diff --git a/src/secondarystructure/SecondaryStructureRMSD.cpp b/src/secondarystructure/SecondaryStructureRMSD.cpp index 23b139c0bbae95bcc4195fa3715e3110626a4f82..06b8889ca17620882484b954d716ab0e2a4eb196 100644 --- a/src/secondarystructure/SecondaryStructureRMSD.cpp +++ b/src/secondarystructure/SecondaryStructureRMSD.cpp @@ -55,7 +55,7 @@ void SecondaryStructureRMSD::registerKeywords( Keywords& keys ){ "However, if you are using some other option, then this cannot be used"); keys.addFlag("NOPBC",false,"ignore the periodic boundary conditions when calculating distances"); keys.addFlag("VERBOSE",false,"write a more detailed output"); - keys.add("optional","NL_STRIDE","the frequency with which the neighbor list should be updated. Between neighbour list update steps all quantities " + keys.add("hidden","NL_STRIDE","the frequency with which the neighbor list should be updated. Between neighbour list update steps all quantities " "that contributed less than TOL at the previous neighbor list update step are ignored."); ActionWithVessel::registerKeywords( keys ); keys.use("LESS_THAN"); keys.use("MIN"); @@ -148,8 +148,11 @@ void SecondaryStructureRMSD::setSecondaryStructure( std::vector<Vector>& structu } if( secondary_rmsd.size()==0 && secondary_drmsd.size()==0 ){ - pos.resize( structure.size() ); - all_atoms.activateAll(); taskList.activateAll(); + pos.resize( structure.size() ); taskList.activateAll(); + for(unsigned i=0;i<taskList.getNumberActive();++i){ + for(unsigned j=0;j<colvar_atoms[i].size();++j) all_atoms.activate( colvar_atoms[i][j] ); + } + all_atoms.updateActiveMembers(); ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() ); forcesToApply.resize( getNumberOfDerivatives() );