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 57af8f2251587bba3c9db701b6b885683c54fbd2..ecd2962c4cdfadfb5b748f8eaa2cfa66bcf48b46 100644 --- a/regtest/basic/rt-multirmsd/plumed.dat +++ b/regtest/basic/rt-multirmsd/plumed.dat @@ -1,3 +1,4 @@ +# MULTI_RMSD is a synonym of MULTI-RMSD rmsd0: MULTI-RMSD TYPE=MULTI-OPTIMAL NOPBC REFERENCE=test0.pdb rmsds1: MULTI-RMSD TYPE=MULTI-SIMPLE NOPBC 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 9ef3d7e68d724e749f994597f4263d8a07101ae1..8984c85014e0fd0ab81d9d990f1ba2598f92d815 100644 --- a/src/colvar/MultiRMSD.cpp +++ b/src/colvar/MultiRMSD.cpp @@ -149,6 +149,28 @@ 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 7a7d46453615497dadb2cd25c7eec0bb94ccd81e..13b5e7671956476b7812893e12115656da2c00e0 100644 --- a/src/colvar/PCARMSD.cpp +++ b/src/colvar/PCARMSD.cpp @@ -77,6 +77,7 @@ 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 mean squared displacement after optimal alignment "); keys.addFlag("SQUARED-ROOT",false," This should be set if you want RMSD instead of mean squared displacement "); + keys.addFlag("SQUARED_ROOT",false," Same as SQUARED-ROOT"); } PCARMSD::PCARMSD(const ActionOptions&ao): @@ -91,6 +92,7 @@ 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; } parseFlag("NOPBC",nopbc); checkRead(); diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp index 7aa186c57c41f3c80fc35759600b5f9d1485b2ae..6f1753ba65b40ed4a69013fb2885baeb48e22947 100644 --- a/src/colvar/PathMSDBase.cpp +++ b/src/colvar/PathMSDBase.cpp @@ -43,6 +43,8 @@ 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): @@ -62,10 +64,11 @@ 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); parseFlag("NOPBC",nopbc); - // open the file FILE* fp=fopen(reference.c_str(),"r"); std::vector<AtomNumber> aaa;