void IndexFinder::init() { SimInfo::MoleculeIterator mi; Molecule::AtomIterator ai; Molecule::RigidBodyIterator rbIter; Molecule::BondIterator bondIter; Molecule::BendIterator bendIter; Molecule::TorsionIterator torsionIter; Molecule::InversionIterator inversionIter; Molecule* mol; Atom* atom; RigidBody* rb; Bond* bond; Bend* bend; Torsion* torsion; Inversion* inversion; for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { SelectionSet ss(nObjects_); ss.bitsets_[MOLECULE].setBitOn(mol->getGlobalIndex()); for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { ss.bitsets_[STUNTDOUBLE].setBitOn(atom->getGlobalIndex()); } for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { ss.bitsets_[STUNTDOUBLE].setBitOn(rb->getGlobalIndex()); } for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { ss.bitsets_[BOND].setBitOn(bond->getGlobalIndex()); } for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { ss.bitsets_[BEND].setBitOn(bend->getGlobalIndex()); } for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { ss.bitsets_[TORSION].setBitOn(torsion->getGlobalIndex()); } for (inversion = mol->beginInversion(inversionIter); inversion != NULL; inversion = mol->nextInversion(inversionIter)) { ss.bitsets_[INVERSION].setBitOn(inversion->getGlobalIndex()); } selectionSets_[mol->getGlobalIndex()] = ss; } }