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Change upper wall parameter in regtest
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@jhenin
jhenin committed Jul 26, 2023
1 parent 73009f0 commit 5714c4a
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Showing 7 changed files with 53 additions and 53 deletions.
2 changes: 1 addition & 1 deletion namd/tests/library/000_distance-wall-bypassExtended-off/AutoDiff/test.colvars.out
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Expand Up @@ -130,7 +130,7 @@ colvars: # forceConstant = 0.001
colvars: # decoupling = off [default]
colvars: # targetForceConstant = -1 [default]
colvars: # lowerWalls = { 0.1 }
colvars: # upperWalls = { 0.2 }
colvars: # upperWalls = { 0.3 }
colvars: # lowerWallConstant = 0.001 [default]
colvars: # upperWallConstant = 0.001 [default]
colvars: The lower wall force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
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8 changes: 4 additions & 4 deletions namd/tests/library/000_distance-wall-bypassExtended-off/AutoDiff/test.colvars.state.stripped
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Expand Up @@ -5,10 +5,10 @@ configuration {

colvar {
name one
x 3.21549617587205e+00
v 1.63765399419808e-04
extended_x 3.20653014354441e+00
extended_v 1.63765399419808e-04
x 3.21549621301549e+00
v 1.63839888121770e-04
extended_x 3.20653095017852e+00
extended_v 1.63839888121770e-04
}

restraint {
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42 changes: 21 additions & 21 deletions namd/tests/library/000_distance-wall-bypassExtended-off/AutoDiff/test.colvars.traj
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Original file line number Diff line number Diff line change
@@ -1,22 +1,22 @@
# step one r_one v_one vr_one fa_one
0 3.20554673468334e+00 3.20554673468334e+00 0.00000000000000e+00 0.00000000000000e+00 -1.20221869387334e-02
1 3.20437148316484e+00 3.20554661526430e+00 -1.17525151850328e-03 -1.19419048416827e-07 -1.20221864610572e-02
2 3.20384207658198e+00 3.20554521661731e+00 -5.29406582859160e-04 -1.39864698615333e-06 -1.20221808664692e-02
3 3.20397336372329e+00 3.20554201761950e+00 1.31287141313052e-04 -3.19899781308815e-06 -1.20221680704780e-02
4 3.20474099372294e+00 3.20553715100348e+00 7.67629999647745e-04 -4.86661601385684e-06 -1.20221486040139e-02
5 3.20608361725515e+00 3.20553137919306e+00 1.34262353221182e-03 -5.77181042148448e-06 -1.20221255167722e-02
6 3.20790704366680e+00 3.20552603300132e+00 1.82342641164146e-03 -5.34619173897510e-06 -1.20221041320053e-02
7 3.21008979708265e+00 3.20552291735469e+00 2.18275341585361e-03 -3.11564663055446e-06 -1.20220916694188e-02
8 3.21248979691190e+00 3.20552418961958e+00 2.39999982925276e-03 1.27226489358961e-06 -1.20220967584783e-02
9 3.21495218466242e+00 3.20553221724516e+00 2.46238775052099e-03 8.02762557980444e-06 -1.20221288689807e-02
10 3.21731838884401e+00 3.20554942258746e+00 2.36620418158973e-03 1.72053422961567e-05 -1.20221976903498e-02
11 3.21943620052261e+00 3.20557812401472e+00 2.11781167860092e-03 2.87014272571360e-05 -1.20223124960589e-02
12 3.22117010488210e+00 3.20562038339497e+00 1.73390435948928e-03 4.22593802508272e-05 -1.20224815335799e-02
13 3.22241068502092e+00 3.20567787031321e+00 1.24058013882022e-03 5.74869182386481e-05 -1.20227114812528e-02
14 3.22308184564051e+00 3.20575175243336e+00 6.71160619590605e-04 7.38821201480224e-05 -1.20230070097334e-02
15 3.22314498293928e+00 3.20584261924273e+00 6.31372987673906e-05 9.08668093725243e-05 -1.20233704769709e-02
16 3.22259983048180e+00 3.20595044336978e+00 -5.45152457477549e-04 1.07824127056634e-04 -1.20238017734791e-02
17 3.22148232853223e+00 3.20607458034818e+00 -1.11750194957105e-03 1.24136978399328e-04 -1.20242983213927e-02
18 3.21986023795765e+00 3.20621380472449e+00 -1.62209057458140e-03 1.39224376306895e-04 -1.20248552188980e-02
19 3.21782725344634e+00 3.20636637814499e+00 -2.03298451131184e-03 1.52573420503577e-04 -1.20254655125800e-02
20 3.21549617587205e+00 3.20653014354441e+00 -2.33107757428819e-03 1.63765399419808e-04 -1.20261205741777e-02
0 3.20554673468334e+00 3.20554673468334e+00 0.00000000000000e+00 0.00000000000000e+00 -1.16221869387334e-02
1 3.20437148316484e+00 3.20554661923758e+00 -1.17525151850328e-03 -1.15445759728991e-07 -1.16221864769503e-02
2 3.20384207658804e+00 3.20554522853325e+00 -5.29406576805336e-04 -1.39070433041396e-06 -1.16221809141330e-02
3 3.20397336375347e+00 3.20554204143963e+00 1.31287165431537e-04 -3.18709362372464e-06 -1.16221681657585e-02
4 3.20474099381307e+00 3.20553719067761e+00 7.67630059602453e-04 -4.85076201650243e-06 -1.16221487627105e-02
5 3.20608361746435e+00 3.20553143865541e+00 1.34262365128279e-03 -5.75202220486511e-06 -1.16221257546216e-02
6 3.20790704408264e+00 3.20552611616669e+00 1.82342661828994e-03 -5.32248871654545e-06 -1.16221044646668e-02
7 3.21008979782599e+00 3.20552302811470e+00 2.18275374334675e-03 -3.08805199324812e-06 -1.16220921124588e-02
8 3.21248979814124e+00 3.20552433183893e+00 2.40000031525378e-03 1.30372423308412e-06 -1.16220973273557e-02
9 3.21495218657788e+00 3.20553239475798e+00 2.46238843663571e-03 8.06291905077686e-06 -1.16221295790319e-02
10 3.21731839169077e+00 3.20554963919372e+00 2.36620511289365e-03 1.72444357411129e-05 -1.16221985567749e-02
11 3.21943620459394e+00 3.20557838347673e+00 2.11781290316582e-03 2.87442830099992e-05 -1.16223135339069e-02
12 3.22117011052185e+00 3.20562068943396e+00 1.73390592791511e-03 4.23059572215591e-05 -1.16224827577358e-02
13 3.22241069262564e+00 3.20567822660596e+00 1.24058210378664e-03 5.75371720037448e-05 -1.16227129064238e-02
14 3.22308185566108e+00 3.20575216260901e+00 6.71163035445232e-04 7.39360030463537e-05 -1.16230086504360e-02
15 3.22314499588221e+00 3.20584308687961e+00 6.31402211261900e-05 9.09242706060132e-05 -1.16233723475184e-02
16 3.22259984691011e+00 3.20595097199241e+00 -5.45148972103338e-04 1.07885112795286e-04 -1.16238038879696e-02
17 3.22148234906601e+00 3.20607517342430e+00 -1.11749784410220e-03 1.24201431890135e-04 -1.16243006936972e-02
18 3.21986026327429e+00 3.20621446566228e+00 -1.62208579171264e-03 1.39292237986185e-04 -1.16248578626491e-02
19 3.21782728428053e+00 3.20636711029040e+00 -2.03297899376365e-03 1.52644628112363e-04 -1.16254684411616e-02
20 3.21549621301549e+00 3.20653095017852e+00 -2.33107126504306e-03 1.63839888121770e-04 -1.16261238007141e-02
2 changes: 1 addition & 1 deletion namd/tests/library/000_distance-wall-bypassExtended-off/AutoDiff/test.restart.colvars.out
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Original file line number Diff line number Diff line change
Expand Up @@ -130,7 +130,7 @@ colvars: # forceConstant = 0.001
colvars: # decoupling = off [default]
colvars: # targetForceConstant = -1 [default]
colvars: # lowerWalls = { 0.1 }
colvars: # upperWalls = { 0.2 }
colvars: # upperWalls = { 0.3 }
colvars: # lowerWallConstant = 0.001 [default]
colvars: # upperWallConstant = 0.001 [default]
colvars: The lower wall force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
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8 changes: 4 additions & 4 deletions ...library/000_distance-wall-bypassExtended-off/AutoDiff/test.restart.colvars.state.stripped
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Original file line number Diff line number Diff line change
Expand Up @@ -5,10 +5,10 @@ configuration {

colvar {
name one
x 3.21130917292044e+00
v 1.00951348854985e-04
extended_x 3.20938126631322e+00
extended_v 1.00951348854985e-04
x 3.21130958093225e+00
v 1.01074979342738e-04
extended_x 3.20938413437057e+00
extended_v 1.01074979342738e-04
}

restraint {
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42 changes: 21 additions & 21 deletions namd/tests/library/000_distance-wall-bypassExtended-off/AutoDiff/test.restart.colvars.traj
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Original file line number Diff line number Diff line change
@@ -1,22 +1,22 @@
# step one r_one v_one vr_one fa_one
20 3.21549617587205e+00 3.20653014354441e+00 0.00000000000000e+00 1.63765399419808e-04 -1.20261205741776e-02
21 3.21299146691002e+00 3.20670263860492e+00 -2.50470896202648e-03 1.72495060509838e-04 -1.20268105544197e-02
22 3.21044140002284e+00 3.20688122102521e+00 -2.55006688718051e-03 1.78582420285797e-04 -1.20275248841008e-02
23 3.20797012436086e+00 3.20706319772925e+00 -2.47127566198468e-03 1.81976704044760e-04 -1.20282527909170e-02
24 3.20569018980129e+00 3.20724595005470e+00 -2.27993455957121e-03 1.82752325450367e-04 -1.20289838002188e-02
25 3.20369626842688e+00 3.20742704741977e+00 -1.99392137440801e-03 1.81097365062805e-04 -1.20297081896791e-02
26 3.20206071195224e+00 3.20760434315979e+00 -1.63555647464264e-03 1.77295740027368e-04 -1.20304173726392e-02
27 3.20083128306446e+00 3.20777604805432e+00 -1.22942888777944e-03 1.71704894527817e-04 -1.20311041922173e-02
28 3.20003097897692e+00 3.20794077923291e+00 -8.00304087535064e-04 1.64731178591497e-04 -1.20317631169316e-02
29 3.19965949808046e+00 3.20809758423739e+00 -3.71480896461218e-04 1.56805004478955e-04 -1.20323903369496e-02
30 3.19969592066247e+00 3.20824594166424e+00 3.64225820090880e-05 1.48357426850803e-04 -1.20329837666570e-02
31 3.20010221754926e+00 3.20838574103230e+00 4.06296886787061e-04 1.39799368064253e-04 -1.20335429641292e-02
32 3.20082741979556e+00 3.20851724535854e+00 7.25202246302015e-04 1.31504326231438e-04 -1.20340689814341e-02
33 3.20181227110765e+00 3.20864104059407e+00 9.84851312094914e-04 1.23795235534061e-04 -1.20345641623763e-02
34 3.20299412053733e+00 3.20875797656227e+00 1.18184942967092e-03 1.16935968202223e-04 -1.20350319062491e-02
35 3.20431162261699e+00 3.20886910428595e+00 1.31750207966386e-03 1.11127723682791e-04 -1.20354764171438e-02
36 3.20570880302891e+00 3.20897561440447e+00 1.39718041191950e-03 1.06510118513249e-04 -1.20359024576179e-02
37 3.20713815036053e+00 3.20907878075410e+00 1.42934733162248e-03 1.03166349632568e-04 -1.20363151230164e-02
38 3.20856270818102e+00 3.20917991221892e+00 1.42455782049122e-03 1.01131464818439e-04 -1.20367196488757e-02
39 3.20995731353255e+00 3.20928031496436e+00 1.39460535153013e-03 1.00402745444511e-04 -1.20371212598575e-02
40 3.21130917292044e+00 3.20938126631322e+00 1.35185938788940e-03 1.00951348854985e-04 -1.20375250652529e-02
20 3.21549621301549e+00 3.20653095017852e+00 0.00000000000000e+00 1.63839888121770e-04 -1.16261238007141e-02
21 3.21299151121102e+00 3.20670352294153e+00 -2.50470180446749e-03 1.72572763011582e-04 -1.16268140917661e-02
22 3.21044145238583e+00 3.20688218620849e+00 -2.55005882518766e-03 1.78663266959169e-04 -1.16275287448340e-02
23 3.20797018574579e+00 3.20706424683154e+00 -2.47126664004549e-03 1.82060623050948e-04 -1.16282569873262e-02
24 3.20569026122289e+00 3.20724708607441e+00 -2.27992452289572e-03 1.82839242865593e-04 -1.16289883442976e-02
25 3.20369635095381e+00 3.20742827327941e+00 -1.99391026908335e-03 1.81187205005368e-04 -1.16297130931177e-02
26 3.20206080670596e+00 3.20760566170420e+00 -1.63554424784840e-03 1.77388424785744e-04 -1.16304226468168e-02
27 3.20083139121777e+00 3.20777746204889e+00 -1.22941548818822e-03 1.71800344689496e-04 -1.16311098481956e-02
28 3.20003110175216e+00 3.20794229136206e+00 -8.00289465613613e-04 1.64829313172020e-04 -1.16317691654482e-02
29 3.19965963674732e+00 3.20809919710311e+00 -3.71465004831428e-04 1.56905741050733e-04 -1.16323967884124e-02
30 3.19969607653556e+00 3.20824765778478e+00 3.64397882326450e-05 1.48460681671230e-04 -1.16329906311391e-02
31 3.20010239198518e+00 3.20838756284098e+00 4.06315449623662e-04 1.39905056202667e-04 -1.16335502513639e-02
32 3.20082761419017e+00 3.20851917520268e+00 7.25222204989162e-04 1.31612361694413e-04 -1.16340767008107e-02
33 3.20181248689262e+00 3.20864308073407e+00 9.84872702445738e-04 1.23905531389011e-04 -1.16345723229363e-02
34 3.20299435917704e+00 3.20876012917077e+00 1.18187228442679e-03 1.17048436698551e-04 -1.16350405166831e-02
35 3.20431188560568e+00 3.20887137144714e+00 1.31752642863958e-03 1.11242276370810e-04 -1.16354854857885e-02
36 3.20570909188769e+00 3.20897799811350e+00 1.39720628201090e-03 1.06626666360912e-04 -1.16359119924540e-02
37 3.20713846663531e+00 3.20908128291664e+00 1.42937474761640e-03 1.03284803139886e-04 -1.16363251316666e-02
38 3.20856305344034e+00 3.20918253465077e+00 1.42458680502822e-03 1.01251734130282e-04 -1.16367301386031e-02
39 3.20995768936497e+00 3.20928305939123e+00 1.39463592463418e-03 1.00524740461639e-04 -1.16371322375649e-02
40 3.21130958093225e+00 3.20938413437057e+00 1.35189156727877e-03 1.01074979342738e-04 -1.16375365374823e-02
2 changes: 1 addition & 1 deletion namd/tests/library/000_distance-wall-bypassExtended-off/test.in
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,7 @@ colvar {
harmonicWalls {
colvars one
lowerWalls 0.1
upperWalls 0.2
upperWalls 0.3
forceConstant 0.001
bypassExtendedLagrangian off
}

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