addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z) | Molecule | [inline] |
atoms | Molecule | [private] |
clear() | Molecule | [inline] |
getAtom(int i) const | Molecule | [inline] |
getAtomListPtr() const | Molecule | [inline] |
getExtremeInternuclearDistancesQuadratic(ergo_real &minDist, ergo_real &maxDist) const | Molecule | |
getNetCharge() const | Molecule | [inline] |
getNoOfAtoms() const | Molecule | [inline] |
getNuclearElectricFieldEnergy(const Vector3D &electricField) const | Molecule | |
getNuclearRepulsionEnergyGradientContribQuadratic(ergo_real *resultGradient) const | Molecule | |
getNuclearRepulsionEnergyQuadratic() const | Molecule | |
getNumberOfElectrons() const | Molecule | |
Molecule() | Molecule | [inline] |
netCharge | Molecule | [private] |
noOfAtoms | Molecule | [private] |
replaceAtom(int i, const Atom &atom) | Molecule | [inline] |
setAtomList(const std::vector< Atom > atomList) | Molecule | [inline] |
setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile) | Molecule | |
setNetCharge(ergo_real netCharge_) | Molecule | [inline] |