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

Calculates the total MMFF94 force field energy for a set of atom 3D coordinates. More...

#include <MMFF94EnergyCalculator.hpp>

Public Member Functions
	MMFF94EnergyCalculator ()
	Constructs the calculator without an associated ForceField::MMFF94InteractionData instance. More...
	MMFF94EnergyCalculator (const MMFF94InteractionData &ia_data)
	Constructs the calculator and associates it with the supplied ForceField::MMFF94InteractionData instance. More...
void	setEnabledInteractionTypes (unsigned int types)
	Enables/disables specific MMFF94 interaction-type contributions. More...
unsigned int	getEnabledInteractionTypes () const
	Returns the currently enabled interaction-type contributions. More...
void	setup (const MMFF94InteractionData &ia_data)
	Associates the calculator with the supplied ForceField::MMFF94InteractionData instance. More...
template<typename CoordsArray >
const ValueType &	operator() (const CoordsArray &coords)
	Computes the total MMFF94 energy of the conformation specified by coords. More...
const ValueType &	getTotalEnergy () const
	Returns the total MMFF94 energy computed by the most recent operator()() call. More...
const ValueType &	getBondStretchingEnergy () const
	Returns the bond-stretching energy contribution computed by the most recent operator()() call. More...
const ValueType &	getAngleBendingEnergy () const
	Returns the angle-bending energy contribution computed by the most recent operator()() call. More...
const ValueType &	getStretchBendEnergy () const
	Returns the stretch-bend coupling energy contribution computed by the most recent operator()() call. More...
const ValueType &	getOutOfPlaneBendingEnergy () const
	Returns the out-of-plane bending energy contribution computed by the most recent operator()() call. More...
const ValueType &	getTorsionEnergy () const
	Returns the torsion energy contribution computed by the most recent operator()() call. More...
const ValueType &	getElectrostaticEnergy () const
	Returns the electrostatic energy contribution computed by the most recent operator()() call. More...
const ValueType &	getVanDerWaalsEnergy () const
	Returns the Van der Waals energy contribution computed by the most recent operator()() call. More...

Detailed Description

template<typename ValueType>
class CDPL::ForceField::MMFF94EnergyCalculator< ValueType >

Calculates the total MMFF94 force field energy for a set of atom 3D coordinates.

The calculator takes a ForceField::MMFF94InteractionData instance (typically produced by ForceField::MMFF94InteractionParameterizer) and computes the bond-stretching, angle-bending, stretch-bend, out-of-plane bending, torsion, electrostatic and Van der Waals energy contributions for a supplied set of atom 3D coordinates. The per-component energies are retained and made available via the dedicated accessors, the calculated sum is returned by operator()() and getTotalEnergy().

Template Parameters

ValueType

The floating-point value type used to represent the computed energies.

Constructor & Destructor Documentation

MMFF94EnergyCalculator() [1/2]

template<typename ValueType >

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

(

)

Constructs the calculator without an associated ForceField::MMFF94InteractionData instance.

operator()() will return zero until setup() has been called.

MMFF94EnergyCalculator() [2/2]

template<typename ValueType >

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

(

const MMFF94InteractionData &

ia_data

)

Constructs the calculator and associates it with the supplied ForceField::MMFF94InteractionData instance.

Parameters

ia_data

The MMFF94 interaction data to use for energy calculation.

Member Function Documentation

setEnabledInteractionTypes()

template<typename ValueType >

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

(

unsigned int

types

)

Enables/disables specific MMFF94 interaction-type contributions.

Parameters

types

Bitwise-OR combination of ForceField::InteractionType flags.

Note

Only enabled contributions are evaluated.

getEnabledInteractionTypes()

template<typename ValueType >

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

(

)

const

Returns the currently enabled interaction-type contributions.

Returns

The bitwise-OR combination of ForceField::InteractionType flags.

setup()

template<typename ValueType >

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

(

const MMFF94InteractionData &

ia_data

)

Associates the calculator with the supplied ForceField::MMFF94InteractionData instance.

Parameters

ia_data

The new MMFF94 interaction data to use for energy calculation.

operator()()

template<typename ValueType >

template<typename CoordsArray >

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

(

const CoordsArray &

coords

)

Computes the total MMFF94 energy of the conformation specified by coords.

The per-component energies are stored internally and can be retrieved via the dedicated accessors.

Template Parameters

CoordsArray

The atom coordinate array type.

Parameters

coords

The atom 3D coordinates.

Returns

A const reference to the computed total energy.

getTotalEnergy()

template<typename ValueType >

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

(

)

const

Returns the total MMFF94 energy computed by the most recent operator()() call.

Returns

A const reference to the total energy.

getBondStretchingEnergy()

template<typename ValueType >

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

(

)

const

Returns the bond-stretching energy contribution computed by the most recent operator()() call.

Returns

A const reference to the bond-stretching energy.

getAngleBendingEnergy()

template<typename ValueType >

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

(

)

const

Returns the angle-bending energy contribution computed by the most recent operator()() call.

Returns

A const reference to the angle-bending energy.

getStretchBendEnergy()

template<typename ValueType >

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

(

)

const

Returns the stretch-bend coupling energy contribution computed by the most recent operator()() call.

Returns

A const reference to the stretch-bend energy.

getOutOfPlaneBendingEnergy()

template<typename ValueType >

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

(

)

const

Returns the out-of-plane bending energy contribution computed by the most recent operator()() call.

Returns

A const reference to the out-of-plane bending energy.

getTorsionEnergy()

template<typename ValueType >

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

(

)

const

Returns the torsion energy contribution computed by the most recent operator()() call.

Returns

A const reference to the torsion energy.

getElectrostaticEnergy()

template<typename ValueType >

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

(

)

const

Returns the electrostatic energy contribution computed by the most recent operator()() call.

Returns

A const reference to the electrostatic energy.

getVanDerWaalsEnergy()

template<typename ValueType >

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

(

)

const

Returns the Van der Waals energy contribution computed by the most recent operator()() call.

Returns

A const reference to the Van der Waals energy.

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

• MMFF94EnergyCalculator.hpp