diff --git a/src/analysis/ReadAnalysisFrames.cpp b/src/analysis/ReadAnalysisFrames.cpp index f747dfcc118c6e3bf7991f4f07fbc548e373ee67..43ea1d855b77ab79fc40483b08a82c6ffe481df0 100644 --- a/src/analysis/ReadAnalysisFrames.cpp +++ b/src/analysis/ReadAnalysisFrames.cpp @@ -50,7 +50,8 @@ void ReadAnalysisFrames::registerKeywords( Keywords& keys ){ ReadAnalysisFrames::ReadAnalysisFrames( const ActionOptions& ao ): Action(ao), AnalysisBase(ao), -clearonnextstep(false) +clearonnextstep(false), +weights_calculated(false) { parse("CLEAR",clearstride); if( clearstride!=0 ) log.printf(" clearing stored data every %d steps\n"); diff --git a/src/dimred/SketchMapRead.cpp b/src/dimred/SketchMapRead.cpp index d049075a25e89b897bb27ae6930e87cff1c49614..57c3a2e47e523758e12fdbe9e935569fe5bb5d81 100644 --- a/src/dimred/SketchMapRead.cpp +++ b/src/dimred/SketchMapRead.cpp @@ -106,7 +106,7 @@ SketchMapBase(ao) // Break if we are done if( !do_read ) break ; // Check for required properties - for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){ + for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();++it){ if( !inpdb.getArgumentValue( it->first, prop ) ) error("pdb input does not have contain property named " + it->first ); it->second.push_back(prop); } @@ -131,7 +131,7 @@ SketchMapBase(ao) requestAtoms( atoms ); std::vector<Value*> req_args; std::vector<std::string> fargs; for(unsigned i=0;i<args.size();++i){ bool found=false; - for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){ + for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();++it){ if( args[i]==it->first ){ found=true; break; } } if( !found ){ fargs.push_back( args[i] ); } @@ -144,7 +144,7 @@ SketchMapBase(ao) void SketchMapRead::minimise( Matrix<double>& projections ){ unsigned j=0; - for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){ + for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();++it){ for(unsigned i=0;i<myframes.size();++i) projections(i,j) = it->second[i]; j++; } diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp index b3e89a3648d6c747b5453778ed86add03900c9d1..93e9d5f956d2b5fc0f13b000f9010958a618db68 100644 --- a/src/mapping/Mapping.cpp +++ b/src/mapping/Mapping.cpp @@ -81,7 +81,7 @@ ActionWithVessel(ao) // Check for required properties if( !ispath ){ double prop; - for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();it++){ + for(std::map<std::string,std::vector<double> >::iterator it=property.begin(); it!=property.end();++it){ if( !mypdb.getArgumentValue( it->first, prop ) ) error("pdb input does not have contain property named " + it->first ); it->second.push_back(prop); } diff --git a/src/mapping/PropertyMap.cpp b/src/mapping/PropertyMap.cpp index a805865c38a2f360a21c77233bf9c6f49d74a7ef..de22d4739c29c7919b2ac39ff07e51db0d748a15 100644 --- a/src/mapping/PropertyMap.cpp +++ b/src/mapping/PropertyMap.cpp @@ -70,7 +70,7 @@ PathBase(ao) std::string empty; if(!nos){ - for(std::map<std::string,std::vector<double> >::iterator it=property.begin();it!=property.end();it++){ + for(std::map<std::string,std::vector<double> >::iterator it=property.begin();it!=property.end();++it){ empty="LABEL="+it->first; addVessel( "SPATH", empty, 0 ); } } diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp index f1bbee6496b783ecb9adc11ccc0ec2a103b6b955..1855a23fa65be68693311fdb6384e07bd691dfd3 100644 --- a/src/tools/PDB.cpp +++ b/src/tools/PDB.cpp @@ -388,7 +388,7 @@ void PDB::print( const double& lunits, SetupMolInfo* mymoldat, OFile& ofile, con plumed_assert( psign!=std::string::npos ); descr2="%s=%-" + fmt.substr(psign+1) + " "; } - for(std::map<std::string,double>::iterator it=arg_data.begin(); it!=arg_data.end();it++) ofile.printf( descr2.c_str(),it->first.c_str(), it->second ); + for(std::map<std::string,double>::iterator it=arg_data.begin(); it!=arg_data.end();++it) ofile.printf( descr2.c_str(),it->first.c_str(), it->second ); if( argnames.size()>0 ) ofile.printf("\n"); if( !mymoldat ){ for(unsigned i=0;i<positions.size();++i){