ForceFields::UFF::TorsionConstraintContrib Class Reference

A dihedral angle range constraint modelled after a TorsionContrib. More...

#include <TorsionConstraint.h>

Inheritance diagram for ForceFields::UFF::TorsionConstraintContrib:

Public Member Functions
	TorsionConstraintContrib ()
	TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, double forceConst)
	Constructor. More...
	TorsionConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, bool relative, double minDihedralDeg, double maxDihedralDeg, double forceConst)
	~TorsionConstraintContrib () override=default
double	getEnergy (double *pos) const override
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const override
	calculates our contribution to the gradients of a position More...
TorsionConstraintContrib *	copy () const override
	return a copy More...
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()
virtual double	getEnergy (double *pos) const =0
	returns our contribution to the energy of a position More...
virtual void	getGrad (double *pos, double *grad) const =0
	calculates our contribution to the gradients of a position More...
virtual ForceFieldContrib *	copy () const =0
	return a copy More...

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

Detailed Description

A dihedral angle range constraint modelled after a TorsionContrib.

Definition at line 22 of file UFF/TorsionConstraint.h.

Constructor & Destructor Documentation

TorsionConstraintContrib() [1/3]

ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib ( )

inline

Definition at line 25 of file UFF/TorsionConstraint.h.

TorsionConstraintContrib() [2/3]

ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		double	minDihedralDeg,
		double	maxDihedralDeg,
		double	forceConst
	)

Constructor.

Parameters

owner	pointer to the owning ForceField
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
minDihedralDeg	minimum dihedral angle
maxDihedralDeg	maximum dihedral angle
forceConst	force Constant

TorsionConstraintContrib() [3/3]

ForceFields::UFF::TorsionConstraintContrib::TorsionConstraintContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		bool	relative,
		double	minDihedralDeg,
		double	maxDihedralDeg,
		double	forceConst
	)

~TorsionConstraintContrib()

ForceFields::UFF::TorsionConstraintContrib::~TorsionConstraintContrib ( )

overridedefault

Member Function Documentation

copy()

TorsionConstraintContrib * ForceFields::UFF::TorsionConstraintContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 52 of file UFF/TorsionConstraint.h.

getEnergy()

double ForceFields::UFF::TorsionConstraintContrib::getEnergy ( double *  pos ) const

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::UFF::TorsionConstraintContrib::getGrad ( double *  pos, double *  grad  ) const

overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

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

• UFF/TorsionConstraint.h