Searched refs:moldata3D (Results 1 – 6 of 6) sorted by relevance
52 MolData3Ddescriptors moldata3D; variable84 std::vector<double> wp = moldata3D.GetRelativePol(mol); in get3DautocorrelationDesc()87 std::vector<double> wm = moldata3D.GetRelativeMW(mol); in get3DautocorrelationDesc()90 std::vector<double> wi = moldata3D.GetRelativeIonPol(mol); in get3DautocorrelationDesc()93 std::vector<double> wv = moldata3D.GetRelativeVdW(mol); in get3DautocorrelationDesc()96 std::vector<double> we = moldata3D.GetRelativeENeg(mol); in get3DautocorrelationDesc()99 std::vector<double> wu = moldata3D.GetUn(numAtoms); in get3DautocorrelationDesc()102 std::vector<double> ws = moldata3D.GetIState(mol); in get3DautocorrelationDesc()105 std::vector<double> wr = moldata3D.GetRelativeRcov(mol); in get3DautocorrelationDesc()194 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in get3DautocorrelationDescCustom()
44 MolData3Ddescriptors moldata3D; variable55 std::vector<double> IState = moldata3D.GetIStateDrag( in prepareIState()77 std::vector<double> Mass = moldata3D.GetRelativeMW(mol); in getRDFDesc()78 std::vector<double> RelativePol = moldata3D.GetRelativePol(mol); in getRDFDesc()79 std::vector<double> IonPol = moldata3D.GetRelativeIonPol(mol); in getRDFDesc()80 std::vector<double> RelativeElectroNeg = moldata3D.GetRelativeENeg(mol); in getRDFDesc()81 std::vector<double> RelativeVdW = moldata3D.GetRelativeVdW(mol); in getRDFDesc()133 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in getRDFDescCustom()
48 MolData3Ddescriptors moldata3D; variable59 std::vector<double> IState = moldata3D.GetIState(mol); in prepareIState()76 std::vector<double> Mass = moldata3D.GetRelativeMW(mol); in getMORSEDesc()77 std::vector<double> RelativePol = moldata3D.GetRelativePol(mol); in getMORSEDesc()78 std::vector<double> IonPol = moldata3D.GetRelativeIonPol(mol); in getMORSEDesc()79 std::vector<double> RelativeElectroNeg = moldata3D.GetRelativeENeg(mol); in getMORSEDesc()80 std::vector<double> RelativeVdW = moldata3D.GetRelativeVdW(mol); in getMORSEDesc()136 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in getMORSEDescCustom()
46 MolData3Ddescriptors moldata3D; variable51 std::vector<double> wp = moldata3D.GetRelativePol(mol); in get2DautocorrelationDesc()52 std::vector<double> wm = moldata3D.GetRelativeMW(mol); in get2DautocorrelationDesc()53 std::vector<double> wv = moldata3D.GetRelativeVdW(mol); in get2DautocorrelationDesc()54 std::vector<double> wi = moldata3D.GetRelativeIonPol(mol); in get2DautocorrelationDesc()55 std::vector<double> we = moldata3D.GetRelativeENeg(mol); in get2DautocorrelationDesc()56 std::vector<double> ws = moldata3D.GetIState(mol); in get2DautocorrelationDesc()154 std::vector<double> wc = moldata3D.GetCustomAtomProp(mol, customAtomPropName); in get2DautocorrelationDescCustom()
49 MolData3Ddescriptors moldata3D; variable236 weightvector = moldata3D.GetUn(numAtoms); in GetWHIMs()239 weightvector = moldata3D.GetRelativeMW(conf.getOwningMol()); in GetWHIMs()242 weightvector = moldata3D.GetRelativeVdW(conf.getOwningMol()); in GetWHIMs()245 weightvector = moldata3D.GetRelativeENeg(conf.getOwningMol()); in GetWHIMs()248 weightvector = moldata3D.GetRelativePol(conf.getOwningMol()); in GetWHIMs()251 weightvector = moldata3D.GetRelativeIonPol(conf.getOwningMol()); in GetWHIMs()254 weightvector = moldata3D.GetIState(conf.getOwningMol()); in GetWHIMs()293 moldata3D.GetCustomAtomProp(conf.getOwningMol(), customAtomPropName); in GetWHIMsCustom()
65 MolData3Ddescriptors moldata3D; variable438 moldata3D.GetCustomAtomProp(mol, customAtomPropName); in getGETAWAYDescCustom()660 std::vector<double> wp = moldata3D.GetRelativePol(mol); in getGETAWAYDesc()664 std::vector<double> wm = moldata3D.GetRelativeMW(mol); in getGETAWAYDesc()668 std::vector<double> wi = moldata3D.GetRelativeIonPol(mol); in getGETAWAYDesc()672 std::vector<double> wv = moldata3D.GetRelativeVdW(mol); in getGETAWAYDesc()676 std::vector<double> we = moldata3D.GetRelativeENeg(mol); in getGETAWAYDesc()680 std::vector<double> wu = moldata3D.GetUn(numAtoms); in getGETAWAYDesc()684 std::vector<double> ws = moldata3D.GetIState(mol); in getGETAWAYDesc()