diff --git a/modules/conop/src/processor.cc b/modules/conop/src/processor.cc index e3206b0b478cc0e56f4194bf8ef2799876f7f876..39b393381657f5d02c7f80eb682f63f1243223a3 100644 --- a/modules/conop/src/processor.cc +++ b/modules/conop/src/processor.cc @@ -259,7 +259,10 @@ void Processor::ConnectResidues(mol::ResidueHandle rh, } } - +/// \brief Return the AtomHandle corresponding to AtomSpecList[ordinal] +/// This function assumes that the State of the AtomImpl has been set to the +/// index on the AtomSpec of the compound (see ReorderAtoms). +/// Returns an Invalid AtomHandle if the atom is not present. mol::AtomHandle Processor::LocateAtom(const mol::AtomHandleList& ahl, int ordinal) const { @@ -318,7 +321,13 @@ void Processor::ConnectAtomsOfResidue(mol::ResidueHandle rh, } } - +/// \brief Reorder atoms to follow the order in the compound AtomSpecs +/// +/// This function reorders atoms so that atom names appear in the same order as +/// the atoms in the compound's AtomSpec. Unknown atoms (ie atoms not in the +/// compound) are sorted to the back. +/// Side effect: sets the State on the AtomImpl to the index of the Atom +/// on the AtomSpecs list. void Processor::ReorderAtoms(mol::ResidueHandle residue, CompoundPtr compound, bool fix_element) const