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 ()
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position More...
virtual TorsionConstraintContrib *	copy () const
	return a copy More...
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
	our owning ForceField More...

Detailed Description

A dihedral angle range constraint modelled after a TorsionContrib.

Definition at line 21 of file UFF/TorsionConstraint.h.

Constructor & Destructor Documentation

TorsionConstraintContrib() [1/3]

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

inline

Definition at line 23 of file UFF/TorsionConstraint.h.

Referenced by copy().

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 ( )

inline

Definition at line 47 of file UFF/TorsionConstraint.h.

References getEnergy(), and getGrad().

Member Function Documentation

copy()

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

inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 51 of file UFF/TorsionConstraint.h.

References TorsionConstraintContrib().

getEnergy()

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

virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~TorsionConstraintContrib().

getGrad()

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

virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~TorsionConstraintContrib().

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

• UFF/TorsionConstraint.h