CDPL::ForceField::MMFF94EnergyCalculator< ValueType > Class Template Reference

#include <MMFF94EnergyCalculator.hpp>

Public Member Functions
	MMFF94EnergyCalculator ()
	MMFF94EnergyCalculator (const MMFF94InteractionData &ia_data)
void	setEnabledInteractionTypes (unsigned int types)
unsigned int	getEnabledInteractionTypes () const
void	setup (const MMFF94InteractionData &ia_data)
template<typename CoordsArray >
const ValueType &	operator() (const CoordsArray &coords)
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

Constructor & Destructor Documentation

MMFF94EnergyCalculator() [1/2]

template<typename ValueType >

CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::MMFF94EnergyCalculator

(

)

MMFF94EnergyCalculator() [2/2]

template<typename ValueType >

CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::MMFF94EnergyCalculator

(

const MMFF94InteractionData &

ia_data

)

Member Function Documentation

setEnabledInteractionTypes()

template<typename ValueType >

void CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::setEnabledInteractionTypes

(

unsigned int

types

)

getEnabledInteractionTypes()

template<typename ValueType >

unsigned int CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getEnabledInteractionTypes

(

)

const

setup()

template<typename ValueType >

void CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::setup

(

const MMFF94InteractionData &

ia_data

)

operator()()

template<typename ValueType >

template<typename CoordsArray >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::operator()

(

const CoordsArray &

coords

)

getTotalEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getTotalEnergy

(

)

const

getBondStretchingEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getBondStretchingEnergy

(

)

const

getAngleBendingEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getAngleBendingEnergy

(

)

const

getStretchBendEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getStretchBendEnergy

(

)

const

getOutOfPlaneBendingEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getOutOfPlaneBendingEnergy

(

)

const

getTorsionEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getTorsionEnergy

(

)

const

getElectrostaticEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getElectrostaticEnergy

(

)

const

getVanDerWaalsEnergy()

template<typename ValueType >

const ValueType& CDPL::ForceField::MMFF94EnergyCalculator< ValueType >::getVanDerWaalsEnergy

(

)

const

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

• MMFF94EnergyCalculator.hpp