ergo
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addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z) | Molecule | [inline] |
atoms | Molecule | |
getExtremeInternuclearDistances(ergo_real &minDist, ergo_real &maxDist) const | Molecule | |
getNuclearElectricFieldEnergy(const Vector3D &electricField) const | Molecule | |
getNuclearRepulsionEnergy() const | Molecule | |
getNumberOfElectrons() const | Molecule | |
MAX_NO_OF_ATOMS | Molecule | [static] |
Molecule() | Molecule | [inline] |
netCharge | Molecule | |
noOfAtoms | Molecule | |
setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile) | Molecule |