test: update the test data after #724

Colvars · Oct 15, 2024 · 07d93af · 07d93af
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commit 07d93af
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Showing 9 changed files with 13,693 additions and 5,508 deletions.
diff --git a/...library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out b/...library/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.out
diff --git a/..._distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped b/..._distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.state.stripped
@@ -5,7 +5,22 @@ configuration {
 
 colvar {
   name one
-  x (      -0.3045417105333 ,  -0.00019915241487762 ,      0.95249897999093 )
+  x (     -0.30360404081666 ,  -7.3012941347679e-05 ,      0.95279828981212 )
+}
+
+colvar {
+  name group1
+  x (       8.2839564797565 ,     0.040334089702466 ,     -0.75469277487022 ,       6.9330916258798 ,     -0.55188978329377 ,      -0.5769830051483 ,       6.1553969711517 ,     -0.37594665090128 ,      0.72983610650554 ,       4.9492269022447 ,     -0.16331739498617 ,      0.72235927156532 )
+}
+
+colvar {
+  name group2
+  x (       6.8638035298209 ,     -0.26321917795372 ,       1.9077241989278 ,       6.1769195352621 ,      -0.1611081435099 ,       3.1947897437904 ,       5.3210770751533 ,       1.0951579306264 ,       3.3524452234051 ,       4.1612311509276 ,       1.0251600738253 ,       3.6934589086536 )
+}
+
+colvar {
+  name fitting_group1
+  x (       8.2839564797565 ,     0.040334089702466 ,     -0.75469277487022 ,       6.9330916258798 ,     -0.55188978329377 ,      -0.5769830051483 ,       7.0480762025172 ,      -2.0513347736704 ,     -0.93377134820149 ,       6.1553969711517 ,     -0.37594665090128 ,      0.72983610650554 ,       4.9492269022447 ,     -0.16331739498617 ,      0.72235927156532 ,       6.8638035298209 ,     -0.26321917795372 ,       1.9077241989278 ,       6.1769195352621 ,      -0.1611081435099 ,       3.1947897437904 ,       7.0809081020816 ,     -0.35496020632887 ,       4.3146586251214 ,       5.3210770751533 ,       1.0951579306264 ,       3.3524452234051 ,       4.1612311509276 ,       1.0251600738253 ,       3.6934589086536 ,       5.8432995748295 ,       2.2535778944039 ,       2.9902963417856 ,       5.2384055225152 ,       3.5783754026257 ,       2.9215354050906 ,       6.3223993673226 ,       4.5011441587991 ,       2.3655584831763 ,       3.8818312912342 ,       3.7064721784147 ,       2.0444644100133 ,       2.7920736373314 ,       4.1608362314759 ,       2.4877638737485 ,       3.9386798899873 ,       3.2395859717867 ,      0.73126389979658 ,       2.6624894551197 ,       3.0062849992536 ,     -0.10369017207615 ,       3.0530237576774 ,       2.7050981729996 ,       -1.515126439405 ,       1.5978477264343 ,       2.1831908534433 ,       0.4458975934194 ,      0.37935536668417 ,       2.5812137098021 ,      0.51015292695301 ,       2.0475904030464 ,       1.0706502363152 ,        1.069723927279 ,       1.1690699177228 ,      0.11658295312925 ,       1.6974226380185 ,       2.0431803877623 ,      -1.1033045581944 ,       2.0106005316873 ,      0.56210382605836 ,      0.61178504571473 ,       2.9428051810465 ,     -0.60199958586972 ,      0.34968520789238 ,       3.1615301713297 ,       1.3167209916681 ,       1.3457617287353 ,       3.7754423945574 ,      0.84267356054463 ,       1.9787990415851 ,       5.0254234233262 ,       2.0796156959584 ,       2.6878063101542 ,       5.6821293955537 ,     -0.33739104868865 ,       2.9146961524331 ,       4.9679941584516 ,      -1.1371464701093 ,        3.062469534534 ,       5.8877740932039 ,     -0.51179726121506 ,       3.5352900024754 ,       3.8463150986082 ,      -1.5180503491383 ,       4.5391900691402 ,       3.4442608843563 ,     -0.69961559166787 ,       5.4143954882994 ,       2.4637912416459 ,      -2.7602287545827 ,       3.8895007500064 ,       2.8949751960402 ,      -3.8174896819283 ,       4.5099047856922 ,       2.8146284855071 ,      -2.6251714284554 ,       2.6732886369457 ,       2.4014323234568 ,      -3.7726963733907 ,       1.8037184430191 ,       1.9982779981764 ,      -3.3886595184775 ,      0.88672154595831 ,      0.87409788378727 ,      -4.3225504216986 ,       1.0700082818202 ,       3.2121699488068 ,      -5.4999729212229 ,      0.81876098547252 ,       3.3291853384002 ,      -3.3690633481624 ,      0.69157744271515 ,       4.2041288719456 ,      -3.7011250996533 ,     0.046206366217123 ,        5.434092539774 ,      -2.3903901778542 ,     -0.31709933730245 ,       6.1701094743001 ,      -4.4618292827148 ,      0.98680918149928 ,       6.4395743693712 ,      -5.3588837067265 ,       0.5981100423375 ,       7.2179576344598 ,      -6.2383325096938 ,       3.6054824579338 ,       6.7336443061013 ,      -6.9602157879944 ,       4.2977470185681 ,       7.4756432850253 ,       -6.741403987979 ,       3.1822575304318 ,       5.5078493030856 ,      -4.1287524553974 ,       2.2462119095443 ,       6.4096637239512 ,      -4.8089365560512 ,       3.2066271871716 ,       7.2417022510827 ,      -4.0950888618816 ,       4.5754896432564 ,       7.2828123626203 )
 }
 
 restraint {

diff --git a/...ibrary/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj b/...ibrary/000_distancedir-fitgroup_harmonic-ddir-fixed-fit-forces/AutoDiff/test.colvars.traj