diff --git a/regtest/basic/rt-close-structure/plumed.dat b/regtest/basic/rt-close-structure/plumed.dat index 381ce05df6b631030bdd0e8ba9ad5c7d5154cc11..eaa25efa87d4cbb1d56b5e64b5622b6d759b9d5e 100644 --- a/regtest/basic/rt-close-structure/plumed.dat +++ b/regtest/basic/rt-close-structure/plumed.dat @@ -1,4 +1,5 @@ -p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 EPSILON=0.001 LOG-CLOSE=1 DEBUG-CLOSE=1 +# LOG_CLOSE and DEBUG_CLOSE are synonym of CLOSE and DEBUG-CLOSE +p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 EPSILON=0.001 LOG_CLOSE=1 DEBUG_CLOSE=1 p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=5 EPSILON=0.001 LOG-CLOSE=1 DEBUG-CLOSE=1 PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.2f DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv FMT=%8.2f diff --git a/regtest/basic/rt-multirmsd/plumed.dat b/regtest/basic/rt-multirmsd/plumed.dat index 3b8dc02bda0a21f80f217382327f1c9fef644ab6..92c1a3b972486864fa67312a52518a68a8b50202 100644 --- a/regtest/basic/rt-multirmsd/plumed.dat +++ b/regtest/basic/rt-multirmsd/plumed.dat @@ -1,4 +1,5 @@ -rmsd0: MULTI-RMSD TYPE=MULTI-OPTIMAL REFERENCE=test0.pdb +# MULTI_RMSD is a synonym of MULTI-RMSD +rmsd0: MULTI_RMSD TYPE=MULTI-OPTIMAL REFERENCE=test0.pdb rmsds1: MULTI-RMSD TYPE=MULTI-SIMPLE REFERENCE=test1.pdb drmsd1: MULTI-RMSD TYPE=MULTI-DRMSD REFERENCE=test2.pdb diff --git a/src/colvar/MultiRMSD.cpp b/src/colvar/MultiRMSD.cpp index a1f836f831e928cb44166ba2a01034238c42bbb2..1a45aecd9698ff0542f62599ff03fbc8abc841a4 100644 --- a/src/colvar/MultiRMSD.cpp +++ b/src/colvar/MultiRMSD.cpp @@ -148,6 +148,28 @@ END PLUMED_REGISTER_ACTION(MultiRMSD,"MULTI-RMSD") +//+PLUMEDOC DCOLVAR MULTI_RMSD +/* +An alias to the \ref MULTI-RMSD function. + +\par Examples + +Just replace \ref MULTI-RMSD with \ref MULTI_RMSD + +\plumedfile +MULTI_RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD +\endplumedfile + +*/ +//+ENDPLUMEDOC + +class Multi_RMSD : + public MultiRMSD { +}; + +PLUMED_REGISTER_ACTION(MultiRMSD,"MULTI_RMSD") + + void MultiRMSD::registerKeywords(Keywords& keys) { Colvar::registerKeywords(keys); keys.add("compulsory","REFERENCE","a file in pdb format containing the reference structure and the atoms involved in the CV."); diff --git a/src/colvar/PCARMSD.cpp b/src/colvar/PCARMSD.cpp index 4cb0921e28ef5db0d7ed94890420439fc6f0eacd..561464a4185f8cc01a460d5e8af97c5ff6c0af27 100644 --- a/src/colvar/PCARMSD.cpp +++ b/src/colvar/PCARMSD.cpp @@ -76,6 +76,7 @@ void PCARMSD::registerKeywords(Keywords& keys) { keys.addOutputComponent("eig","default","the projections on each eigenvalue are stored on values labeled eig-1, eig-2, ..."); keys.addOutputComponent("residual","default","the distance of the present configuration from the configuration supplied as AVERAGE in terms of MSD after optimal alignment "); keys.addFlag("SQUARED-ROOT",false," This should be setted if you want RMSD instead of MSD "); + keys.addFlag("SQUARED_ROOT",false," Same as SQUARED-ROOT"); } PCARMSD::PCARMSD(const ActionOptions&ao): @@ -88,6 +89,7 @@ PCARMSD::PCARMSD(const ActionOptions&ao): string f_eigenvectors; parse("EIGENVECTORS",f_eigenvectors); bool sq; parseFlag("SQUARED-ROOT",sq); + if(!sq) parseFlag("SQUARED_ROOT",sq); if (sq) { squared=false; } checkRead(); diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp index 8eab81a21da5ef9d1285bf372f449a8d4bcc06bd..de184c3110f634c0c62d6c5561ad21931f25f303 100644 --- a/src/colvar/PathMSDBase.cpp +++ b/src/colvar/PathMSDBase.cpp @@ -44,6 +44,8 @@ void PathMSDBase::registerKeywords(Keywords& keys) { keys.add("optional", "EPSILON", "(default=-1) the maximum distance between the close and the current structure, the positive value turn on the close structure method"); keys.add("optional", "LOG-CLOSE", "(default=0) value 1 enables logging regarding the close structure"); keys.add("optional", "DEBUG-CLOSE", "(default=0) value 1 enables extensive debugging info regarding the close structure, the simulation will run much slower"); + keys.add("optional", "LOG_CLOSE", "same as LOG-CLOSE"); + keys.add("optional", "DEBUG_CLOSE", "same as DEBUG-CLOSE"); } PathMSDBase::PathMSDBase(const ActionOptions&ao): @@ -62,7 +64,9 @@ PathMSDBase::PathMSDBase(const ActionOptions&ao): parse("REFERENCE",reference); parse("EPSILON", epsilonClose); parse("LOG-CLOSE", logClose); + if(!logClose) parse("LOG_CLOSE", logClose); parse("DEBUG-CLOSE", debugClose); + if(!debugClose) parse("DEBUG_CLOSE",debugClose); // open the file FILE* fp=fopen(reference.c_str(),"r");