Molecule Member List

This is the complete list of members for Molecule, including all inherited members.
addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z)Molecule [inline]
atomsMolecule [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]
netChargeMolecule [private]
noOfAtomsMolecule [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]

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