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Gareth Aneurin Tribello committed Feb 4, 2025
1 parent d80e004 commit a71b5ed
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Showing 2 changed files with 6 additions and 2 deletions.
3 changes: 2 additions & 1 deletion src/gridtools/PairEntropies.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -48,7 +48,8 @@ void PairEntropies::registerKeywords( Keywords& keys ) {
keys.remove("GROUP");
keys.remove("GROUPA");
keys.remove("GROUPB");
keys.remove("ATOMS"); keys.add("atoms","ATOMS","the atoms that you would like to compute the entropies for");
keys.remove("ATOMS");
keys.add("atoms","ATOMS","the atoms that you would like to compute the entropies for");
keys.setValueDescription("vector","the a vector containing the KL-entropy that is computed from the radial distribution function around each of the atoms in the input");
keys.needsAction("PAIRENTROPY");
keys.needsAction("INTERPOLATE_GRID");
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5 changes: 4 additions & 1 deletion src/gridtools/RDF.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -107,7 +107,10 @@ RDF::RDF(const ActionOptions&ao):

// Create contact matrix
std::string natoms, str_norm_atoms, atom_str, group_str, groupa_str, groupb_str;
parse("GROUP",group_str); if( group_str.size()==0 ) parse("ATOMS",group_str);
parse("GROUP",group_str);
if( group_str.size()==0 ) {
parse("ATOMS",group_str);
}
if( group_str.length()>0 ) {
atom_str="GROUP=" + group_str;
std::vector<std::string> awords=Tools::getWords(group_str,"\t\n ,");
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Found broken examples in automatic/ANGLES.tmp
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