diff --git a/src/gridtools/PairEntropy.cpp b/src/gridtools/PairEntropy.cpp index dc098fde2f..4c9369d7ac 100644 --- a/src/gridtools/PairEntropy.cpp +++ b/src/gridtools/PairEntropy.cpp @@ -46,6 +46,7 @@ PLUMED_REGISTER_ACTION(PairEntropy,"PAIRENTROPY") void PairEntropy::registerKeywords( Keywords& keys ) { RDF::registerKeywords( keys ); keys.needsAction("RDF"); + keys.add("compulsory","SIGMA","use bandwidth","an alternative method for specifying the bandwidth instead of using the BANDWIDTH keyword"); keys.setValueDescription("scalar","the KL-entropy that is computed from the radial distribution function"); keys.needsAction("INTERPOLATE_GRID"); keys.needsAction("INTEGRATE_GRID"); @@ -83,7 +84,10 @@ PairEntropy::PairEntropy(const ActionOptions&ao): parse("MAXR",maxr); parse("GRID_BIN",nbins); parse("DENSITY",dens); - parse("BANDWIDTH",bw); + parse("SIGMA",bw); + if( bw=="use bandwidth" ) { + parse("BANDWIDTH",bw); + } parse("CUTOFF",cutoff); std::string dens_str; if( dens.length()>0 ) {