diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp index 87b4d2002920370ec2e6421094352edfcea70874..53c09e374f024c1574d4bd4b09060b9e312f1e8c 100644 --- a/src/analysis/Histogram.cpp +++ b/src/analysis/Histogram.cpp @@ -186,7 +186,6 @@ PLUMED_REGISTER_ACTION(Histogram,"HISTOGRAM") void Histogram::registerKeywords( Keywords& keys ){ gridtools::ActionWithGrid::registerKeywords( keys ); keys.use("ARG"); keys.add("optional","DATA","input data from action with vessel and compute histogram"); - keys.add("compulsory","GRID_TYPE","flat","the type of grid on which to compute the histogram"); keys.add("compulsory","GRID_MIN","the lower bounds for the grid"); keys.add("compulsory","GRID_MAX","the upper bounds for the grid"); keys.add("optional","GRID_BIN","the number of bins for the grid"); @@ -237,31 +236,26 @@ kernel(NULL) if( myvessels.size()>0 ) narg=myvessels.size(); // Input of name and labels - std::string gtype; parse("GRID_TYPE",gtype); - std::string vstring="TYPE=" + gtype + " COMPONENTS=" + getLabel(); + std::string vstring="COMPONENTS=" + getLabel(); if( myvessels.size()>0 ){ vstring += " COORDINATES=" + myvessels[0]->getLabel(); for(unsigned i=1;i<myvessels.size();++i) vstring +="," + myvessels[i]->getLabel(); // Input for PBC - if( gtype=="flat" ){ - if( myvessels[0]->isPeriodic() ) vstring+=" PBC=T"; - else vstring+=" PBC=F"; - for(unsigned i=1;i<myvessels.size();++i){ - if( myvessels[i]->isPeriodic() ) vstring+=",T"; - else vstring+=",F"; - } + if( myvessels[0]->isPeriodic() ) vstring+=" PBC=T"; + else vstring+=" PBC=F"; + for(unsigned i=1;i<myvessels.size();++i){ + if( myvessels[i]->isPeriodic() ) vstring+=",T"; + else vstring+=",F"; } } else { vstring += " COORDINATES=" + getPntrToArgument(0)->getName(); for(unsigned i=1;i<getNumberOfArguments();++i) vstring += "," + getPntrToArgument(i)->getName(); // Input for PBC - if( gtype=="flat" ){ - if( getPntrToArgument(0)->isPeriodic() ) vstring+=" PBC=T"; - else vstring+=" PBC=F"; - for(unsigned i=1;i<getNumberOfArguments();++i){ - if( getPntrToArgument(i)->isPeriodic() ) vstring+=",T"; - else vstring+=",F"; - } + if( getPntrToArgument(0)->isPeriodic() ) vstring+=" PBC=T"; + else vstring+=" PBC=F"; + for(unsigned i=1;i<getNumberOfArguments();++i){ + if( getPntrToArgument(i)->isPeriodic() ) vstring+=",T"; + else vstring+=",F"; } } // And create the grid diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp index ab104de8792973c57ba0309781ff6bac7af3513f..04a1ee8d44e6a350f6542c409bf7786f1aa7e74f 100644 --- a/src/gridtools/FindSphericalContour.cpp +++ b/src/gridtools/FindSphericalContour.cpp @@ -37,7 +37,6 @@ namespace gridtools { class FindSphericalContour : public ContourFindingBase { private: - int rnd; unsigned nbins; double min, max; public: diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp index 4ed72bf1fb3c8d03da2fb417204f585a57f60956..a6f413cfbe9ad0d0b0aee3061bd7a1d9c14b3601 100644 --- a/src/gridtools/GridVessel.cpp +++ b/src/gridtools/GridVessel.cpp @@ -51,15 +51,8 @@ wasforced(false) std::vector<std::string> coordnames; parseVector("COORDINATES",coordnames); if( gtype==flat ){ dimension=coordnames.size(); - std::vector<std::string> spbc( dimension ); parseVector("PBC",spbc); str_min.resize( dimension); str_max.resize( dimension ); stride.resize( dimension ); max.resize( dimension ); dx.resize( dimension ); nbin.resize( dimension ); min.resize( dimension ); - pbc.resize( dimension ); - for(unsigned i=0;i<dimension;++i){ - if( spbc[i]=="F" ) pbc[i]=false; - else if( spbc[i]=="T" ) pbc[i]=true; - else plumed_error(); - } } else if( gtype==fibonacci ){ if( coordnames.size()!=3 ) error("cannot generate fibonacci grid points on surface of sphere if not 3 input coordinates"); dimension=3; @@ -72,6 +65,13 @@ wasforced(false) arg_names[n]=compnames[i]; n++; for(unsigned j=0;j<coordnames.size();++j){ arg_names[n] = "d" + compnames[i] + "_" + coordnames[j]; n++; } } + pbc.resize( dimension ); + std::vector<std::string> spbc( dimension ); parseVector("PBC",spbc); + for(unsigned i=0;i<dimension;++i){ + if( spbc[i]=="F" ) pbc[i]=false; + else if( spbc[i]=="T" ) pbc[i]=true; + else plumed_error(); + } } void GridVessel::setNoDerivatives(){