CDPL::ForceField::MMFF94GradientCalculator< ValueType > Class Template Reference

#include <MMFF94GradientCalculator.hpp>

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

Constructor & Destructor Documentation

MMFF94GradientCalculator() [1/2]

template<typename ValueType >

CDPL::ForceField::MMFF94GradientCalculator< ValueType >::MMFF94GradientCalculator

(

)

MMFF94GradientCalculator() [2/2]

template<typename ValueType >

CDPL::ForceField::MMFF94GradientCalculator< ValueType >::MMFF94GradientCalculator	(	const MMFF94InteractionData &	ia_data,
		std::size_t	num_atoms
	)

Member Function Documentation

setEnabledInteractionTypes()

template<typename ValueType >

void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setEnabledInteractionTypes

(

unsigned int

types

)

getEnabledInteractionTypes()

template<typename ValueType >

unsigned int CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getEnabledInteractionTypes

(

)

const

setup()

template<typename ValueType >

void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setup	(	const MMFF94InteractionData &	ia_data,
		std::size_t	num_atoms
	)

operator()() [1/2]

template<typename ValueType >

template<typename CoordsArray >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::operator()

(

const CoordsArray &

coords

)

operator()() [2/2]

template<typename ValueType >

template<typename CoordsArray , typename GradVector >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::operator()	(	const CoordsArray &	coords,
		GradVector &	grad
	)

getTotalEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getTotalEnergy

(

)

const

getBondStretchingEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getBondStretchingEnergy

(

)

const

getAngleBendingEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getAngleBendingEnergy

(

)

const

getStretchBendEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getStretchBendEnergy

(

)

const

getOutOfPlaneBendingEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getOutOfPlaneBendingEnergy

(

)

const

getTorsionEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getTorsionEnergy

(

)

const

getElectrostaticEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getElectrostaticEnergy

(

)

const

getVanDerWaalsEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getVanDerWaalsEnergy

(

)

const

getFixedAtomMask()

template<typename ValueType >

const Util::BitSet& CDPL::ForceField::MMFF94GradientCalculator< ValueType >::getFixedAtomMask

(

)

const

setFixedAtomMask()

template<typename ValueType >

void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::setFixedAtomMask

(

const Util::BitSet &

mask

)

resetFixedAtomMask()

template<typename ValueType >

void CDPL::ForceField::MMFF94GradientCalculator< ValueType >::resetFixedAtomMask

(

)

---

The documentation for this class was generated from the following file:

• MMFF94GradientCalculator.hpp