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
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