--- trunk/OOPSE/libmdtools/Molecule.cpp 2003/04/08 12:44:18 475 +++ trunk/OOPSE/libmdtools/Molecule.cpp 2003/04/09 04:06:43 483 @@ -195,3 +195,14 @@ double Molecule::getCOMvel( double COMvel[3] ) { return mtot; } + +void Molecule::atomicRollCall(int* molMembership) { + int i, which; + + for (i=0; i < nAtoms; i++) { + if (myAtoms[i] != NULL) { + which = myAtoms[i]->getIndex(); + molMembership[which] = myIndex; + } + } +}