ForceFields::CrystalFF::GaussianTorsionAngleContribs Class Reference

#include <GaussianTorsionAngleContribs.h>

Inheritance diagram for ForceFields::CrystalFF::GaussianTorsionAngleContribs:

Public Member Functions
	GaussianTorsionAngleContribs ()=default
	GaussianTorsionAngleContribs (ForceField *owner)
	Constructor.
	~GaussianTorsionAngleContribs ()=default
void	addContrib (std::size_t idx1, std::size_t idx2, std::size_t idx3, std::size_t idx4, std::vector< double > energies, std::vector< double > gradients, double scaling=1.0)
double	getEnergy (double *pos) const override
	return the contribution of this contrib to the energy of a given state
void	getGrad (double *pos, double *grad) const override
GaussianTorsionAngleContribs *	copy () const override
	Copy constructor.
bool	empty () const
	Return true if there are no contributions in this contrib.
unsigned int	size () const
	Get number of contributions in this contrib.
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField

Detailed Description

Definition at line 58 of file GaussianTorsionAngleContribs.h.

Constructor & Destructor Documentation

GaussianTorsionAngleContribs() [1/2]

ForceFields::CrystalFF::GaussianTorsionAngleContribs::GaussianTorsionAngleContribs ( )

default

Referenced by copy().

GaussianTorsionAngleContribs() [2/2]

ForceFields::CrystalFF::GaussianTorsionAngleContribs::GaussianTorsionAngleContribs

(

ForceField *

owner

)

Constructor.

Parameters

owner

pointer to the owning ForceField

References ForceFields::ForceFieldContrib::ForceField.

~GaussianTorsionAngleContribs()

ForceFields::CrystalFF::GaussianTorsionAngleContribs::~GaussianTorsionAngleContribs ( )

default

Member Function Documentation

addContrib()

void ForceFields::CrystalFF::GaussianTorsionAngleContribs::addContrib	(	std::size_t	idx1,
		std::size_t	idx2,
		std::size_t	idx3,
		std::size_t	idx4,
		std::vector< double >	energies,
		std::vector< double >	gradients,
		double	scaling = 1.0 )

Add contribution to this collection. The caller is responsible that the energies and gradient lookuptables have at least to elements each!

Parameters

idx1	index of atom1 in the ForceField's positions
idx2	index of atom2 in the ForceField's positions
idx3	index of atom3 in the ForceField's positions
idx4	index of atom4 in the ForceField's positions
energies	lookup table for the energies
gradients	lookup table for the gradients
scaling	Scaling factor for energy and gradient (for K terms)

copy()

GaussianTorsionAngleContribs * ForceFields::CrystalFF::GaussianTorsionAngleContribs::copy ( ) const

inlineoverridevirtual

Copy constructor.

Implements ForceFields::ForceFieldContrib.

Definition at line 97 of file GaussianTorsionAngleContribs.h.

References GaussianTorsionAngleContribs().

empty()

bool ForceFields::CrystalFF::GaussianTorsionAngleContribs::empty ( ) const

inline

Return true if there are no contributions in this contrib.

Definition at line 102 of file GaussianTorsionAngleContribs.h.

getEnergy()

double ForceFields::CrystalFF::GaussianTorsionAngleContribs::getEnergy ( double * pos ) const

overridevirtual

return the contribution of this contrib to the energy of a given state

Parameters

pos	positions of the atoms in the current state

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::CrystalFF::GaussianTorsionAngleContribs::getGrad ( double * pos, double * grad ) const

overridevirtual

calculate the contribution of this contrib to the gradient at a given state

Parameters

pos	positions of the atoms in the current state
grad	gradients to be adapted

Implements ForceFields::ForceFieldContrib.

size()

unsigned int ForceFields::CrystalFF::GaussianTorsionAngleContribs::size ( ) const

inline

Get number of contributions in this contrib.

Definition at line 105 of file GaussianTorsionAngleContribs.h.

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

• GaussianTorsionAngleContribs.h