CDPL::ForceField::MMFF94GradientCalculator< ValueType > Member List

This is the complete list of members for CDPL::ForceField::MMFF94GradientCalculator< ValueType >, including all inherited members.

getAngleBendingEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getBondStretchingEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getElectrostaticEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getEnabledInteractionTypes() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getFixedAtomMask() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getOutOfPlaneBendingEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getStretchBendEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getTorsionEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getTotalEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
getVanDerWaalsEnergy() const	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
MMFF94GradientCalculator()	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
MMFF94GradientCalculator(const MMFF94InteractionData &ia_data, std::size_t num_atoms)	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
operator()(const CoordsArray &coords)	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
operator()(const CoordsArray &coords, GradVector &grad)	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
resetFixedAtomMask()	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
setEnabledInteractionTypes(unsigned int types)	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
setFixedAtomMask(const Util::BitSet &mask)	CDPL::ForceField::MMFF94GradientCalculator< ValueType >
setup(const MMFF94InteractionData &ia_data, std::size_t num_atoms)	CDPL::ForceField::MMFF94GradientCalculator< ValueType >