LINEAR_DIHEDRAL @@ -1530,24 +1618,25 @@ num_real EnergyDihedral_O::evaluateAllComponentSimd2( kw::_sym_indices,core::Cons_O::createList(core::make_fixnum(I1[IDX]), core::make_fixnum(I2[IDX]), core::make_fixnum(I3[IDX]), core::make_fixnum(I4[IDX])))); \ }} - MAYBE_ERROR_LINEAR_DIHEDRAL(0,di,I1,I2,I3,I4); - MAYBE_ERROR_LINEAR_DIHEDRAL(1,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(0,di,I1,I2,I3,I4); + MAYBE_ERROR_LINEAR_DIHEDRAL(1,di,I1,I2,I3,I4); #if TURN_ENERGY_FUNCTION_DEBUG_ON //[ - di->_calcForce = calcForce; - di->_calcDiagonalHessian = calcDiagonalHessian; - di->_calcOffDiagonalHessian = calcOffDiagonalHessian; + di->_calcForce = calcForce; + di->_calcDiagonalHessian = calcDiagonalHessian; + di->_calcOffDiagonalHessian = calcOffDiagonalHessian; #undef EVAL_SET #define EVAL_SET(var,val) { di->eval.var=val;}; #include #endif //] - i += VREAL2_WIDTH; - } + i += VREAL2_WIDTH; + } if ( this->_DebugEnergy ) { LOG_ENERGY(("%s }\n") , this->className()); } return totalEnergy; +#endif } diff --git a/src/chem/energyDihedralRestraint.cc b/src/chem/energyDihedralRestraint.cc index 84d202b4..16f3c596 100644 --- a/src/chem/energyDihedralRestraint.cc +++ b/src/chem/energyDihedralRestraint.cc @@ -47,6 +47,18 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#undef ZERO_SMALL_LEN +#define ZERO_SMALL_LEN(RL,L) {double fabs_ = fabs(L); int cmp = (fabs_ < TENM3); RL = cmp ? 0.0 : RL; } + +#define IMPROPER_RESTRAINT_APPLY_ATOM_MASK(I1,I2,I3,I4) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + && bitvectorActiveAtomMask->testBit(I3/3) \ + && bitvectorActiveAtomMask->testBit(I4/3)) \ + ) goto SKIP_term; + + core::List_sp EnergyDihedralRestraint::encode() const { return core::Cons_O::create(core::Cons_O::create(INTERN_(kw,k),core::clasp_make_double_float(this->term.K)), core::Cons_O::create(core::Cons_O::create(INTERN_(kw,U),core::clasp_make_double_float(this->term.U)), @@ -83,6 +95,8 @@ num_real _evaluateEnergyOnly_ImproperRestraint( num_real x4, num_real y4, num_real z4, num_real K, num_real L, num_real U ) { + IMPLEMENT_ME(); + #if 0 num_real EraseLinearDihedral; num_real UShift, PhiShift; bool RestraintActive; @@ -110,6 +124,7 @@ bool RestraintActive; #include return Energy; + #endif } @@ -166,8 +181,10 @@ string EnergyDihedralRestraint_O::beyondThresholdInteractionsAsString() void EnergyDihedralRestraint_O::setupHessianPreconditioner( chem::NVector_sp nvPosition, - chem::AbstractLargeSquareMatrix_sp m ) + chem::AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -416,6 +433,8 @@ num_real EnergyDihedralRestraint_O::evaluateAllComponent( ScoringFunction_sp sco void EnergyDihedralRestraint_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm(chem::NVector_sp pos) { + IMPLEMENT_ME(); + #if 0 int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; @@ -467,7 +486,7 @@ void EnergyDihedralRestraint_O::compareAnalyticalAndNumericalForceAndHessianTerm } } - +#endif } @@ -475,6 +494,8 @@ void EnergyDihedralRestraint_O::compareAnalyticalAndNumericalForceAndHessianTerm int EnergyDihedralRestraint_O::checkForBeyondThresholdInteractions( stringstream& info, chem::NVector_sp pos ) { + IMPLEMENT_ME(); + #if 0 int fails = 0; this->_BeyondThresholdTerms.clear(); @@ -540,6 +561,7 @@ int EnergyDihedralRestraint_O::checkForBeyondThresholdInteractions( } } return fails; + #endif } EnergyDihedralRestraint_sp EnergyDihedralRestraint_O::copyFilter(core::T_sp keepInteraction) { diff --git a/src/chem/energyFunction.cc b/src/chem/energyFunction.cc index c3563131..6c448b9e 100644 --- a/src/chem/energyFunction.cc +++ b/src/chem/energyFunction.cc @@ -443,23 +443,24 @@ class FiniteDifferenceMismatch { // void EnergyFunction_O::setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { m->fill(0.0); if (this->_Stretch->isEnabled()) - this->_Stretch->setupHessianPreconditioner(nvPosition, m ); + this->_Stretch->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); if (this->_Angle->isEnabled()) - this->_Angle->setupHessianPreconditioner(nvPosition, m ); + this->_Angle->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); if (this->_Dihedral->isEnabled()) - this->_Dihedral->setupHessianPreconditioner(nvPosition, m ); + this->_Dihedral->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); // Nonbond doesn't contribute to hessian preconditioner // this->_Nonbond->setupHessianPreconditioner(nvPosition, m ); if (this->_ChiralRestraint->isEnabled()) - this->_ChiralRestraint->setupHessianPreconditioner(nvPosition, m ); + this->_ChiralRestraint->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); if (this->_AnchorRestraint->isEnabled()) - this->_AnchorRestraint->setupHessianPreconditioner(nvPosition, m ); + this->_AnchorRestraint->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); if (this->_DihedralRestraint->isEnabled()) - this->_DihedralRestraint->setupHessianPreconditioner(nvPosition, m ); + this->_DihedralRestraint->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); // this->_FixedNonbondRestraint->setupHessianPreconditioner(nvPosition, m ); } @@ -679,7 +680,8 @@ double EnergyFunction_O::evaluateAll( NVector_sp pos, int EnergyFunction_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( NVector_sp pos) { int fails = 0; - + IMPLEMENT_ME(); + #if 0 { this->_Stretch->compareAnalyticalAndNumericalForceAndHessianTermByTerm(pos); this->_Angle->compareAnalyticalAndNumericalForceAndHessianTermByTerm(pos); @@ -695,6 +697,7 @@ int EnergyFunction_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( NV component->compareAnalyticalAndNumericalForceAndHessianTermByTerm(pos); } } + #endif return fails; } diff --git a/src/chem/energyNonbond.cc b/src/chem/energyNonbond.cc index ae4d32b1..7f815b68 100644 --- a/src/chem/energyNonbond.cc +++ b/src/chem/energyNonbond.cc @@ -61,6 +61,13 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#define NONBOND_APPLY_ATOM_MASK(I1,I2) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + ) \ + ) goto SKIP_term; + /* No periodic boundary conditons/bounding-box is used in this code. So make these macros do nothing. See energyPeriodicBoundaryConditionsNonbond.cc for counter-example. @@ -183,10 +190,12 @@ double EnergyNonbond::getDistance() num_real _evaluateEnergyOnly_Nonbond(ScoringFunction_sp score, - num_real x1, num_real y1, num_real z1, - num_real x2, num_real y2, num_real z2, - num_real dA, num_real dC, num_real dQ1Q2) + num_real x1, num_real y1, num_real z1, + num_real x2, num_real y2, num_real z2, + num_real dA, num_real dC, num_real dQ1Q2) { + IMPLEMENT_ME(); + #if 0 #undef NONBOND_SET_PARAMETER #define NONBOND_SET_PARAMETER(x) {} #undef NONBOND_SET_POSITION @@ -213,6 +222,7 @@ num_real _evaluateEnergyOnly_Nonbond(ScoringFunction_sp score, #include return Energy; + #endif } @@ -253,7 +263,8 @@ void EnergyNonbond_O::dumpTerms(core::HashTable_sp atomTypes) void EnergyNonbond_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { SIMPLE_ERROR("Nonbond term isn't used when calculating setupHessianPreconditioner but it was called!!! only the bonded components of energy are used for the precondition to keep it sparse"); } @@ -788,6 +799,8 @@ CL_DEFMETHOD void EnergyNonbond_O::expandExcludedAtomsToTerms() void EnergyNonbond_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm(ScoringFunction_sp score, NVector_sp pos) { + IMPLEMENT_ME(); +#if 0 int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; @@ -839,6 +852,7 @@ void EnergyNonbond_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm(Sco } } +#endif } SYMBOL_EXPORT_SC_(KeywordPkg,nonbond); diff --git a/src/chem/energyOutOfZPlane.cc b/src/chem/energyOutOfZPlane.cc index 485b472a..6be12e78 100644 --- a/src/chem/energyOutOfZPlane.cc +++ b/src/chem/energyOutOfZPlane.cc @@ -72,6 +72,8 @@ num_real _evaluateEnergyOnly_Oozp( num_real za, num_real kb) { + SIMPLE_ERROR("Fix this function"); +#if 0 // commented out #undef OOZP_SET_PARAMETER #define OOZP_SET_PARAMETER(x) {} #undef OOZP_SET_POSITION @@ -94,6 +96,7 @@ num_real _evaluateEnergyOnly_Oozp( #include return Energy; +#endif } @@ -140,8 +143,12 @@ string EnergyOutOfZPlane_O::beyondThresholdInteractionsAsString() void EnergyOutOfZPlane_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); + SIMPLE_ERROR("Fix this function"); +#if 0 //commented out bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -189,7 +196,7 @@ bool calcOffDiagonalHessian = true; - +#endif } @@ -288,6 +295,8 @@ num_real EnergyOutOfZPlane_O::evaluateAllComponent( ScoringFunction_sp score, void EnergyOutOfZPlane_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( NVector_sp pos) { + SIMPLE_ERROR("Fix this function"); +#if 0 // commented out because termCode doesn't work int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; @@ -352,6 +361,7 @@ bool calcOffDiagonalHessian = true; } } IMPLEMENT_ME(); // must return some sort of integer value +#endif } #if 0 diff --git a/src/chem/energyPeriodicBoundaryConditionsNonbond.cc b/src/chem/energyPeriodicBoundaryConditionsNonbond.cc index a3ff191f..ac7e002c 100644 --- a/src/chem/energyPeriodicBoundaryConditionsNonbond.cc +++ b/src/chem/energyPeriodicBoundaryConditionsNonbond.cc @@ -63,6 +63,15 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { + +#define NONBOND_APPLY_ATOM_MASK(I1,I2) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + ) \ + ) goto SKIP_term; + + inline num_real periodic_boundary_adjust(const num_real& delta, const num_real& rsize, const num_real& size) { num_real result = delta; @@ -131,7 +140,8 @@ num_real _evaluateEnergyOnly_PeriodicBoundaryConditionsNonbond(ScoringFunction_s void EnergyPeriodicBoundaryConditionsNonbond_O::setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { SIMPLE_ERROR("Nonbond term isn't used when calculating setupHessianPreconditioner but it was called!!!"); } @@ -145,8 +155,11 @@ void EnergyPeriodicBoundaryConditionsNonbond_O::evaluateTerms(ScoringFunction_sp bool calcOffDiagonalHessian, gc::Nilable hessian, gc::Nilable hdvec, - gc::Nilable dvec ) + gc::Nilable dvec, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); + // printf("%s:%d:%s Entering\n", __FILE__, __LINE__, __FUNCTION__ ); this->_Evaluations++; ANN(force); @@ -288,8 +301,10 @@ void EnergyPeriodicBoundaryConditionsNonbond_O::evaluateUsingExcludedAtoms(Scori bool calcOffDiagonalHessian, gc::Nilable hessian, gc::Nilable hdvec, - gc::Nilable dvec ) + gc::Nilable dvec, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); this->_Evaluations++; // printf("%s:%d In evaluateUsingExcludedAtoms starting this->_DebugEnergy -> %d\n", __FILE__, __LINE__, this->_DebugEnergy ); if (!this->_iac_vec) { @@ -485,6 +500,8 @@ void EnergyPeriodicBoundaryConditionsNonbond_O::evaluateUsingExcludedAtoms(Scori void EnergyPeriodicBoundaryConditionsNonbond_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm(ScoringFunction_sp score, NVector_sp pos) { + IMPLEMENT_ME(); +#if 0 int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; @@ -548,6 +565,7 @@ void EnergyPeriodicBoundaryConditionsNonbond_O::compareAnalyticalAndNumericalFor } } +#endif } SYMBOL_EXPORT_SC_(KeywordPkg,nonbond); @@ -557,6 +575,8 @@ SYMBOL_EXPORT_SC_(KeywordPkg,force); core::List_sp EnergyPeriodicBoundaryConditionsNonbond_O::checkForBeyondThresholdInteractionsWithPosition(ScoringFunction_sp score, NVector_sp pos, double threshold ) { + IMPLEMENT_ME(); +#if 0 EnergyFunction_sp energyFunction = gc::As(score); num_real x_rwidth = energyFunction->boundingBox()->get_x_rwidth(); num_real y_rwidth = energyFunction->boundingBox()->get_y_rwidth(); @@ -708,6 +728,7 @@ core::List_sp EnergyPeriodicBoundaryConditionsNonbond_O::checkForBeyondThreshold } return result.result(); +#endif } }; diff --git a/src/chem/energyRigidBodyNonbond.cc b/src/chem/energyRigidBodyNonbond.cc index 68d3c3be..abc5e3d8 100644 --- a/src/chem/energyRigidBodyNonbond.cc +++ b/src/chem/energyRigidBodyNonbond.cc @@ -416,7 +416,8 @@ CL_DEFMETHOD core::ComplexVector_sp EnergyRigidBodyNonbond_O::write_nonbond_atom void EnergyRigidBodyNonbond_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { SIMPLE_ERROR("Nonbond term isn't used when calculating setupHessianPreconditioner but it was called!!!"); } diff --git a/src/chem/energyRigidBodyStaple.cc b/src/chem/energyRigidBodyStaple.cc index 9c66fadc..df2d4512 100644 --- a/src/chem/energyRigidBodyStaple.cc +++ b/src/chem/energyRigidBodyStaple.cc @@ -130,8 +130,10 @@ num_real _evaluateEnergyOnly_STAPLE (num_real ak, void EnergyRigidBodyStaple_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; num_real pxk, pyk, pzk; num_real pxl, pyl, pzl; diff --git a/src/chem/energySketchNonbond.cc b/src/chem/energySketchNonbond.cc index 098cc3f6..19eba156 100644 --- a/src/chem/energySketchNonbond.cc +++ b/src/chem/energySketchNonbond.cc @@ -92,7 +92,8 @@ void EnergySketchNonbond_O::addSketchNonbondTerm(size_t coordinate1IndexTimes3, void EnergySketchNonbond_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { SIMPLE_ERROR("Nonbond term isn't used when calculating setupHessianPreconditioner but it was called!!!"); } diff --git a/src/chem/energySketchStretch.cc b/src/chem/energySketchStretch.cc index a34621ab..d3109a2a 100644 --- a/src/chem/energySketchStretch.cc +++ b/src/chem/energySketchStretch.cc @@ -46,6 +46,12 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#define STRETCH_APPLY_ATOM_MASK(I1,I2) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3) \ + ) \ + ) goto SKIP_term; core::List_sp EnergySketchStretch::encode() const { return core::Cons_O::createList(core::Cons_O::create(INTERN_(kw,kb),core::clasp_make_double_float(this->term.kb)), @@ -68,6 +74,8 @@ num_real _evaluateEnergyOnly_SketchStretch ( num_real r0, num_real kb ) { + IMPLEMENT_ME(); +#if 0 #undef STRETCH_SET_PARAMETER #define STRETCH_SET_PARAMETER(x) {} #undef STRETCH_SET_POSITION @@ -102,6 +110,7 @@ num_real _evaluateEnergyOnly_SketchStretch ( #include return Energy; +#endif } @@ -109,8 +118,10 @@ num_real _evaluateEnergyOnly_SketchStretch ( void EnergySketchStretch_O::setupHessianPreconditioner( NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; diff --git a/src/chem/energyStretch.cc b/src/chem/energyStretch.cc index 5683a77c..61db2bf0 100644 --- a/src/chem/energyStretch.cc +++ b/src/chem/energyStretch.cc @@ -49,6 +49,10 @@ This is an open source license for the CANDO software from Temple University, bu namespace chem { +#define STRETCH_APPLY_ATOM_MASK(I1,I2) \ +if (hasActiveAtomMask \ + && !(bitvectorActiveAtomMask->testBit(I1/3) \ + && bitvectorActiveAtomMask->testBit(I2/3))) goto SKIP_term; core::List_sp EnergyStretch::encode() const { return core::Cons_O::createList(core::Cons_O::create(INTERN_(kw,kb),core::clasp_make_double_float(this->term.kb)), @@ -173,6 +177,8 @@ num_real _evaluateEnergyOnly_Stretch ( num_real r0, num_real kb ) { + IMPLEMENT_ME(); + #if 0 #undef STRETCH_SET_PARAMETER #define STRETCH_SET_PARAMETER(x) {} #undef STRETCH_SET_POSITION @@ -207,15 +213,17 @@ num_real _evaluateEnergyOnly_Stretch ( #include return Energy; + #endif } -void EnergyStretch_O::setupHessianPreconditioner( - NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) +void EnergyStretch_O::setupHessianPreconditioner(NVector_sp nvPosition, + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask) { + MAYBE_SETUP_ACTIVE_ATOM_MASK(); bool calcForce = true; bool calcDiagonalHessian = true; bool calcOffDiagonalHessian = true; @@ -389,6 +397,8 @@ num_real EnergyStretch_O::evaluateAllComponent( ScoringFunction_sp score, void EnergyStretch_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( NVector_sp pos) { + IMPLEMENT_ME(); +#if 0 int fails = 0; bool calcForce = true; bool calcDiagonalHessian = true; @@ -439,6 +449,7 @@ void EnergyStretch_O::compareAnalyticalAndNumericalForceAndHessianTermByTerm( NV } } } +#endif } @@ -452,6 +463,8 @@ SYMBOL_EXPORT_SC_(KeywordPkg,force); core::List_sp EnergyStretch_O::checkForBeyondThresholdInteractionsWithPosition(NVector_sp pos, double threshold) { + IMPLEMENT_ME(); +#if 0 ql::list result; bool calcForce = true; // bool calcForce = false; @@ -510,6 +523,7 @@ core::List_sp EnergyStretch_O::checkForBeyondThresholdInteractionsWithPosition(N } } return result.result(); +#endif } diff --git a/src/chem/matter.cc b/src/chem/matter.cc index e635fc51..d5d7e75f 100644 --- a/src/chem/matter.cc +++ b/src/chem/matter.cc @@ -39,6 +39,7 @@ This is an open source license for the CANDO software from Temple University, bu #include #include #include +#include #include #include #include @@ -1343,4 +1344,115 @@ CL_DEFUN Matter_sp chem__matter_copy(Matter_sp orig, core::T_sp new_to_old) { return copy; } +CL_LAMBDA(matter &optional (initial-value 0)); +CL_DEFUN core::SimpleBitVector_sp chem__matter_SLASH_make_mask(Matter_sp matter, int initialValue) +{ + size_t sz = matter->numberOfAtoms(); + auto bitvec = core::SimpleBitVector_O::make(sz,initialValue&1,true); + return bitvec; +} + +CL_DOCSTRING(R"doc(Set bits to value in the mask for all atoms in submatter within matter.)doc"); +CL_DEFUN void chem__matter_SLASH_set_mask(Matter_sp matter, Matter_sp submatter, core::SimpleBitVector_sp bitvector, int value ) +{ + size_t nextIndex = 0; + if (gc::IsA(submatter)) { + if ((gc::IsA(matter))) { + Loop lsub; + lsub.loopTopGoal(matter,MOLECULES); + while (lsub.advance() ) { + Molecule_sp mol = lsub.getMolecule(); + size_t numAtoms = mol->numberOfAtoms(); + if (mol==submatter) { + for ( size_t idx=nextIndex; idxsetBit(idx,value); + } + } + nextIndex += numAtoms; + } + return; + } + } else if (gc::IsA(submatter)) { + if ((gc::IsA(matter)||gc::IsA(matter))) { + Loop lsub; + lsub.loopTopGoal(matter,RESIDUES); + while (lsub.advance() ) { + Residue_sp res = lsub.getResidue(); + size_t numAtoms = res->numberOfAtoms(); + if (res==submatter) { + for ( size_t idx=nextIndex; idxsetBit(idx,value); + } + } + nextIndex += numAtoms; + } + return; + } + } else if (gc::IsA(submatter)) { + if ((gc::IsA(matter)||gc::IsA(matter)||gc::IsA(matter))) { + Loop lsub; + lsub.loopTopGoal(matter,ATOMS); + while (lsub.advance() ) { + auto atm = lsub.getAtom(); + if (atm==submatter) { + bitvector->setBit(nextIndex,value); + } + nextIndex += 1; + } + return; + } + } + SIMPLE_ERROR("Matter ({}) must be a container that contains submatter ({})", _rep_(matter), _rep_(submatter)); +} + +CL_DOCSTRING(R"doc(Walk the atoms in the matter hierarchy and call the callback with +(atom-index atom residue molecule) for each atom. +If the matter is an aggregate, call the callback with (atom-index atom residue molecule). +If the matter is an molecule, call the callback with (atom-index atom residue). +If the matter is a residue, call the callback with (atom-index atom).)doc"); +CL_DEFUN void chem__matter_SLASH_walk_atoms(Matter_sp matter, core::T_sp callback ) +{ + size_t nextIndex = 0; + if (gc::IsA(matter)) { + Loop lmol, lres, latm; + lmol.loopTopGoal(matter,MOLECULES); + while (lmol.advance()) { + auto mol = lmol.getMolecule(); + lres.loopTopGoal(mol,RESIDUES); + while (lres.advance()) { + auto res = lres.getResidue(); + latm.loopTopGoal(res,ATOMS); + while (latm.advance()) { + auto atm = latm.getAtom(); + core::eval::funcall(callback,core::make_fixnum(nextIndex),atm,res,mol); + nextIndex++; + } + } + } + return; + } else if (gc::IsA(matter)) { + Loop lres, latm; + lres.loopTopGoal(matter,RESIDUES); + while (lres.advance()) { + auto res = lres.getResidue(); + latm.loopTopGoal(res,ATOMS); + while (latm.advance()) { + auto atm = latm.getAtom(); + core::eval::funcall(callback,core::make_fixnum(nextIndex),atm,res); + nextIndex++; + } + } + return; + } else if (gc::IsA(matter)) { + Loop latm; + latm.loopTopGoal(matter,ATOMS); + while (latm.advance()) { + auto atm = latm.getAtom(); + core::eval::funcall(callback,core::make_fixnum(nextIndex),atm); + nextIndex++; + } + return; + } + SIMPLE_ERROR("Matter ({}) must be an aggregate, molecule or residue", _rep_(matter) ); +} }; // namespace chem diff --git a/src/chem/minimizer.cc b/src/chem/minimizer.cc index f4b53996..43771299 100644 --- a/src/chem/minimizer.cc +++ b/src/chem/minimizer.cc @@ -1727,7 +1727,7 @@ void Minimizer_O::_truncatedNewton(int numSteps, // Setup the preconditioner and carry out UMC // LOG("Setting up preconditioner" ); - this->_ScoringFunction->setupHessianPreconditioner(xK,mprecon); + this->_ScoringFunction->setupHessianPreconditioner(xK,mprecon,activeAtomMask); opt_mprecon = mprecon->optimized(); // Insert entries once into ldlt based on mprecon so it has entries that can accept the factorization unconventionalModifiedCholeskySymbolicFactorization(opt_mprecon,ldlt); @@ -1843,7 +1843,7 @@ void Minimizer_O::_truncatedNewton(int numSteps, // // Compute the preconditioner M at X{k+1} // - this->_ScoringFunction->setupHessianPreconditioner(xK,mprecon); + this->_ScoringFunction->setupHessianPreconditioner(xK,mprecon,activeAtomMask); opt_mprecon = mprecon->optimized(); unconventionalModifiedCholeskyFactorization(opt_mprecon,ldlt,kSum); opt_ldlt = ldlt->optimized(); diff --git a/src/chem/rigidBodyEnergyFunction.cc b/src/chem/rigidBodyEnergyFunction.cc index fe3c13c1..e6999086 100644 --- a/src/chem/rigidBodyEnergyFunction.cc +++ b/src/chem/rigidBodyEnergyFunction.cc @@ -150,7 +150,8 @@ void RigidBodyEnergyFunction_O::disableDebug() { } } -void RigidBodyEnergyFunction_O::setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian) { +void RigidBodyEnergyFunction_O::setupHessianPreconditioner( NVector_sp pos, AbstractLargeSquareMatrix_sp hessian, + core::T_sp activeAtomMask ) { IMPLEMENT_ME(); } diff --git a/src/chem/sketchFunction.cc b/src/chem/sketchFunction.cc index d58119bf..fb19a9cb 100644 --- a/src/chem/sketchFunction.cc +++ b/src/chem/sketchFunction.cc @@ -265,13 +265,14 @@ class FiniteDifferenceMismatch { // void SketchFunction_O::setupHessianPreconditioner(NVector_sp nvPosition, - AbstractLargeSquareMatrix_sp m ) + AbstractLargeSquareMatrix_sp m, + core::T_sp activeAtomMask ) { m->fill(0.0); if (this->_Stretch->isEnabled()) - this->_Stretch->setupHessianPreconditioner(nvPosition, m ); + this->_Stretch->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); if (this->_OutOfZPlane->isEnabled()) - this->_OutOfZPlane->setupHessianPreconditioner(nvPosition, m ); + this->_OutOfZPlane->setupHessianPreconditioner(nvPosition, m, activeAtomMask ); } diff --git a/src/lisp/cando/conditions.lisp b/src/lisp/cando/conditions.lisp index efc3ef1e..b56d9443 100644 --- a/src/lisp/cando/conditions.lisp +++ b/src/lisp/cando/conditions.lisp @@ -33,7 +33,8 @@ for ypos = (elt coordinates (+ 1 index)) for zpos = (elt coordinates (+ 2 index)) collect (geom:vec xpos ypos zpos)))) - (format stream "A ~a occurred~%Atoms ~a~%Coordinates: ~a~%" (class-name (class-of condition)) (chem:atoms condition) positions)))) + (format stream "A ~a occurred~%Atoms ~a~%Coordinates: ~a~%" (class-name (class-of condition)) (chem:atoms condition) positions) + (when (slot-boundp condition 'simd-index) (format stream ":simd-index ~d" (simd-index condition)))))) (define-condition chem:minimizer-error (error) @@ -46,6 +47,7 @@ (define-condition chem::linear-atoms-error (chem:minimizer-error) ((atoms :initarg :atoms :reader chem:atoms) (coordinates :initarg :coordinates :reader coordinates) + (simd-index :initarg :simd-index :reader simd-index) (indices :initarg :indices :reader chem::indices)) (:report linear-atoms-reporter)) diff --git a/src/lisp/regression-tests/data/hexapeptide.mol2 b/src/lisp/regression-tests/data/hexapeptide.mol2 index b3b6d108..8626a114 100644 --- a/src/lisp/regression-tests/data/hexapeptide.mol2 +++ b/src/lisp/regression-tests/data/hexapeptide.mol2 @@ -11,7 +11,7 @@ CHARGES 3 C 8.9228e+01 1.5202e+02 1.0226e+00 C.2 1 NIL_1 0.0000e+00 4 CH 9.2627e+01 1.5040e+02 1.6234e-04 C.3 1 NIL_1 0.0000e+00 5 OH 8.8567e+01 1.5272e+02 5.6142e-02 O.3 1 NIL_1 0.0000e+00 -6 O 27.9090e+01 1.5222e+02 2.2289e+00 O.2 1 NIL_1 0.0000e+00 +6 O 8.9090e+01 1.5222e+02 2.2289e+00 O.2 1 NIL_1 0.0000e+00 7 NH2 9.2186e+01 1.4964e+02 -1.1868e+00 N.3 1 NIL_1 0.0000e+00 8 C_0 9.4006e+01 1.5103e+02 -2.4320e-01 C.2 1 NIL_1 0.0000e+00 9 NH 9.4685e+01 1.5153e+02 8.0745e-01 N.am 1 NIL_1 0.0000e+00 diff --git a/src/lisp/regression-tests/data/jostle.mol2 b/src/lisp/regression-tests/data/jostle.mol2 new file mode 100644 index 00000000..77b77375 --- /dev/null +++ b/src/lisp/regression-tests/data/jostle.mol2 @@ -0,0 +1,285 @@ +@MOLECULE +ALL +125 137 10 0 0 +POLYMER +CHARGES + + +@FF_PBC +0.1 1 0.0 0.0 0.0 13.289 23.101 21.598 + +@ATOM +1 C -1.094 0.796 0.175 C.2 1 CSAR_0/0 0.6787 +2 O 2.016 -0.263 -0.158 O.2 1 CSAR_0/0 -0.6143 +3 CA -0.965 0.720 -0.133 C.3 1 CSAR_0/0 0.0232 +4 HA1 -1.138 2.123 -0.537 H 1 CSAR_0/0 0.0889 +5 HA2 -0.982 1.884 1.006 H 1 CSAR_0/0 0.0679 +6 N -2.544 2.354 0.554 N.am 1 CSAR_0/0 -0.4786 +7 CN -2.134 3.052 0.658 C.3 1 CSAR_0/0 0.0805 +8 HN1 -1.929 1.851 2.272 H 1 CSAR_0/0 0.0829 +9 HN2 -3.841 3.116 -0.215 H 1 CSAR_0/0 0.0349 +10 HN3 -2.445 4.165 0.386 H 1 CSAR_0/0 0.0359 +11 CAC -3.029 0.152 0.322 C.2 2 PRO4SS_0/1 0.7091 +12 OA -4.239 0.149 0.555 O.2 2 PRO4SS_0/1 -0.6119 +13 CA -2.266 -1.165 0.005 C.3 2 PRO4SS_0/1 0.0393 +14 HA -2.547 -1.369 -1.032 H 2 PRO4SS_0/1 0.1273 +15 CB -2.698 -2.475 0.881 C.3 2 PRO4SS_0/1 -0.0588 +16 HB1 -3.660 -2.914 0.596 H 2 PRO4SS_0/1 0.1193 +17 HB2 -2.746 -2.195 1.940 H 2 PRO4SS_0/1 0.1003 +18 CG -1.443 -3.487 0.695 C.3 2 PRO4SS_0/1 0.066 +19 NG -1.328 -4.347 1.917 N.am 2 PRO4SS_0/1 -0.4412 +20 CGC -1.603 -4.195 -0.707 C.2 2 PRO4SS_0/1 0.7041 +21 OG -1.284 -3.654 -1.770 O.2 2 PRO4SS_0/1 -0.5939 +22 CD -0.144 -2.514 0.554 C.3 2 PRO4SS_0/1 0.0806 +23 HD1 0.619 -2.936 -0.110 H 2 PRO4SS_0/1 0.0953 +24 HD2 0.298 -2.371 1.547 H 2 PRO4SS_0/1 0.0943 +25 NA -0.721 -1.190 0.059 N.am 2 PRO4SS_0/1 -0.4292 +26 CM -0.588 -3.898 3.105 C.3 3 3PR_0/2 0.1254 +27 HM1 -0.351 -4.730 3.777 H 3 3PR_0/2 0.0748 +28 HM2 0.387 -3.493 2.820 H 3 3PR_0/2 0.0428 +29 C1 -1.385 -2.872 3.859 C.2 3 3PR_0/2 -0.1952 +30 C2 -2.662 -3.166 4.337 C.2 3 3PR_0/2 0.277 +31 H2 -3.070 -4.158 4.174 H 3 3PR_0/2 0.0042 +32 N -3.474 -2.248 5.024 N.2 3 3PR_0/2 -0.3749 +33 C4 -2.983 -1.042 5.219 C.2 3 3PR_0/2 0.1625 +34 H4 -3.595 -0.315 5.744 H 3 3PR_0/2 0.0072 +35 C5 -1.647 -0.634 4.761 C.2 3 3PR_0/2 -0.3074 +36 H5 -1.300 0.375 4.956 H 3 3PR_0/2 0.1301 +37 C6 -0.845 -1.533 4.090 C.2 3 3PR_0/2 -0.0919 +38 H6 0.148 -1.251 3.746 H 3 3PR_0/2 0.1451 +39 CAC -1.928 -5.615 1.964 C.2 4 PRO4SS_0/3 0.7091 +40 OA -1.996 -6.272 3.005 O.2 4 PRO4SS_0/3 -0.6119 +41 CA -2.512 -6.172 0.639 C.3 4 PRO4SS_0/3 0.0393 +42 HA -3.592 -6.049 0.765 H 4 PRO4SS_0/3 0.1273 +43 CB -2.240 -7.759 0.357 C.3 4 PRO4SS_0/3 -0.0588 +44 HB1 -2.857 -8.439 0.955 H 4 PRO4SS_0/3 0.1193 +45 HB2 -1.186 -7.981 0.560 H 4 PRO4SS_0/3 0.1003 +46 CG -2.474 -7.905 -1.241 C.3 4 PRO4SS_0/3 0.066 +47 NG -1.621 -9.022 -1.760 N.am 4 PRO4SS_0/3 -0.4412 +48 CGC -4.029 -7.982 -1.490 C.2 4 PRO4SS_0/3 0.7041 +49 OG -4.768 -6.996 -1.420 O.2 4 PRO4SS_0/3 -0.5939 +50 CD -1.993 -6.479 -1.862 C.3 4 PRO4SS_0/3 0.0806 +51 HD1 -2.571 -6.197 -2.749 H 4 PRO4SS_0/3 0.0953 +52 HD2 -0.936 -6.557 -2.144 H 4 PRO4SS_0/3 0.0943 +53 NA -2.137 -5.500 -0.699 N.am 4 PRO4SS_0/3 -0.4292 +54 H -0.627 -8.849 -1.902 H 5 H_0/4 0 +55 CAC -2.142 -10.315 -1.918 C.2 6 PRO4SR_0/5 0.7091 +56 OA -1.418 -11.286 -2.146 O.2 6 PRO4SR_0/5 -0.6119 +57 CA -3.680 -10.492 -1.793 C.3 6 PRO4SR_0/5 0.0393 +58 HA -3.808 -10.983 -0.823 H 6 PRO4SR_0/5 0.1273 +59 CB -4.336 -11.471 -2.926 C.3 6 PRO4SR_0/5 -0.0588 +60 HB1 -4.785 -12.311 -2.397 H 6 PRO4SR_0/5 0.1193 +61 HB2 -3.612 -11.899 -3.626 H 6 PRO4SR_0/5 0.1003 +62 CG -5.462 -10.571 -3.684 C.3 6 PRO4SR_0/5 0.066 +63 NG -6.689 -11.363 -4.144 N.am 6 PRO4SR_0/5 -0.4412 +64 CGC -4.638 -9.735 -4.755 C.2 6 PRO4SR_0/5 0.7041 +65 OG -3.750 -8.930 -4.460 O.2 6 PRO4SR_0/5 -0.5939 +66 CD -5.846 -9.392 -2.630 C.3 6 PRO4SR_0/5 0.0806 +67 HD1 -6.666 -9.704 -1.981 H 6 PRO4SR_0/5 0.0953 +68 HD2 -6.164 -8.478 -3.145 H 6 PRO4SR_0/5 0.0943 +69 NA -4.575 -9.233 -1.802 N.am 6 PRO4SR_0/5 -0.4292 +70 CM -7.570 -11.996 -3.151 C.3 7 BNZ_0/6 0.1193 +71 HM1 -7.297 -11.669 -2.143 H 7 BNZ_0/6 0.0407 +72 HM2 -8.599 -11.652 -3.302 H 7 BNZ_0/6 0.0757 +73 C1 -7.546 -13.512 -3.178 C.2 7 BNZ_0/6 -0.1423 +74 C2 -8.597 -14.210 -2.588 C.2 7 BNZ_0/6 -0.128 +75 H2 -9.412 -13.669 -2.117 H 7 BNZ_0/6 0.136 +76 C3 -8.622 -15.680 -2.594 C.2 7 BNZ_0/6 -0.147 +77 H3 -9.448 -16.210 -2.130 H 7 BNZ_0/6 0.119 +78 C4 -7.592 -16.390 -3.192 C.2 7 BNZ_0/6 -0.138 +79 H4 -7.610 -17.476 -3.197 H 7 BNZ_0/6 0.117 +80 C5 -6.475 -15.672 -3.818 C.2 7 BNZ_0/6 -0.149 +81 H5 -5.669 -16.227 -4.285 H 7 BNZ_0/6 0.117 +82 C6 -6.450 -14.284 -3.812 C.2 7 BNZ_0/6 -0.135 +83 H6 -5.611 -13.781 -4.280 H 7 BNZ_0/6 0.114 +84 CAC -7.012 -11.511 -5.500 C.2 8 PRO4SS_0/7 0.7091 +85 OA -7.903 -12.271 -5.885 O.2 8 PRO4SS_0/7 -0.6119 +86 CA -6.215 -10.654 -6.516 C.3 8 PRO4SS_0/7 0.0393 +87 HA -6.937 -9.882 -6.800 H 8 PRO4SS_0/7 0.1273 +88 CB -5.781 -11.425 -7.888 C.3 8 PRO4SS_0/7 -0.0588 +89 HB1 -6.610 -11.616 -8.579 H 8 PRO4SS_0/7 0.1193 +90 HB2 -5.340 -12.389 -7.619 H 8 PRO4SS_0/7 0.1003 +91 CG -4.620 -10.476 -8.514 C.3 8 PRO4SS_0/7 0.066 +92 NG -3.727 -11.333 -9.399 N.am 8 PRO4SS_0/7 -0.4412 +93 CGC -5.404 -9.287 -9.204 C.2 8 PRO4SS_0/7 0.7041 +94 OG -6.144 -8.513 -8.589 O.2 8 PRO4SS_0/7 -0.5939 +95 CD -3.895 -9.795 -7.213 C.3 8 PRO4SS_0/7 0.0806 +96 HD1 -3.578 -8.765 -7.407 H 8 PRO4SS_0/7 0.0953 +97 HD2 -3.011 -10.365 -6.920 H 8 PRO4SS_0/7 0.0943 +98 NA -4.929 -9.915 -6.097 N.am 8 PRO4SS_0/7 -0.4292 +99 CM -2.807 -12.302 -8.785 C.3 9 3PR_0/8 0.1254 +100 HM1 -1.771 -12.001 -8.980 H 9 3PR_0/8 0.0748 +101 HM2 -2.925 -12.306 -7.697 H 9 3PR_0/8 0.0428 +102 C1 -3.031 -13.711 -9.274 C.2 9 3PR_0/8 -0.1952 +103 C2 -4.305 -14.192 -9.585 C.2 9 3PR_0/8 0.277 +104 H2 -5.166 -13.545 -9.465 H 9 3PR_0/8 0.0042 +105 N -4.561 -15.490 -10.059 N.2 9 3PR_0/8 -0.3749 +106 C4 -3.525 -16.285 -10.221 C.2 9 3PR_0/8 0.1625 +107 H4 -3.699 -17.292 -10.587 H 9 3PR_0/8 0.0072 +108 C5 -2.143 -15.875 -9.931 C.2 9 3PR_0/8 -0.3074 +109 H5 -1.332 -16.577 -10.088 H 9 3PR_0/8 0.1301 +110 C6 -1.887 -14.603 -9.461 C.2 9 3PR_0/8 -0.0919 +111 H6 -0.872 -14.280 -9.241 H 9 3PR_0/8 0.1451 +112 C -3.753 -11.228 -10.796 C.2 10 PROS_0/9 0.6871 +113 O -3.070 -11.963 -11.513 O.2 10 PROS_0/9 -0.6309 +114 CA -4.678 -10.145 -11.410 C.3 10 PROS_0/9 0.0213 +115 HA -5.516 -10.711 -11.827 H 10 PROS_0/9 0.0853 +116 CB -4.022 -9.308 -12.642 C.3 10 PROS_0/9 -0.0818 +117 HB1 -4.061 -9.856 -13.589 H 10 PROS_0/9 0.0633 +118 HB2 -2.979 -9.073 -12.407 H 10 PROS_0/9 0.0783 +119 CG -4.841 -7.922 -12.697 C.3 10 PROS_0/9 -0.0988 +120 HG1 -5.637 -8.008 -13.442 H 10 PROS_0/9 0.0563 +121 HG2 -4.197 -7.077 -12.960 H 10 PROS_0/9 0.0563 +122 CD -5.511 -7.733 -11.232 C.3 10 PROS_0/9 0.0766 +123 HD1 -6.576 -7.493 -11.328 H 10 PROS_0/9 0.0693 +124 HD2 -5.004 -6.923 -10.698 H 10 PROS_0/9 0.0603 +125 N -5.303 -9.058 -10.515 N.am 10 PROS_0/9 -0.4432 +@BOND +1 1 25 1 +2 2 1 2 +3 3 1 1 +4 4 3 1 +5 5 3 1 +6 6 3 1 +7 7 6 1 +8 8 7 1 +9 9 7 1 +10 10 7 1 +11 11 6 1 +12 12 11 2 +13 13 11 1 +14 13 14 1 +15 13 15 1 +16 13 25 1 +17 16 15 1 +18 17 15 1 +19 18 15 1 +20 19 18 1 +21 19 39 1 +22 20 18 1 +23 20 53 1 +24 21 20 2 +25 22 18 1 +26 23 22 1 +27 24 22 1 +28 25 22 1 +29 26 19 1 +30 27 26 1 +31 28 26 1 +32 29 26 1 +33 29 37 1 +34 30 29 2 +35 31 30 1 +36 32 30 1 +37 33 32 2 +38 34 33 1 +39 35 33 1 +40 35 37 2 +41 36 35 1 +42 38 37 1 +43 40 39 2 +44 41 39 1 +45 42 41 1 +46 43 41 1 +47 44 43 1 +48 45 43 1 +49 46 43 1 +50 47 46 1 +51 48 46 1 +52 48 69 1 +53 49 48 2 +54 50 46 1 +55 51 50 1 +56 52 50 1 +57 53 41 1 +58 53 50 1 +59 54 47 1 +60 55 47 1 +61 56 55 2 +62 57 55 1 +63 57 69 1 +64 58 57 1 +65 59 57 1 +66 59 60 1 +67 59 61 1 +68 59 62 1 +69 63 62 1 +70 63 84 1 +71 64 62 1 +72 64 98 1 +73 65 64 2 +74 66 62 1 +75 67 66 1 +76 68 66 1 +77 69 66 1 +78 70 63 1 +79 71 70 1 +80 72 70 1 +81 73 70 1 +82 74 73 2 +83 75 74 1 +84 76 74 1 +85 77 76 1 +86 78 76 2 +87 79 78 1 +88 80 78 1 +89 81 80 1 +90 82 73 1 +91 82 80 2 +92 82 83 1 +93 85 84 2 +94 86 84 1 +95 87 86 1 +96 88 86 1 +97 89 88 1 +98 90 88 1 +99 91 88 1 +100 92 91 1 +101 92 112 1 +102 93 91 1 +103 93 125 1 +104 94 93 2 +105 95 91 1 +106 96 95 1 +107 97 95 1 +108 98 86 1 +109 98 95 1 +110 99 92 1 +111 100 99 1 +112 101 99 1 +113 102 99 1 +114 102 110 1 +115 103 102 2 +116 104 103 1 +117 105 103 1 +118 105 106 2 +119 107 106 1 +120 108 106 1 +121 109 108 1 +122 110 108 2 +123 111 110 1 +124 113 112 2 +125 114 112 1 +126 115 114 1 +127 116 114 1 +128 117 116 1 +129 118 116 1 +130 119 116 1 +131 120 119 1 +132 121 119 1 +133 122 119 1 +134 123 122 1 +135 124 122 1 +136 125 114 1 +137 125 122 1 +@SUBSTRUCTURE +1 CSAR 1 RESIDUE 1 MOL CSAR 1 +2 PRO4SS 11 RESIDUE 1 MOL PRO4SS 1 +3 3PR 26 RESIDUE 1 MOL 3PR 1 +4 PRO4SS 39 RESIDUE 1 MOL PRO4SS 1 +5 H 54 RESIDUE 1 MOL H 1 +6 PRO4SR 55 RESIDUE 1 MOL PRO4SR 1 +7 BNZ 70 RESIDUE 1 MOL BNZ 1 +8 PRO4SS 84 RESIDUE 1 MOL PRO4SS 1 +9 3PR 99 RESIDUE 1 MOL 3PR 1 +10 PROS 112 RESIDUE 1 MOL PROS 1 diff --git a/src/lisp/regression-tests/data/struct-0000.mol2 b/src/lisp/regression-tests/data/struct-0000.mol2 new file mode 100644 index 00000000..091d8742 --- /dev/null +++ b/src/lisp/regression-tests/data/struct-0000.mol2 @@ -0,0 +1,282 @@ +@MOLECULE +ALL +125 137 10 0 0 +POLYMER +CHARGES + + +@ATOM +1 C 0.000 0.000 0.000 C.2 1 CSAR_0/0 0.6787 +2 O 1.231 0.000 0.000 O.2 1 CSAR_0/0 -0.6143 +3 CA -0.800 1.340 0.000 C.3 1 CSAR_0/0 0.0232 +4 HA1 -0.662 1.783 -0.990 H 1 CSAR_0/0 0.0889 +5 HA2 -0.297 1.995 0.718 H 1 CSAR_0/0 0.0679 +6 N -2.274 1.336 0.321 N.am 1 CSAR_0/0 -0.4786 +7 CN -2.918 2.615 0.616 C.3 1 CSAR_0/0 0.0805 +8 HN1 -3.109 2.714 1.690 H 1 CSAR_0/0 0.0829 +9 HN2 -3.861 2.711 0.069 H 1 CSAR_0/0 0.0349 +10 HN3 -2.273 3.445 0.308 H 1 CSAR_0/0 0.0359 +11 CAC -3.029 0.152 0.322 C.2 2 PRO4SS_0/1 0.7091 +12 OA -4.239 0.149 0.555 O.2 2 PRO4SS_0/1 -0.6119 +13 CA -2.266 -1.165 0.005 C.3 2 PRO4SS_0/1 0.0393 +14 HA -2.547 -1.369 -1.032 H 2 PRO4SS_0/1 0.1273 +15 CB -2.698 -2.475 0.881 C.3 2 PRO4SS_0/1 -0.0588 +16 HB1 -3.660 -2.914 0.596 H 2 PRO4SS_0/1 0.1193 +17 HB2 -2.746 -2.195 1.940 H 2 PRO4SS_0/1 0.1003 +18 CG -1.443 -3.487 0.695 C.3 2 PRO4SS_0/1 0.066 +19 NG -1.328 -4.347 1.917 N.am 2 PRO4SS_0/1 -0.4412 +20 CGC -1.603 -4.195 -0.707 C.2 2 PRO4SS_0/1 0.7041 +21 OG -1.284 -3.654 -1.770 O.2 2 PRO4SS_0/1 -0.5939 +22 CD -0.144 -2.514 0.554 C.3 2 PRO4SS_0/1 0.0806 +23 HD1 0.619 -2.936 -0.110 H 2 PRO4SS_0/1 0.0953 +24 HD2 0.298 -2.371 1.547 H 2 PRO4SS_0/1 0.0943 +25 NA -0.721 -1.190 0.059 N.am 2 PRO4SS_0/1 -0.4292 +26 CM -0.588 -3.898 3.105 C.3 3 3PR_0/2 0.1254 +27 HM1 -0.351 -4.730 3.777 H 3 3PR_0/2 0.0748 +28 HM2 0.387 -3.493 2.820 H 3 3PR_0/2 0.0428 +29 C1 -1.385 -2.872 3.859 C.2 3 3PR_0/2 -0.1952 +30 C2 -2.662 -3.166 4.337 C.2 3 3PR_0/2 0.277 +31 H2 -3.070 -4.158 4.174 H 3 3PR_0/2 0.0042 +32 N -3.474 -2.248 5.024 N.2 3 3PR_0/2 -0.3749 +33 C4 -2.983 -1.042 5.219 C.2 3 3PR_0/2 0.1625 +34 H4 -3.595 -0.315 5.744 H 3 3PR_0/2 0.0072 +35 C5 -1.647 -0.634 4.761 C.2 3 3PR_0/2 -0.3074 +36 H5 -1.300 0.375 4.956 H 3 3PR_0/2 0.1301 +37 C6 -0.845 -1.533 4.090 C.2 3 3PR_0/2 -0.0919 +38 H6 0.148 -1.251 3.746 H 3 3PR_0/2 0.1451 +39 CAC -1.928 -5.615 1.964 C.2 4 PRO4SS_0/3 0.7091 +40 OA -1.996 -6.272 3.005 O.2 4 PRO4SS_0/3 -0.6119 +41 CA -2.512 -6.172 0.639 C.3 4 PRO4SS_0/3 0.0393 +42 HA -3.592 -6.049 0.765 H 4 PRO4SS_0/3 0.1273 +43 CB -2.240 -7.759 0.357 C.3 4 PRO4SS_0/3 -0.0588 +44 HB1 -2.857 -8.439 0.955 H 4 PRO4SS_0/3 0.1193 +45 HB2 -1.186 -7.981 0.560 H 4 PRO4SS_0/3 0.1003 +46 CG -2.474 -7.905 -1.241 C.3 4 PRO4SS_0/3 0.066 +47 NG -1.621 -9.022 -1.760 N.am 4 PRO4SS_0/3 -0.4412 +48 CGC -4.029 -7.982 -1.490 C.2 4 PRO4SS_0/3 0.7041 +49 OG -4.768 -6.996 -1.420 O.2 4 PRO4SS_0/3 -0.5939 +50 CD -1.993 -6.479 -1.862 C.3 4 PRO4SS_0/3 0.0806 +51 HD1 -2.571 -6.197 -2.749 H 4 PRO4SS_0/3 0.0953 +52 HD2 -0.936 -6.557 -2.144 H 4 PRO4SS_0/3 0.0943 +53 NA -2.137 -5.500 -0.699 N.am 4 PRO4SS_0/3 -0.4292 +54 H -0.627 -8.849 -1.902 H 5 H_0/4 0 +55 CAC -2.142 -10.315 -1.918 C.2 6 PRO4SR_0/5 0.7091 +56 OA -1.418 -11.286 -2.146 O.2 6 PRO4SR_0/5 -0.6119 +57 CA -3.680 -10.492 -1.793 C.3 6 PRO4SR_0/5 0.0393 +58 HA -3.808 -10.983 -0.823 H 6 PRO4SR_0/5 0.1273 +59 CB -4.336 -11.471 -2.926 C.3 6 PRO4SR_0/5 -0.0588 +60 HB1 -4.785 -12.311 -2.397 H 6 PRO4SR_0/5 0.1193 +61 HB2 -3.612 -11.899 -3.626 H 6 PRO4SR_0/5 0.1003 +62 CG -5.462 -10.571 -3.684 C.3 6 PRO4SR_0/5 0.066 +63 NG -6.689 -11.363 -4.144 N.am 6 PRO4SR_0/5 -0.4412 +64 CGC -4.638 -9.735 -4.755 C.2 6 PRO4SR_0/5 0.7041 +65 OG -3.750 -8.930 -4.460 O.2 6 PRO4SR_0/5 -0.5939 +66 CD -5.846 -9.392 -2.630 C.3 6 PRO4SR_0/5 0.0806 +67 HD1 -6.666 -9.704 -1.981 H 6 PRO4SR_0/5 0.0953 +68 HD2 -6.164 -8.478 -3.145 H 6 PRO4SR_0/5 0.0943 +69 NA -4.575 -9.233 -1.802 N.am 6 PRO4SR_0/5 -0.4292 +70 CM -7.570 -11.996 -3.151 C.3 7 BNZ_0/6 0.1193 +71 HM1 -7.297 -11.669 -2.143 H 7 BNZ_0/6 0.0407 +72 HM2 -8.599 -11.652 -3.302 H 7 BNZ_0/6 0.0757 +73 C1 -7.546 -13.512 -3.178 C.2 7 BNZ_0/6 -0.1423 +74 C2 -8.597 -14.210 -2.588 C.2 7 BNZ_0/6 -0.128 +75 H2 -9.412 -13.669 -2.117 H 7 BNZ_0/6 0.136 +76 C3 -8.622 -15.680 -2.594 C.2 7 BNZ_0/6 -0.147 +77 H3 -9.448 -16.210 -2.130 H 7 BNZ_0/6 0.119 +78 C4 -7.592 -16.390 -3.192 C.2 7 BNZ_0/6 -0.138 +79 H4 -7.610 -17.476 -3.197 H 7 BNZ_0/6 0.117 +80 C5 -6.475 -15.672 -3.818 C.2 7 BNZ_0/6 -0.149 +81 H5 -5.669 -16.227 -4.285 H 7 BNZ_0/6 0.117 +82 C6 -6.450 -14.284 -3.812 C.2 7 BNZ_0/6 -0.135 +83 H6 -5.611 -13.781 -4.280 H 7 BNZ_0/6 0.114 +84 CAC -7.012 -11.511 -5.500 C.2 8 PRO4SS_0/7 0.7091 +85 OA -7.903 -12.271 -5.885 O.2 8 PRO4SS_0/7 -0.6119 +86 CA -6.215 -10.654 -6.516 C.3 8 PRO4SS_0/7 0.0393 +87 HA -6.937 -9.882 -6.800 H 8 PRO4SS_0/7 0.1273 +88 CB -5.781 -11.425 -7.888 C.3 8 PRO4SS_0/7 -0.0588 +89 HB1 -6.610 -11.616 -8.579 H 8 PRO4SS_0/7 0.1193 +90 HB2 -5.340 -12.389 -7.619 H 8 PRO4SS_0/7 0.1003 +91 CG -4.620 -10.476 -8.514 C.3 8 PRO4SS_0/7 0.066 +92 NG -3.727 -11.333 -9.399 N.am 8 PRO4SS_0/7 -0.4412 +93 CGC -5.404 -9.287 -9.204 C.2 8 PRO4SS_0/7 0.7041 +94 OG -6.144 -8.513 -8.589 O.2 8 PRO4SS_0/7 -0.5939 +95 CD -3.895 -9.795 -7.213 C.3 8 PRO4SS_0/7 0.0806 +96 HD1 -3.578 -8.765 -7.407 H 8 PRO4SS_0/7 0.0953 +97 HD2 -3.011 -10.365 -6.920 H 8 PRO4SS_0/7 0.0943 +98 NA -4.929 -9.915 -6.097 N.am 8 PRO4SS_0/7 -0.4292 +99 CM -2.807 -12.302 -8.785 C.3 9 3PR_0/8 0.1254 +100 HM1 -1.771 -12.001 -8.980 H 9 3PR_0/8 0.0748 +101 HM2 -2.925 -12.306 -7.697 H 9 3PR_0/8 0.0428 +102 C1 -3.031 -13.711 -9.274 C.2 9 3PR_0/8 -0.1952 +103 C2 -4.305 -14.192 -9.585 C.2 9 3PR_0/8 0.277 +104 H2 -5.166 -13.545 -9.465 H 9 3PR_0/8 0.0042 +105 N -4.561 -15.490 -10.059 N.2 9 3PR_0/8 -0.3749 +106 C4 -3.525 -16.285 -10.221 C.2 9 3PR_0/8 0.1625 +107 H4 -3.699 -17.292 -10.587 H 9 3PR_0/8 0.0072 +108 C5 -2.143 -15.875 -9.931 C.2 9 3PR_0/8 -0.3074 +109 H5 -1.332 -16.577 -10.088 H 9 3PR_0/8 0.1301 +110 C6 -1.887 -14.603 -9.461 C.2 9 3PR_0/8 -0.0919 +111 H6 -0.872 -14.280 -9.241 H 9 3PR_0/8 0.1451 +112 C -3.753 -11.228 -10.796 C.2 10 PROS_0/9 0.6871 +113 O -3.070 -11.963 -11.513 O.2 10 PROS_0/9 -0.6309 +114 CA -4.678 -10.145 -11.410 C.3 10 PROS_0/9 0.0213 +115 HA -5.516 -10.711 -11.827 H 10 PROS_0/9 0.0853 +116 CB -4.022 -9.308 -12.642 C.3 10 PROS_0/9 -0.0818 +117 HB1 -4.061 -9.856 -13.589 H 10 PROS_0/9 0.0633 +118 HB2 -2.979 -9.073 -12.407 H 10 PROS_0/9 0.0783 +119 CG -4.841 -7.922 -12.697 C.3 10 PROS_0/9 -0.0988 +120 HG1 -5.637 -8.008 -13.442 H 10 PROS_0/9 0.0563 +121 HG2 -4.197 -7.077 -12.960 H 10 PROS_0/9 0.0563 +122 CD -5.511 -7.733 -11.232 C.3 10 PROS_0/9 0.0766 +123 HD1 -6.576 -7.493 -11.328 H 10 PROS_0/9 0.0693 +124 HD2 -5.004 -6.923 -10.698 H 10 PROS_0/9 0.0603 +125 N -5.303 -9.058 -10.515 N.am 10 PROS_0/9 -0.4432 +@BOND +1 2 1 2 +2 3 1 1 +3 4 3 1 +4 5 3 1 +5 6 3 1 +6 7 6 1 +7 8 7 1 +8 9 7 1 +9 10 7 1 +10 11 6 1 +11 12 11 2 +12 13 11 1 +13 14 13 1 +14 15 13 1 +15 16 15 1 +16 17 15 1 +17 18 15 1 +18 19 18 1 +19 20 18 1 +20 21 20 2 +21 22 18 1 +22 23 22 1 +23 24 22 1 +24 25 13 1 +25 25 22 1 +26 25 1 1 +27 26 19 1 +28 27 26 1 +29 28 26 1 +30 29 26 1 +31 30 29 2 +32 31 30 1 +33 32 30 1 +34 33 32 2 +35 34 33 1 +36 35 33 1 +37 36 35 1 +38 37 29 1 +39 37 35 2 +40 38 37 1 +41 39 19 1 +42 40 39 2 +43 41 39 1 +44 42 41 1 +45 43 41 1 +46 44 43 1 +47 45 43 1 +48 46 43 1 +49 47 46 1 +50 47 54 1 +51 48 46 1 +52 48 69 1 +53 49 48 2 +54 50 46 1 +55 51 50 1 +56 52 50 1 +57 53 41 1 +58 53 50 1 +59 53 20 1 +60 55 47 1 +61 56 55 2 +62 57 55 1 +63 57 58 1 +64 57 59 1 +65 57 69 1 +66 60 59 1 +67 61 59 1 +68 62 59 1 +69 63 62 1 +70 63 70 1 +71 64 62 1 +72 64 98 1 +73 65 64 2 +74 66 62 1 +75 67 66 1 +76 68 66 1 +77 69 66 1 +78 71 70 1 +79 72 70 1 +80 73 70 1 +81 74 73 2 +82 75 74 1 +83 76 74 1 +84 77 76 1 +85 78 76 2 +86 79 78 1 +87 80 78 1 +88 81 80 1 +89 82 73 1 +90 82 80 2 +91 83 82 1 +92 84 63 1 +93 85 84 2 +94 86 84 1 +95 86 98 1 +96 87 86 1 +97 88 86 1 +98 89 88 1 +99 90 88 1 +100 91 88 1 +101 91 95 1 +102 92 91 1 +103 92 112 1 +104 92 99 1 +105 93 91 1 +106 93 125 1 +107 94 93 2 +108 96 95 1 +109 97 95 1 +110 98 95 1 +111 100 99 1 +112 101 99 1 +113 102 99 1 +114 102 110 1 +115 103 102 2 +116 103 104 1 +117 103 105 1 +118 106 105 2 +119 107 106 1 +120 108 106 1 +121 109 108 1 +122 110 108 2 +123 111 110 1 +124 113 112 2 +125 114 112 1 +126 115 114 1 +127 116 114 1 +128 117 116 1 +129 118 116 1 +130 119 116 1 +131 120 119 1 +132 121 119 1 +133 122 119 1 +134 123 122 1 +135 124 122 1 +136 125 114 1 +137 125 122 1 +@SUBSTRUCTURE +1 CSAR 1 RESIDUE 1 MOL CSAR 1 +2 PRO4SS 11 RESIDUE 1 MOL PRO4SS 1 +3 3PR 26 RESIDUE 1 MOL 3PR 1 +4 PRO4SS 39 RESIDUE 1 MOL PRO4SS 1 +5 H 54 RESIDUE 1 MOL H 1 +6 PRO4SR 55 RESIDUE 1 MOL PRO4SR 1 +7 BNZ 70 RESIDUE 1 MOL BNZ 1 +8 PRO4SS 84 RESIDUE 1 MOL PRO4SS 1 +9 3PR 99 RESIDUE 1 MOL 3PR 1 +10 PROS 112 RESIDUE 1 MOL PROS 1 diff --git a/src/lisp/regression-tests/energy.lisp b/src/lisp/regression-tests/energy.lisp index 5f87429e..e443b173 100644 --- a/src/lisp/regression-tests/energy.lisp +++ b/src/lisp/regression-tests/energy.lisp @@ -6,6 +6,8 @@ (leap:load-smirnoff-params (probe-file "sys:extensions;cando;src;lisp;regression-tests;data;force-field.offxml")) +(core:set-simd-width 1) + (defparameter ef (chem:make-energy-function :matter agg)) @@ -14,9 +16,10 @@ (chem:load-coordinates-into-vector ef pos) (format t "pos = ~s~%" pos) -(progn +#+(or)(progn ;; (gctools:wait-for-user-signal "signal") - (time (dotimes (i 10000) (defparameter energy (chem:evaluate-energy-force ef pos t force))))) + (time (dotimes (i 1) (defparameter energy (chem:evaluate-energy-force ef pos t force))))) +(format t "About to calculate energy~%") (defparameter energy (chem:evaluate-energy-force ef pos t force)) (defparameter expected-energy 20937032.6233387) (format t " energy = ~f~%" energy) @@ -28,95 +31,66 @@ ;; These two tests are not yet reliable. (test-true energy-delta (< delta 3.0)) +(let ((components (chem:all-components ef)) + (ht (make-hash-table))) + (format t "Components ~s~%" components) + (loop for comp in components + for energy = (chem:energy-component-evaluate-energy ef comp pos) + for class-name = (class-name (class-of comp)) + do (setf (gethash class-name ht) energy) + do (format t "~s -> ~f~%" (class-name (class-of comp)) energy)) + (test-true energy-stretch (< (abs (print (- 14.873171 (gethash 'chem:energy-stretch ht)))) 0.01)) + (test-true energy-angle (< (abs (print (- 86.5912 (gethash 'chem:energy-angle ht)))) 0.01)) + (test-true energy-dihedral (< (abs (print (- 49.70431 (gethash 'chem:energy-dihedral ht)))) 0.01)) + (test-true energy-nonbond (< (abs (print (- 30.878897 (gethash 'chem:energy-nonbond ht)))) 0.01)) + ) + (defparameter expected-force (coerce - #(-86.73449263636415d0 -73.55316904531266d0 -5.346204607031707d0 - -2.0971564256407627d0 -0.7133730245137889d0 -1.7900555664882147d0 - 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0.5588946952512743d0 -0.6470353723165534d0 -3.0665451290227637d0 - -4.217177355821328d0 -3.5246215685984343d0 -3.169259424186668d0 - -0.8487893265923566d0 -5.886034226339872d0 0.4588601430349549d0 - 4.915651925454647d0 -1.242849783448273d0 0.8549277186766596d0 - -1.6703613939415465d0 -3.842796160116949d0 8.770624579865544d0 - -1.0229262282001228d0 4.488355766877113d0 -2.324079162780976d0 - 1.0324288899683762d0 -1.1993512928112695d0 -1.4486544219371218d0 - 0.9342722908961351d0 -3.9378964732606065d0 1.9414453903015403d0 - 1.9131488481776606d0 0.0227721793821479d0 -0.8312982008110424d0 - 4.5828630652258d0 8.83474789498359d0 3.777317119445569d0) (list 'vector (geom:vecreal-type)))) + #(2.6174526 1.4443848 2.0994837 -1.8517512 -0.75102925 -2.432416 + -8.5939865 15.114094 12.309942 -0.047213633 -9.139131 -5.459774 + 4.710642 -7.9739184 -21.801796 6.423041 -7.5212755 0.8190722 7.756392 + 6.2105813 10.829898 -24.751427 -4.121009 -29.946684 26.274252 + 7.7273483 17.21085 0.055465523 -1.477793 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+ 13.662445 15.258868 -0.82603025 -1.017411 -0.3827567 -2.533032 + -9.897736 6.642954 10.044313 17.745338 14.678083 -4.7409983 6.9025574 + -1.5460207 -13.431607 -23.181091 -6.9765716 -1.1340516 -0.025261158 + -11.490736 -0.98068196 -2.8314056 -1.7598569 -0.40958136 -0.8879694 + -0.34210607 0.31659028 -0.09658031 0.76061964 1.3496021 2.280601 + 2.4254735 -0.048426416 -0.30820397 0.33929715 -1.9025369 2.6829236 + 8.917992 -7.0347095 -6.177149 1.1471264 0.928406 3.395796 -7.6135273 + -3.312034 -1.1857884 8.16532 1.3643141 -0.7515218 2.8079681 2.972939 + 2.209898 -1.3026403 0.27428436 1.4050107 -3.1786232 -2.23991 + -1.7728083 8.6719675 -0.007715225 1.6070875 2.4650762 -14.763551 + 4.74731 4.2538605 -0.37204972 1.2359741 -1.6259735 6.0726347 + -0.19272625 -1.4523464 5.1062555 5.156993 7.786087 1.1951859 + -0.371384 -3.2192175 0.30030414 -2.7865481 -6.1512914 1.3151727 + -2.0746167 3.7924454 -1.8045332 0.016275978 2.4537725 -1.7647833 + 0.33926266 0.4947312 -1.0805506 1.7444935 -2.8531337 -0.08640733 + 1.1643641 4.4030867 14.096523 0.91154593 7.077344 -1.825268 + 0.15667284 -1.7416267 -1.1449207 0.5241355 1.644149 -0.22344476 + 0.095424354 2.4192533 -2.1054282 0.47404295 -13.791035 0.55793864 + -0.6467289 -3.0642304 -4.2187953 -3.525773 -3.168699 -0.8448597 + -5.879744 0.4610304 4.91517 -1.2414533 0.85410076 -1.6704061 + -3.841198 8.771013 -1.0210749 4.4894695 -2.324779 1.031044 -1.2010121 + -1.4488937 0.9349262 -3.9381697 1.9427706 1.9104602 0.022106707 + -0.8322981 4.580284 8.833524 3.774918) + (list 'vector (geom:vecreal-type)))) +(format t "force = ~s~%" force) (defparameter expected-force-mag (chem:nvector-magnitude expected-force)) (defparameter force-mag (chem:nvector-magnitude force)) @@ -126,13 +100,70 @@ (test-true force-mag (< (abs (- expected-force-mag force-mag)) 1.0)) (defparameter force-acos (/ (chem:nvector-dot expected-force force) expected-force-mag force-mag)) +(format t "force-acos = ~f~%" force-acos) -(test-true force-acos (< force-acos 0.0001)) +(test-true force-acos (< force-acos 0.01)) -(format t "force-acos = ~f~%" force-acos) (defparameter min (chem:make-minimizer ef)) -(time (dotimes (i 10) +#+(or)(time (dotimes (i 10) (chem:save-coordinates-from-vector ef pos) (chem:minimize min))) -(format t "minimizer done~%") + + +(defparameter spiro (cando:load-mol2 "data/struct-0000.mol2")) + +(chem:setf-force-field-name (cando:mol spiro 0) :smirnoff) + +(defparameter ef2 (chem:make-energy-function :matter spiro)) + +(defparameter mask (chem:matter/make-mask spiro)) + +(chem:matter/walk-atoms spiro (lambda (index atm res mol) + (when (eq :pro4ss (chem:get-name res)) + (setf (aref mask index) 1)))) + +(defparameter pos2 (chem:make-nvector (chem:get-nvector-size ef2))) +(chem:load-coordinates-into-vector ef2 pos2) + + +(defun energy-components (name en pos mask) + (let ((components (chem:all-components en)) + (ht (make-hash-table))) + (format t "~s energy total = ~f~%" name (chem:evaluate-energy en pos mask)) + (loop for comp in components + for energy = (chem:energy-component-evaluate-energy en comp pos mask) + for class-name = (class-name (class-of comp)) + do (setf (gethash class-name ht) energy) + do (format t "~s ~s -> ~f~%" name (class-name (class-of comp)) energy)) + ht + ) + ) + +(defun energy-multiple-dihedral (num en pos &optional mask) + (let ((components (chem:all-components en)) + (ht (make-hash-table))) + (loop for comp in components + for class-name = (class-name (class-of comp)) + do (setf (gethash class-name ht) comp)) + (let ((dihedral (gethash 'chem:energy-dihedral ht))) + (loop for idx below num + for energy = (chem:energy-component-evaluate-energy en dihedral pos mask))))) + +(progn + (format t "Running simd1~%") + (core:set-simd-width 1) + (energy-components "simd1" ef2 pos2 mask) + (format t "Running simd8~%") + (core:set-simd-width 8) + (energy-components "simd8" ef2 pos2 mask) + ) + +(progn + (core:set-simd-width 1) + (format t "no mask simd1 timing~%") + (time (energy-multiple-dihedral 100000 ef2 pos2 mask)) + (core:set-simd-width 8) + (format t "no mask simd8 timing~%") + (time (energy-multiple-dihedral 100000 ef2 pos2 mask))) + diff --git a/src/lisp/regression-tests/run-all.lisp b/src/lisp/regression-tests/run-all.lisp index 7ccd7a67..4081b045 100644 --- a/src/lisp/regression-tests/run-all.lisp +++ b/src/lisp/regression-tests/run-all.lisp @@ -11,4 +11,4 @@ (load-if-compiled-correctly "sys:extensions;cando;src;lisp;regression-tests;leap.lisp") (load-if-compiled-correctly "sys:extensions;cando;src;lisp;regression-tests;spanning-tree.lisp") (load-if-compiled-correctly "sys:extensions;cando;src;lisp;regression-tests;energy.lisp") -(ext:quit (if (show-test-summary) 0 1)) +;;;(ext:quit (if (show-test-summary) 0 1)) diff --git a/src/lisp/render/packages.lisp b/src/lisp/render/packages.lisp new file mode 100644 index 00000000..8338d88a --- /dev/null +++ b/src/lisp/render/packages.lisp @@ -0,0 +1,19 @@ +;;; +;;; File: packages.lisp +;;; + +;;; Copyright (c) 2016-2019, Christian E. Schafmeister +;;; Published under the GPL 2.0. See COPYING +;;; + +;; +;; This is an open source license for the CANDO software from Temple University, but it is not the only one. Contact Temple University at mailto:techtransfer@temple.edu if you would like a different license. + +;; -^- +(cl:in-package #:common-lisp-user) + +(defpackage #:render + (:use #:common-lisp) + (:export + )) + diff --git a/src/lisp/render/render.lisp b/src/lisp/render/render.lisp new file mode 100644 index 00000000..59fabdca --- /dev/null +++ b/src/lisp/render/render.lisp @@ -0,0 +1,224 @@ +(in-package :render) + + +(defvar *atom-colors* (make-hash-table)) + + +(defun vector-subtract (vec1 vec2) + "Subtract vector vec2 from vec1." + (vector (- (aref vec1 0) (aref vec2 0)) + (- (aref vec1 1) (aref vec2 1)) + (- (aref vec1 2) (aref vec2 2)))) + +(defun vector-magnitude (vec) + "Calculate the magnitude of the vector." + (sqrt (+ (expt (aref vec 0) 2) + (expt (aref vec 1) 2) + (expt (aref vec 2) 2)))) + +(defun vector-normalize (vec) + "Normalize the vector." + (let ((mag (vector-magnitude vec))) + (vector (/ (aref vec 0) mag) + (/ (aref vec 1) mag) + (/ (aref vec 2) mag)))) + +(defun vector-dot (vec1 vec2) + "Dot product of vec1 and vec2." + (+ (* (aref vec1 0) (aref vec2 0)) + (* (aref vec1 1) (aref vec2 1)) + (* (aref vec1 2) (aref vec2 2)))) + +(defun vector-cross (vec1 vec2) + "Cross product of vec1 and vec2." + (vector (- (* (aref vec1 1) (aref vec2 2)) (* (aref vec1 2) (aref vec2 1))) + (- (* (aref vec1 2) (aref vec2 0)) (* (aref vec1 0) (aref vec2 2))) + (- (* (aref vec1 0) (aref vec2 1)) (* (aref vec1 1) (aref vec2 0))))) + +(defun bond-rotation-axis (atom1 atom2) + "Calculate the rotation axis for the bond." + (let* ((bond-vector (vector-subtract (pos atom2) (pos atom1))) + (y-axis (vector 0 1 0)) + (rotation-axis (vector-cross y-axis bond-vector))) + (vector-normalize rotation-axis))) + +(defun bond-rotation-angle (atom1 atom2) + "Calculate the rotation angle for the bond." + (let* ((bond-vector (vector-subtract (pos atom2) (pos atom1))) + (y-axis (vector 0 1 0))) + (acos (vector-dot (vector-normalize bond-vector) y-axis)))) +(defun rotation-axis-x (atom1 atom2) + "Calculate the x component of the rotation axis for the bond." + (let ((axis (bond-rotation-axis atom1 atom2))) + (aref axis 0))) + +(defun rotation-axis-y (atom1 atom2) + "Calculate the y component of the rotation axis for the bond." + (let ((axis (bond-rotation-axis atom1 atom2))) + (aref axis 1))) + +(defun rotation-axis-z (atom1 atom2) + "Calculate the z component of the rotation axis for the bond." + (let ((axis (bond-rotation-axis atom1 atom2))) + (aref axis 2))) + +(defun rotation-angle (atom1 atom2) + "Calculate the rotation angle for the bond." + (bond-rotation-angle atom1 atom2)) + +;; Definitions for bond-rotation-axis and bond-rotation-angle +;; along with other necessary vector functions stay the same + +(defun distance (atom1 atom2) + "Calculate the distance between two atoms." + (let ((dx (- (x-pos atom2) (x-pos atom1))) + (dy (- (y-pos atom2) (y-pos atom1))) + (dz (- (z-pos atom2) (z-pos atom1)))) + (sqrt (+ (* dx dx) (* dy dy) (* dz dz))))) + +(defun midpoint (atom1 atom2) + "Calculate the midpoint between two atoms." + (vector (/ (+ (x-pos atom1) (x-pos atom2)) 2.0) + (/ (+ (y-pos atom1) (y-pos atom2)) 2.0) + (/ (+ (z-pos atom1) (z-pos atom2)) 2.0))) + +(defun midpoint-x (atom1 atom2) + "Calculate the x-coordinate of the midpoint between two atoms." + (aref (midpoint atom1 atom2) 0)) + +(defun midpoint-y (atom1 atom2) + "Calculate the y-coordinate of the midpoint between two atoms." + (aref (midpoint atom1 atom2) 1)) + +(defun midpoint-z (atom1 atom2) + "Calculate the z-coordinate of the midpoint between two atoms." + (aref (midpoint atom1 atom2) 2)) + + +;; The rest of the molecule rendering code remains the same. + +(defclass bond () + ((atom1 :initarg :atom1 :accessor atom1) + (atom2 :initarg :atom2 :accessor atom2) + (bond-order :initarg :bond-order :accessor bond-order))) + +(defclass atom () + ((element :initarg :element :accessor element) + (pos :initarg :pos :accessor pos))) + +(defclass molecule () + ((atoms :initarg :atoms :initform (make-array 16 :adjustable t :fill-pointer 0) + :accessor atoms) + (bonds :initarg :bonds :initform (make-array 16 :adjustable t :fill-pointer 0) + :accessor bonds))) + + +(defvar *atom-colors* (make-hash-table)) + +(defun initialize-atom-colors () + (setf (gethash :C *atom-colors*) '(0.3 0.3 0.3) ; Black for Carbon + (gethash :N *atom-colors*) '(0.0 0.0 1.0) ; Blue for Nitrogen + (gethash :O *atom-colors*) '(1.0 0.0 0.0) ; Red for Oxygen + (gethash :H *atom-colors*) '(1.0 1.0 1.0) ; White for Hydrogen + (gethash :S *atom-colors*) '(1.0 1.0 0.0) ; Yellow for Sulfur + (gethash :|Br| *atom-colors*) '(0.6 0.3 0.0) ; Brown for Bromine + (gethash :F *atom-colors*) '(0.5 1.0 0.5) ; Light Green for Fluorine + ;; Add more elements and their colors here + )) + +(defun get-color (element) + (gethash element *atom-colors* '(1.0 1.0 1.0))) ; Default color (white) if not found + +(defun x-pos (atom) + (aref (pos atom) 0)) + +(defun y-pos (atom) + (aref (pos atom) 1)) + +(defun z-pos (atom) + (aref (pos atom) 2)) + +(defun render-atom (atom sphere-radius) + (let ((color (get-color (element atom)))) + (format nil + "Transform { + translation ~A ~A ~A + children [ + Shape { + geometry Sphere { radius ~A } + appearance Appearance { + material Material { diffuseColor ~A ~A ~A } + } + } + ] + }" + (x-pos atom) (y-pos atom) (z-pos atom) + sphere-radius + (first color) (second color) (third color)))) + +(defun render-bond (bond cylinder-radius) + (let ((atom1 (atom1 bond)) + (atom2 (atom2 bond))) + (format nil + "Transform { + children [ + Shape { + geometry Cylinder { + radius ~A + height ~A + } + appearance Appearance { + material Material { diffuseColor 0.5 0.5 0.5 } + } + } + ] + translation ~A ~A ~A + rotation ~A ~A ~A ~A + }" + cylinder-radius + (distance atom1 atom2) + (midpoint-x atom1 atom2) (midpoint-y atom1 atom2) (midpoint-z atom1 atom2) + (rotation-axis-x atom1 atom2) (rotation-axis-y atom1 atom2) (rotation-axis-z atom1 atom2) (rotation-angle atom1 atom2)))) + +(defun render-molecule (molecule sphere-radius cylinder-radius) + (let ((atoms (atoms molecule)) + (bonds (bonds molecule))) + (with-open-file (stream "molecule.wrl" + :direction :output + :if-exists :supersede) + (format stream "#VRML V2.0 utf8~%") + (format stream "Group { children [~%") + (dolist (atom (coerce atoms 'list)) + (format stream "~A~%" (render-atom atom sphere-radius))) + (dolist (bond (coerce bonds 'list)) + (format stream "~A~%" (render-bond bond cylinder-radius))) + (format stream "] }")))) + + +(defun translate-aggregate (aggregate) + (let ((atoms (make-array 16 :adjustable t :fill-pointer 0)) + (bonds (make-array 16 :adjustable t :fill-pointer 0)) + (atom-map (make-hash-table))) + (format t "In translate-aggregate~%") + (chem:do-atoms (atm aggregate) + (let* ((pos (chem:get-position atm)) + (natm (make-instance 'atom + :pos (vector (geom:vx pos) (geom:vy pos) (geom:vz pos)) + :element (chem:get-element atm)))) + (setf (gethash atm atom-map) natm) + (vector-push-extend natm atoms))) + (chem:map-bonds nil + (lambda (a1 a2 bo aggregate) + (let* ((na1 (gethash a1 atom-map)) + (na2 (gethash a2 atom-map)) + (nbond (make-instance 'bond + :atom1 na1 + :atom2 na2 + :bond-order bo))) + (vector-push-extend nbond bonds))) + aggregate) + (make-instance 'molecule :atoms atoms + :bonds bonds))) + +(initialize-atom-colors) +;; (render-molecule your-molecule-data sphere-radius cylinder-radius) diff --git a/src/mathematica/amber_energy_force_hessian.nb b/src/mathematica/amber_energy_force_hessian.nb index 5e2c9567..c57cf42d 100644 --- a/src/mathematica/amber_energy_force_hessian.nb +++ b/src/mathematica/amber_energy_force_hessian.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 145, 7] -NotebookDataLength[ 351506, 8274] -NotebookOptionsPosition[ 305701, 7726] -NotebookOutlinePosition[ 306376, 7751] -CellTagsIndexPosition[ 306333, 7748] +NotebookDataLength[ 2846648, 61004] +NotebookOptionsPosition[ 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It doesn' t do \ +anything useful but it looks impressive - I have got to print some of these \ +on large format posters. + +Inputs (independent variables and parameters) are on the left and drawn in \ +Black, and outputs are on the right and also drawn in Black. 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calcOffDiagonalHessian */ \"\>", "]"}], ",", + RowBox[{ + "CCode", "[", "\<\"#endif /* NONBOND_CALC_OFF_DIAGONAL_HESSIAN ]*/\"\>", + "]"}], ",", + RowBox[{"CCode", "[", "\<\"} /*calcDiagonalHessian */\"\>", "]"}], ",", + RowBox[{ + "CCode", "[", "\<\"#endif /* NONBOND_CALC_DIAGONAL_HESSIAN ]*/\"\>", + "]"}], ",", + RowBox[{"CCode", "[", "\<\"} /*calcForce */\"\>", "]"}], ",", + RowBox[{"CCode", "[", "\<\"#endif /* NONBOND_CALC_FORCE ]*/\"\>", "]"}], + ",", + RowBox[{"CCode", "[", "\<\"SKIP_term: (void)0;\"\>", "]"}]}], "}"}]}], + ",", + RowBox[{"HessianStructure", "\[Rule]", + RowBox[{"{", + RowBox[{ + RowBox[{"{", + RowBox[{"13", ",", "19", ",", "20", ",", "21", ",", "22", ",", "23"}], + "}"}], ",", + RowBox[{"{", + RowBox[{"19", ",", "14", ",", "24", ",", "25", ",", "26", ",", "27"}], + "}"}], ",", + RowBox[{"{", + RowBox[{"20", ",", "24", ",", "15", ",", "28", ",", "29", ",", "30"}], + "}"}], ",", + RowBox[{"{", + RowBox[{"21", ",", "25", ",", "28", ",", "16", ",", "31", ",", "32"}], + "}"}], ",", + RowBox[{"{", + RowBox[{"22", ",", "26", ",", "29", ",", "31", ",", "17", ",", "33"}], + "}"}], ",", + RowBox[{"{", + RowBox[{"23", ",", "27", ",", "30", ",", "32", ",", "33", ",", "18"}], + "}"}]}], "}"}]}], ",", + RowBox[{"CCode", "\[Rule]", "\<\"NOT USED\"\>"}], ",", + RowBox[{ + "MathCode", + "\[Rule]", \ +"\<\"Block[{DeltaX,DeltaY,DeltaZ,dhx1x1,dhx2x2,dhy1y1,dhy2y2,dhz1z1,dhz2z2,\ +DistanceSquared,Eeel,Energy,Evdw,fx1,fx2,fy1,fy2,fz1,fz2,gx1,gx2,gy1,gy2,gz1,\ +gz2,NonbondDistance,ohx1x2,ohx1y1,ohx1y2,ohx1z1,ohx1z2,ohx2y2,ohx2z2,ohy1x2,\ +ohy1y2,ohy1z1,ohy1z2,ohy2z2,ohz1x2,ohz1y2,ohz1z2,tx1,tx10,tx11,tx12,tx13,tx14,\ +tx15,tx16,tx17,tx18,tx19,tx2,tx20,tx21,tx22,tx23,tx24,tx25,tx26,tx27,tx28,\ +tx29,tx3,tx30,tx31,tx32,tx33,tx34,tx35,tx36,tx37,tx38,tx39,tx4,tx40,tx41,tx42,\ +tx43,tx44,tx45,tx46,tx47,tx48,tx49,tx5,tx50,tx51,tx52,tx53,tx54,tx55,tx56,\ +tx57,tx58,tx59,tx6,tx60,tx61,tx62,tx63,tx64,tx65,tx66,tx67,tx68,tx69,tx7,tx70,\ +tx71,tx72,tx73,tx74,tx75,tx76,tx77,tx78,tx79,tx8,tx80,tx81,tx82,tx83,tx84,\ +tx85,tx86,tx87,tx88,tx89,tx9,tx90,tx91,tx92,tx93,xxxDummy},\\n\\t(*NONBOND_\ +SET_PARAMETER(dQ1Q2);*)\\n\\t(*NONBOND_SET_PARAMETER(dA);*)\\n\\t(*NONBOND_\ +SET_PARAMETER(dC);*)\\n\\t(*NONBOND_SET_PARAMETER(I1);*)\\n\\t(*NONBOND_SET_\ +PARAMETER(I2);*)\\n\\t(*NONBOND_APPLY_ATOM_MASK(I1,I2);*)\\n\\t(*NONBOND_SET_\ +POSITION(x1,I1,0);*)\\n\\t(*NONBOND_SET_POSITION(y1,I1,1);*)\\n\\t(*NONBOND_\ +SET_POSITION(z1,I1,2);*)\\n\\t(*NONBOND_SET_POSITION(x2,I2,0);*)\\n\\t(*\ +NONBOND_SET_POSITION(y2,I2,1);*)\\n\\t(*NONBOND_SET_POSITION(z2,I2,2);*)\\n\\\ +ttx1=-x1; (*Rule 13*)\\n\\tDeltaX=tx1 + x2; (*Rule 14*)\\n\\ttx2=-y1; (*Rule \ +15*)\\n\\tDeltaY=tx2 + y2; (*Rule 16*)\\n\\ttx3=-z1; (*Rule \ +17*)\\n\\tDeltaZ=tx3 + z2; (*Rule 18*)\\n\\ttx4=PBX[DeltaX]; (*Rule \ +19*)\\n\\ttx5=PBY[DeltaY]; (*Rule 20*)\\n\\ttx6=PBZ[DeltaZ]; (*Rule \ +21*)\\n\\ttx7= mathPower2[tx4]; (*Rule 22*)\\n\\ttx8= mathPower2[tx5]; (*Rule \ +23*)\\n\\ttx9= mathPower2[tx6]; (*Rule 24*)\\n\\tDistanceSquared=tx7 + tx8 + \ +tx9; (*Rule 25*)\\n\\t(*BAIL_OUT_IF_CUTOFF(DistanceSquared)*)\\n\\ttx93= \ +mathReciprocal[DistanceSquared]; (*Rule 27*)\\n\\ttx91= mathPower2[tx93]; \ +(*Rule 28*)\\n\\ttx92=tx93; (*Rule 29*)\\n\\ttx81=tx91 tx92; (*Rule \ +30*)\\n\\ttx10= mathPower2[tx81]; (*Rule 31*)\\n\\ttx82= mathPower2[tx92]; \ +(*Rule 32*)\\n\\ttx83=tx92; (*Rule 33*)\\n\\ttx11=tx82 tx83; (*Rule \ +34*)\\n\\ttx12=dA tx10; (*Rule 35*)\\n\\ttx13=-(dC tx11); (*Rule \ +36*)\\n\\tEvdw=tx12 + tx13; (*Rule \ +37*)\\n\\t(*NONBOND_EVDW_ENERGY_ACCUMULATE(Evdw);*)\\n\\ttx84= \ +mathSqrt[DistanceSquared]; (*Rule 39*)\\n\\ttx14= mathReciprocal[tx84]; \ +(*Rule 40*)\\n\\tEeel=dQ1Q2 tx14; (*Rule \ +41*)\\n\\t(*NONBOND_EEEL_ENERGY_ACCUMULATE(Eeel);*)\\n\\tEnergy=Eeel + Evdw; \ +(*Rule 43*)\\n\\t(*NONBOND_ENERGY_ACCUMULATE(Energy);*)\\n\\t(*#ifdef \ +NONBOND_CALC_FORCE //[*)\\n\\t(*if ( calcForce ) {*)\\n\\ttx85= \ +mathPower2[tx91]; (*Rule 47*)\\n\\ttx15=tx81 tx85; (*Rule 48*)\\n\\ttx16= \ +mathPower2[tx82]; (*Rule 49*)\\n\\ttx86=DistanceSquared; (*Rule \ +50*)\\n\\ttx87=tx14; (*Rule 51*)\\n\\ttx88= mathReciprocal[tx86]; (*Rule 52*)\ +\\n\\ttx17=tx87 tx88; (*Rule 53*)\\n\\ttx18=12. dA tx15 tx4; (*Rule \ +54*)\\n\\ttx19=-6. dC tx16 tx4; (*Rule 55*)\\n\\ttx20=dQ1Q2 tx17 tx4; (*Rule \ +56*)\\n\\tgx1=tx18 + tx19 + tx20; (*Rule 57*)\\n\\tfx1=-gx1; (*Rule \ +58*)\\n\\t(*NONBOND_FORCE_ACCUMULATE(I1, 0, fx1 );*)\\n\\ttx21=12. dA tx15 \ +tx5; (*Rule 60*)\\n\\ttx22=-6. dC tx16 tx5; (*Rule 61*)\\n\\ttx23=dQ1Q2 tx17 \ +tx5; (*Rule 62*)\\n\\tgy1=tx21 + tx22 + tx23; (*Rule 63*)\\n\\tfy1=-gy1; \ +(*Rule 64*)\\n\\t(*NONBOND_FORCE_ACCUMULATE(I1, 1, fy1 );*)\\n\\ttx24=12. dA \ +tx15 tx6; (*Rule 66*)\\n\\ttx25=-6. dC tx16 tx6; (*Rule 67*)\\n\\ttx26=dQ1Q2 \ +tx17 tx6; (*Rule 68*)\\n\\tgz1=tx24 + tx25 + tx26; (*Rule 69*)\\n\\tfz1=-gz1; \ +(*Rule 70*)\\n\\t(*NONBOND_FORCE_ACCUMULATE(I1, 2, fz1 );*)\\n\\ttx27=-tx20; \ +(*Rule 72*)\\n\\ttx28=-12. dA tx15 tx4; (*Rule 73*)\\n\\ttx29=6. dC tx16 tx4; \ +(*Rule 74*)\\n\\tgx2=tx27 + tx28 + tx29; (*Rule 75*)\\n\\tfx2=-gx2; (*Rule \ +76*)\\n\\t(*NONBOND_FORCE_ACCUMULATE(I2, 0, fx2 );*)\\n\\ttx30=-tx23; (*Rule \ +78*)\\n\\ttx31=-12. dA tx15 tx5; (*Rule 79*)\\n\\ttx32=6. dC tx16 tx5; (*Rule \ +80*)\\n\\tgy2=tx30 + tx31 + tx32; (*Rule 81*)\\n\\tfy2=-gy2; (*Rule \ +82*)\\n\\t(*NONBOND_FORCE_ACCUMULATE(I2, 1, fy2 );*)\\n\\ttx33=-tx26; (*Rule \ +84*)\\n\\ttx34=-12. dA tx15 tx6; (*Rule 85*)\\n\\ttx35=6. dC tx16 tx6; (*Rule \ +86*)\\n\\tgz2=tx33 + tx34 + tx35; (*Rule 87*)\\n\\tfz2=-gz2; (*Rule \ +88*)\\n\\t(*NONBOND_FORCE_ACCUMULATE(I2, 2, fz2 );*)\\n\\t(*#ifdef \ +NONBOND_CALC_DIAGONAL_HESSIAN //[*)\\n\\t(*if ( calcDiagonalHessian ) \ +{*)\\n\\ttx36= mathPower2[tx85]; (*Rule 92*)\\n\\ttx37=tx81 tx82; (*Rule 93*)\ +\\n\\ttx89= mathPower2[tx86]; (*Rule 94*)\\n\\ttx90= mathReciprocal[tx89]; \ +(*Rule 95*)\\n\\ttx38=tx87 tx90; (*Rule 96*)\\n\\ttx39=-12. dA tx15; (*Rule \ +97*)\\n\\ttx40=6. dC tx16; (*Rule 98*)\\n\\ttx41=-(dQ1Q2 tx17); (*Rule \ +99*)\\n\\ttx42=168 dA tx36 tx7; (*Rule 100*)\\n\\ttx43=-48 dC tx37 tx7; \ +(*Rule 101*)\\n\\ttx44=3 dQ1Q2 tx38 tx7; (*Rule 102*)\\n\\tdhx1x1=tx39 + tx40 \ ++ tx41 + tx42 + tx43 + tx44; (*Rule \ +103*)\\n\\t(*NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 0, \ +dhx1x1);*)\\n\\ttx45=168 dA tx36 tx8; (*Rule 105*)\\n\\ttx46=-48 dC tx37 tx8; \ +(*Rule 106*)\\n\\ttx47=3 dQ1Q2 tx38 tx8; (*Rule 107*)\\n\\tdhy1y1=tx39 + tx40 \ ++ tx41 + tx45 + tx46 + tx47; (*Rule \ +108*)\\n\\t(*NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 1, \ +dhy1y1);*)\\n\\ttx48=168 dA tx36 tx9; (*Rule 110*)\\n\\ttx49=-48 dC tx37 tx9; \ +(*Rule 111*)\\n\\ttx50=3 dQ1Q2 tx38 tx9; (*Rule 112*)\\n\\tdhz1z1=tx39 + tx40 \ ++ tx41 + tx48 + tx49 + tx50; (*Rule \ +113*)\\n\\t(*NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I1, 2, \ +dhz1z1);*)\\n\\tdhx2x2=dhx1x1; (*Rule \ +115*)\\n\\t(*NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 0, \ +dhx2x2);*)\\n\\tdhy2y2=dhy1y1; (*Rule \ +117*)\\n\\t(*NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 1, \ +dhy2y2);*)\\n\\tdhz2z2=dhz1z1; (*Rule \ +119*)\\n\\t(*NONBOND_DIAGONAL_HESSIAN_ACCUMULATE(I2, 2, I2, 2, \ +dhz2z2);*)\\n\\t(*#ifdef NONBOND_CALC_OFF_DIAGONAL_HESSIAN //[*)\\n\\t(*if ( \ +calcOffDiagonalHessian ) {*)\\n\\ttx51=168 dA tx36 tx4 tx5; (*Rule \ +123*)\\n\\ttx52=-48 dC tx37 tx4 tx5; (*Rule 124*)\\n\\ttx53=3 dQ1Q2 tx38 tx4 \ +tx5; (*Rule 125*)\\n\\tohx1y1=tx51 + tx52 + tx53; (*Rule \ +126*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I1, 1, ohx1y1);*)\ +\\n\\ttx54=168 dA tx36 tx4 tx6; (*Rule 128*)\\n\\ttx55=-48 dC tx37 tx4 tx6; \ +(*Rule 129*)\\n\\ttx56=3 dQ1Q2 tx38 tx4 tx6; (*Rule 130*)\\n\\tohx1z1=tx54 + \ +tx55 + tx56; (*Rule 131*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, \ +0, I1, 2, ohx1z1);*)\\n\\ttx57=12. dA tx15; (*Rule 133*)\\n\\ttx58=-6. dC \ +tx16; (*Rule 134*)\\n\\ttx59=dQ1Q2 tx17; (*Rule 135*)\\n\\ttx60=-168 dA tx36 \ +tx7; (*Rule 136*)\\n\\ttx61=48 dC tx37 tx7; (*Rule 137*)\\n\\ttx62=-3 dQ1Q2 \ +tx38 tx7; (*Rule 138*)\\n\\tohx1x2=tx57 + tx58 + tx59 + tx60 + tx61 + tx62; \ +(*Rule 139*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 0, \ +ohx1x2);*)\\n\\ttx63=-168 dA tx36 tx4 tx5; (*Rule 141*)\\n\\ttx64=48 dC tx37 \ +tx4 tx5; (*Rule 142*)\\n\\ttx65=-3 dQ1Q2 tx38 tx4 tx5; (*Rule \ +143*)\\n\\tohx1y2=tx63 + tx64 + tx65; (*Rule \ +144*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 0, I2, 1, ohx1y2);*)\ +\\n\\ttx66=-168 dA tx36 tx4 tx6; (*Rule 146*)\\n\\ttx67=48 dC tx37 tx4 tx6; \ +(*Rule 147*)\\n\\ttx68=-3 dQ1Q2 tx38 tx4 tx6; (*Rule 148*)\\n\\tohx1z2=tx66 + \ +tx67 + tx68; (*Rule 149*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, \ +0, I2, 2, ohx1z2);*)\\n\\ttx69=168 dA tx36 tx5 tx6; (*Rule \ +151*)\\n\\ttx70=-48 dC tx37 tx5 tx6; (*Rule 152*)\\n\\ttx71=3 dQ1Q2 tx38 tx5 \ +tx6; (*Rule 153*)\\n\\tohy1z1=tx69 + tx70 + tx71; (*Rule \ +154*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I1, 2, ohy1z1);*)\ +\\n\\tohy1x2=ohx1y2; (*Rule \ +156*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 0, ohy1x2);*)\ +\\n\\ttx72=-168 dA tx36 tx8; (*Rule 158*)\\n\\ttx73=48 dC tx37 tx8; (*Rule \ +159*)\\n\\ttx74=-3 dQ1Q2 tx38 tx8; (*Rule 160*)\\n\\tohy1y2=tx57 + tx58 + \ +tx59 + tx72 + tx73 + tx74; (*Rule \ +161*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 1, I2, 1, ohy1y2);*)\ +\\n\\ttx75=-168 dA tx36 tx5 tx6; (*Rule 163*)\\n\\ttx76=48 dC tx37 tx5 tx6; \ +(*Rule 164*)\\n\\ttx77=-3 dQ1Q2 tx38 tx5 tx6; (*Rule 165*)\\n\\tohy1z2=tx75 + \ +tx76 + tx77; (*Rule 166*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, \ +1, I2, 2, ohy1z2);*)\\n\\tohz1x2=ohx1z2; (*Rule \ +168*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 0, ohz1x2);*)\ +\\n\\tohz1y2=ohy1z2; (*Rule \ +170*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 1, ohz1y2);*)\ +\\n\\ttx78=-168 dA tx36 tx9; (*Rule 172*)\\n\\ttx79=48 dC tx37 tx9; (*Rule \ +173*)\\n\\ttx80=-3 dQ1Q2 tx38 tx9; (*Rule 174*)\\n\\tohz1z2=tx57 + tx58 + \ +tx59 + tx78 + tx79 + tx80; (*Rule \ +175*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I1, 2, I2, 2, ohz1z2);*)\ +\\n\\tohx2y2=ohx1y1; (*Rule \ +177*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 1, ohx2y2);*)\ +\\n\\tohx2z2=ohx1z1; (*Rule \ +179*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 0, I2, 2, ohx2z2);*)\ +\\n\\tohy2z2=ohy1z1; (*Rule \ +181*)\\n\\t(*NONBOND_OFF_DIAGONAL_HESSIAN_ACCUMULATE(I2, 1, I2, 2, ohy2z2);*)\ +\\n\\t(*} /*if calcOffDiagonalHessian */ *)\\n\\t(*#endif /* \ +NONBOND_CALC_OFF_DIAGONAL_HESSIAN ]*/*)\\n\\t(*} /*calcDiagonalHessian \ +*/*)\\n\\t(*#endif /* NONBOND_CALC_DIAGONAL_HESSIAN ]*/*)\\n\\t(*} \ +/*calcForce */*)\\n\\t(*#endif /* NONBOND_CALC_FORCE ]*/*)\\n\\t(*SKIP_term: \ +(void)0;*)\\n{DeltaX, DeltaY, DeltaZ, Energy, Evdw, Eeel, fx1, fy1, fz1, fx2, \ +fy2, fz2, dhx1x1, dhy1y1, dhz1z1, dhx2x2, dhy2y2, dhz2z2, ohx1y1, ohx1z1, \ +ohx1x2, ohx1y2, ohx1z2, ohy1z1, ohy1x2, ohy1y2, ohy1z2, ohz1x2, ohz1y2, \ +ohz1z2, ohx2y2, ohx2z2, ohy2z2, NonbondDistance}]\\n\"\>"}]}], + "}"}]], "Output", + CellChangeTimes->{3.910272502623201*^9}, + CellLabel-> + "Out[998]=",ExpressionUUID->"34920516-3dac-42cb-9cef-3a3cd0a3a214"] +}, Open ]], + +Cell[CellGroupData[{ + +Cell[BoxData[ + RowBox[{"packGraph", "[", "nbPack", "]"}]], "Input", + CellChangeTimes->{{3.4055994669993668`*^9, 3.4055995100170727`*^9}}, + CellLabel-> + "In[999]:=",ExpressionUUID->"e46929c0-07ce-4709-bcda-8c7ac12b8862"], + +Cell[BoxData[ + GraphicsBox[{ + {RGBColor[0, 1, 0], + LineBox[{{0.06999999999999999, 75.}, {0.03, 42.857142857142854`}}]}, + {RGBColor[0, 0, 1], LineBox[{{0.17, 75.}, {0.13, 75.}}]}, + {RGBColor[0, 0, 1], LineBox[{{0.17, 75.}, {0.03, 128.57142857142858`}}]}, + {RGBColor[0, 1, 0], + LineBox[{{0.06999999999999999, 225.}, {0.03, 214.28571428571428`}}]}, + {RGBColor[0, 0, 1], LineBox[{{0.17, 225.}, {0.13, 225.}}]}, + {RGBColor[0, 0, 1], LineBox[{{0.17, 225.}, {0.03, 300.}}]}, + {RGBColor[0, 1, 0], + 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"Print",ExpressionUUID->"eae83300-0080-4caa-b4fe-cb9344e43dbf"], +Cell[2703091, 59047, 391, 9, 29, "Print",ExpressionUUID->"ed741c84-bd6b-40b7-ace5-0f35ebc3660e"], +Cell[2703485, 59058, 375, 9, 29, "Print",ExpressionUUID->"ae82c1aa-4051-4465-aa44-1177bc198c9a"] +}, Open ]], +Cell[CellGroupData[{ +Cell[2703897, 59072, 274, 5, 37, "Input",ExpressionUUID->"e46929c0-07ce-4709-bcda-8c7ac12b8862"], +Cell[2704174, 59079, 15034, 264, 210, "Output",ExpressionUUID->"0a6c695b-0e67-4557-88f8-99f6882beaf7"] +}, Open ]] +}, Open ]] }, Open ]] -}, Closed]] } ] *) diff --git a/src/mathematica/optimizeExpressions.m b/src/mathematica/optimizeExpressions.m index 3615ae2b..d1c07fbe 100644 --- a/src/mathematica/optimizeExpressions.m +++ b/src/mathematica/optimizeExpressions.m @@ -142,7 +142,7 @@ (* then *) nonTrivRules = rules; (* nonTrivialRules[rules,trivRules]; *) (*nonTrivRules = nonTrivRules//.trivRules;*) Print["Trivial rules are being removed: "<>ToString[trivRules//MatrixForm]]; - Print["After removal: " <> ToString[nonTrivRules//MatrixForm]]; + (*Print["After removal: " <> ToString[nonTrivRules//MatrixForm]];*) Return[{Rules->nonTrivRules,Changes->True}]; (* else *), Print["There were no trivial rules"]; @@ -832,7 +832,7 @@ Print[Style["Set TimesSimplify and PlusSimplify to turn these simplifications off and on",Blue,Italic,24]]; Print[Style["PlusOptimize = "<>ToString[PlusOptimize],Blue,Italic,20]]; Print[Style["TimesOptimize = "<>ToString[TimesOptimize],Blue,Italic,20]]; - Print["Collecting terms"] + Print["Collecting terms"]; np = collectTerms[np,outs]/.simplifyRules; np = collectTerms[np,outs]/.simplifyRules; np = collectTerms[np,outs]/.simplifyRules; @@ -860,7 +860,8 @@ '*) fileNamePrefix = "_"<>(Name/.pack)<>"_math"; mathExp = packAsMathematicaBlock[rules,outs]; - result = { + + result = { Name->(Name/.pack), AdditionalCDeclares->(AdditionalCDeclares/.pack), Input->(Input/.pack), @@ -1174,6 +1175,7 @@ AppendTo[be, CCode["#endif /* "<>macroPrefix<>"_CALC_DIAGONAL_HESSIAN ]*/"]]; AppendTo[be,CCode["} /*calcForce */"]]; AppendTo[be, CCode["#endif /* "<>macroPrefix<>"_CALC_FORCE ]*/"]]; + AppendTo[be,CCode["SKIP_term: (void)0;"]] ]; SetAttributes[AppendGradientForceAndHessian,HoldAll]; @@ -1234,5 +1236,3 @@ EndPackage[] - -