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DENOPTIM
denoptim.molecularmodeling.ChemicalObjectModel Member List

This is the complete list of members for denoptim.molecularmodeling.ChemicalObjectModel, including all inherited members.

addBond(IAtom atmA, IAtom atmB, RingClosure nRc, BondType bndTyp)denoptim.molecularmodeling.ChemicalObjectModel
allRCACombsdenoptim.molecularmodeling.ChemicalObjectModelprivate
atmOveralScoredenoptim.molecularmodeling.ChemicalObjectModelprivate
attractorsdenoptim.molecularmodeling.ChemicalObjectModelprivate
attToAtmIDdenoptim.molecularmodeling.ChemicalObjectModelprivate
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.ChemicalObjectModelprivate
deepcopy()denoptim.molecularmodeling.ChemicalObjectModel
findAttractors()denoptim.molecularmodeling.ChemicalObjectModelprivate
fmoldenoptim.molecularmodeling.ChemicalObjectModelprivate
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
loggerdenoptim.molecularmodeling.ChemicalObjectModelprivate
molGraphdenoptim.molecularmodeling.ChemicalObjectModelprivate
molNamedenoptim.molecularmodeling.ChemicalObjectModelprivate
newRingClosuresdenoptim.molecularmodeling.ChemicalObjectModelprivate
newToOldOrderdenoptim.molecularmodeling.ChemicalObjectModelprivate
oldToNewOrderdenoptim.molecularmodeling.ChemicalObjectModelprivate
overalRCScoredenoptim.molecularmodeling.ChemicalObjectModelprivate
purgeListRotatableBonds()denoptim.molecularmodeling.ChemicalObjectModel
rotatableBndsdenoptim.molecularmodeling.ChemicalObjectModelprivate
tmoldenoptim.molecularmodeling.ChemicalObjectModelprivate
updateXYZFromINT()denoptim.molecularmodeling.ChemicalObjectModel