| addBond(IAtom atmA, IAtom atmB, RingClosure nRc, BondType bndTyp) | denoptim.molecularmodeling.ChemicalObjectModel | |
| allRCACombs | denoptim.molecularmodeling.ChemicalObjectModel | private |
| atmOveralScore | denoptim.molecularmodeling.ChemicalObjectModel | private |
| attractors | denoptim.molecularmodeling.ChemicalObjectModel | private |
| attToAtmID | denoptim.molecularmodeling.ChemicalObjectModel | private |
| ChemicalObjectModel() | denoptim.molecularmodeling.ChemicalObjectModel | |
| ChemicalObjectModel(DGraph molGraph, IAtomContainer fmol, TinkerMolecule tmol, String molName, ArrayList< ObjectPair > rotatableBnds, ArrayList< RingClosingAttractor > attractors, Map< RingClosingAttractor, Integer > attToAtmID, ArrayList< Set< ObjectPair > > allRCACombs, ArrayList< RingClosure > ringClosures, ArrayList< Integer > oldToNewOrder, ArrayList< Integer > newToOldOrder, Logger logger) | denoptim.molecularmodeling.ChemicalObjectModel | |
| ChemicalObjectModel(DGraph molGraph, IAtomContainer fmol, TinkerMolecule tmol, String molName, ArrayList< ObjectPair > rotatableBnds, ArrayList< Integer > oldToNewOrder, ArrayList< Integer > newToOldOrder, Logger logger) | denoptim.molecularmodeling.ChemicalObjectModel | |
| convertRingsToRCACombinations() | denoptim.molecularmodeling.ChemicalObjectModel | private |
| deepcopy() | denoptim.molecularmodeling.ChemicalObjectModel | |
| findAttractors() | denoptim.molecularmodeling.ChemicalObjectModel | private |
| fmol | denoptim.molecularmodeling.ChemicalObjectModel | private |
| getAtmIdOfRCA(RingClosingAttractor rca) | denoptim.molecularmodeling.ChemicalObjectModel | |
| getAtomOverlapScore() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getAttractor(int i) | denoptim.molecularmodeling.ChemicalObjectModel | |
| getAttractorsList() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getGraph() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getIAtomContainer() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getName() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getNewRingClosures() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getNewRingClosuresQuality() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getNewToOldOrder() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getNumberRotatableBonds() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getOldToNewOrder() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getRCACombinations() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getRotatableBonds() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getTinkerMolecule() | denoptim.molecularmodeling.ChemicalObjectModel | |
| getTnkAtmIdOfRCA(RingClosingAttractor rca) | denoptim.molecularmodeling.ChemicalObjectModel | |
| logger | denoptim.molecularmodeling.ChemicalObjectModel | private |
| molGraph | denoptim.molecularmodeling.ChemicalObjectModel | private |
| molName | denoptim.molecularmodeling.ChemicalObjectModel | private |
| newRingClosures | denoptim.molecularmodeling.ChemicalObjectModel | private |
| newToOldOrder | denoptim.molecularmodeling.ChemicalObjectModel | private |
| oldToNewOrder | denoptim.molecularmodeling.ChemicalObjectModel | private |
| overalRCScore | denoptim.molecularmodeling.ChemicalObjectModel | private |
| purgeListRotatableBonds() | denoptim.molecularmodeling.ChemicalObjectModel | |
| rotatableBnds | denoptim.molecularmodeling.ChemicalObjectModel | private |
| tmol | denoptim.molecularmodeling.ChemicalObjectModel | private |
| updateXYZFromINT() | denoptim.molecularmodeling.ChemicalObjectModel | |