From 217f84f029fb4ca27d07368adaaffe822048ac7e Mon Sep 17 00:00:00 2001 From: Omar Valsson Date: Mon, 29 Nov 2021 12:30:11 +0100 Subject: [PATCH] rename action --- regtest/s2cm/rt-s2contactmodel-mpi/plumed.dat | 16 ++++++++-------- regtest/s2cm/rt-s2contactmodel-shift/plumed.dat | 16 ++++++++-------- regtest/s2cm/rt-s2contactmodel/plumed.dat | 16 ++++++++-------- src/s2cm/S2ContactModel.cpp | 4 ++-- 4 files changed, 26 insertions(+), 26 deletions(-) diff --git a/regtest/s2cm/rt-s2contactmodel-mpi/plumed.dat b/regtest/s2cm/rt-s2contactmodel-mpi/plumed.dat index dfcac7dab0..a3046dceb6 100755 --- a/regtest/s2cm/rt-s2contactmodel-mpi/plumed.dat +++ b/regtest/s2cm/rt-s2contactmodel-mpi/plumed.dat @@ -4,7 +4,7 @@ WHOLEMOLECULES STRIDE=1 ENTITY0=1-166 heavy_atoms_nh: GROUP ATOMS=1,5,7,10,11,13,15,16,18,20,22,23,24,26,28,31,32,34,36,37,39,41,43,44,45,47,49,52,53,54,55,56,57,58,61,63,66,69,70,100,102,105,106,107,109,111,113,115,119,120,121,123,125,128,129,131,133,134,135,137,139,141,143,144,145,147,149,152,153,155,157,158,160,162,164,165,166, -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_analytical @@ -14,9 +14,9 @@ S2_CONTACT_MODEL ... OFFSET_C=0.10 N_I=1 NOPBC -... S2_CONTACT_MODEL +... S2CM -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_numerical @@ -27,12 +27,12 @@ S2_CONTACT_MODEL ... N_I=1 NOPBC NUMERICAL_DERIVATIVES -... S2_CONTACT_MODEL +... S2CM DUMPDERIVATIVES ARG=S2nh_numerical STRIDE=1 FILE=s2nh_derivn FMT=%10.4f DUMPDERIVATIVES ARG=S2nh_analytical STRIDE=1 FILE=s2nh_deriva FMT=%10.4f -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_nl_analytical @@ -44,9 +44,9 @@ S2_CONTACT_MODEL ... NLIST NL_CUTOFF=0.8 NL_STRIDE=1 -... S2_CONTACT_MODEL +... S2CM -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_nl_numerical @@ -59,7 +59,7 @@ S2_CONTACT_MODEL ... NLIST NL_CUTOFF=0.8 NL_STRIDE=1 -... S2_CONTACT_MODEL +... S2CM DUMPDERIVATIVES ARG=S2nh_nl_numerical STRIDE=1 FILE=s2nh_nl_derivn FMT=%10.3f DUMPDERIVATIVES ARG=S2nh_nl_analytical STRIDE=1 FILE=s2nh_nl_deriva FMT=%10.3f diff --git a/regtest/s2cm/rt-s2contactmodel-shift/plumed.dat b/regtest/s2cm/rt-s2contactmodel-shift/plumed.dat index 9bc3417b6f..8f6fe3fb5f 100755 --- a/regtest/s2cm/rt-s2contactmodel-shift/plumed.dat +++ b/regtest/s2cm/rt-s2contactmodel-shift/plumed.dat @@ -4,7 +4,7 @@ WHOLEMOLECULES STRIDE=1 ENTITY0=1-166 heavy_atoms_nh: GROUP ATOMS=1,5,7,10,11,13,15,16,18,20,22,23,24,26,28,31,32,34,36,37,39,41,43,44,45,47,49,52,53,54,55,56,57,58,61,63,66,69,70,100,102,105,106,107,109,111,113,115,119,120,121,123,125,128,129,131,133,134,135,137,139,141,143,144,145,147,149,152,153,155,157,158,160,162,164,165,166, -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_analytical @@ -15,9 +15,9 @@ S2_CONTACT_MODEL ... N_I=1 R_SHIFT=0.12 NOPBC -... S2_CONTACT_MODEL +... S2CM -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_numerical @@ -29,12 +29,12 @@ S2_CONTACT_MODEL ... R_SHIFT=0.12 NOPBC NUMERICAL_DERIVATIVES -... S2_CONTACT_MODEL +... S2CM DUMPDERIVATIVES ARG=S2nh_numerical STRIDE=1 FILE=s2nh_derivn FMT=%10.4f DUMPDERIVATIVES ARG=S2nh_analytical STRIDE=1 FILE=s2nh_deriva FMT=%10.4f -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_nl_analytical @@ -47,9 +47,9 @@ S2_CONTACT_MODEL ... NL_CUTOFF=0.8 NL_STRIDE=1 R_SHIFT=0.12 -... S2_CONTACT_MODEL +... S2CM -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_nl_numerical @@ -63,7 +63,7 @@ S2_CONTACT_MODEL ... NL_CUTOFF=0.8 NL_STRIDE=1 R_SHIFT=0.12 -... S2_CONTACT_MODEL +... S2CM DUMPDERIVATIVES ARG=S2nh_nl_numerical STRIDE=1 FILE=s2nh_nl_derivn FMT=%10.3f DUMPDERIVATIVES ARG=S2nh_nl_analytical STRIDE=1 FILE=s2nh_nl_deriva FMT=%10.3f diff --git a/regtest/s2cm/rt-s2contactmodel/plumed.dat b/regtest/s2cm/rt-s2contactmodel/plumed.dat index dfcac7dab0..a3046dceb6 100755 --- a/regtest/s2cm/rt-s2contactmodel/plumed.dat +++ b/regtest/s2cm/rt-s2contactmodel/plumed.dat @@ -4,7 +4,7 @@ WHOLEMOLECULES STRIDE=1 ENTITY0=1-166 heavy_atoms_nh: GROUP ATOMS=1,5,7,10,11,13,15,16,18,20,22,23,24,26,28,31,32,34,36,37,39,41,43,44,45,47,49,52,53,54,55,56,57,58,61,63,66,69,70,100,102,105,106,107,109,111,113,115,119,120,121,123,125,128,129,131,133,134,135,137,139,141,143,144,145,147,149,152,153,155,157,158,160,162,164,165,166, -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_analytical @@ -14,9 +14,9 @@ S2_CONTACT_MODEL ... OFFSET_C=0.10 N_I=1 NOPBC -... S2_CONTACT_MODEL +... S2CM -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_numerical @@ -27,12 +27,12 @@ S2_CONTACT_MODEL ... N_I=1 NOPBC NUMERICAL_DERIVATIVES -... S2_CONTACT_MODEL +... S2CM DUMPDERIVATIVES ARG=S2nh_numerical STRIDE=1 FILE=s2nh_derivn FMT=%10.4f DUMPDERIVATIVES ARG=S2nh_analytical STRIDE=1 FILE=s2nh_deriva FMT=%10.4f -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_nl_analytical @@ -44,9 +44,9 @@ S2_CONTACT_MODEL ... NLIST NL_CUTOFF=0.8 NL_STRIDE=1 -... S2_CONTACT_MODEL +... S2CM -S2_CONTACT_MODEL ... +S2CM ... NH_ATOMS=87,85 HEAVY_ATOMS=heavy_atoms_nh LABEL=S2nh_nl_numerical @@ -59,7 +59,7 @@ S2_CONTACT_MODEL ... NLIST NL_CUTOFF=0.8 NL_STRIDE=1 -... S2_CONTACT_MODEL +... S2CM DUMPDERIVATIVES ARG=S2nh_nl_numerical STRIDE=1 FILE=s2nh_nl_derivn FMT=%10.3f DUMPDERIVATIVES ARG=S2nh_nl_analytical STRIDE=1 FILE=s2nh_nl_deriva FMT=%10.3f diff --git a/src/s2cm/S2ContactModel.cpp b/src/s2cm/S2ContactModel.cpp index cbc8d0970e..12adcbe19f 100644 --- a/src/s2cm/S2ContactModel.cpp +++ b/src/s2cm/S2ContactModel.cpp @@ -33,7 +33,7 @@ namespace colvar { // -//+PLUMEDOC S2CM_COLVAR S2_CONTACT_MODEL +//+PLUMEDOC S2CM_COLVAR S2CM /* S2 contact model @@ -78,7 +78,7 @@ class S2ContactModel : public Colvar { static void registerKeywords( Keywords& keys ); }; -PLUMED_REGISTER_ACTION(S2ContactModel,"S2_CONTACT_MODEL") +PLUMED_REGISTER_ACTION(S2ContactModel,"S2CM") void S2ContactModel::registerKeywords( Keywords& keys ) { Colvar::registerKeywords(keys);