diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp index 2aab621ac4a43b8d8b0b0bce6ed4d4d6d0ff0e4d..7daf8a429536a5d18a68eeab7cc01b07af134135 100644 --- a/src/colvar/PathMSDBase.cpp +++ b/src/colvar/PathMSDBase.cpp @@ -86,14 +86,14 @@ PathMSDBase::PathMSDBase(const ActionOptions&ao): unsigned nat=mypdb.getAtomNumbers().size(); if(nat!=mypdb.getAtomNumbers().size()) error("frames should have the same number of atoms"); if(aaa.empty()) { - aaa=mypdb.getAtomNumbers(); - log.printf(" found %d atoms in input \n",aaa.size()); - log.printf(" with indices : "); - for(unsigned i=0; i<aaa.size(); ++i) { - if(i%25==0) log<<"\n"; - log.printf("%d ",aaa[i].serial()); - } - log.printf("\n"); + aaa=mypdb.getAtomNumbers(); + log.printf(" found %d atoms in input \n",aaa.size()); + log.printf(" with indices : "); + for(unsigned i=0; i<aaa.size(); ++i) { + if(i%25==0) log<<"\n"; + log.printf("%d ",aaa[i].serial()); + } + log.printf("\n"); } if(aaa!=mypdb.getAtomNumbers()) error("frames should contain same atoms in same order"); log<<"Found PDB: "<<nframes<<" containing "<<mypdb.getAtomNumbers().size()<<" atoms\n"; diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp index da3beb758fdf1b9413daf09454f4168b49bacc0e..10c6b3d1dcba823f3d13a85b408191031e83c6b6 100644 --- a/src/mapping/Mapping.cpp +++ b/src/mapping/Mapping.cpp @@ -109,14 +109,14 @@ Mapping::Mapping(const ActionOptions&ao): if( req_args.size()>0 && atoms.size()>0 ) error("cannot mix atoms and arguments"); if( req_args.size()>0 ) requestArguments( req_args ); if( atoms.size()>0 ) { - log.printf(" found %d atoms in input \n",atoms.size()); - log.printf(" with indices : "); - for(unsigned i=0; i<atoms.size(); ++i) { - if(i%25==0) log<<"\n"; - log.printf("%d ",atoms[i].serial()); - } - log.printf("\n"); - requestAtoms( atoms ); + log.printf(" found %d atoms in input \n",atoms.size()); + log.printf(" with indices : "); + for(unsigned i=0; i<atoms.size(); ++i) { + if(i%25==0) log<<"\n"; + log.printf("%d ",atoms[i].serial()); + } + log.printf("\n"); + requestAtoms( atoms ); } // Duplicate all frames (duplicates are used by sketch-map) // mymap->duplicateFrameList(); diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp index 18c6828a17f4d711bc065e3dde2dae6eb32dd697..224dfb7493b34491f291e9398d00454eefe482dc 100644 --- a/src/mapping/PCAVars.cpp +++ b/src/mapping/PCAVars.cpp @@ -268,14 +268,14 @@ PCAVars::PCAVars(const ActionOptions& ao): // Get the arguments and atoms that are required std::vector<AtomNumber> atoms; myref->getAtomRequests( atoms, false ); std::vector<std::string> args; myref->getArgumentRequests( args, false ); - if( atoms.size()>0 ) { - log.printf(" found %d atoms in input \n",atoms.size()); - log.printf(" with indices : "); - for(unsigned i=0; i<atoms.size(); ++i) { - if(i%25==0) log<<"\n"; - log.printf("%d ",atoms[i].serial()); - } - log.printf("\n"); + if( atoms.size()>0 ) { + log.printf(" found %d atoms in input \n",atoms.size()); + log.printf(" with indices : "); + for(unsigned i=0; i<atoms.size(); ++i) { + if(i%25==0) log<<"\n"; + log.printf("%d ",atoms[i].serial()); + } + log.printf("\n"); } requestAtoms( atoms ); std::vector<Value*> req_args; interpretArgumentList( args, req_args ); requestArguments( req_args );