ForceFields::MMFF::AngleBendContrib Class Reference

The angle-bend term for MMFF. More...

#include <AngleBend.h>

Inheritance diagram for ForceFields::MMFF::AngleBendContrib:

Public Member Functions
	AngleBendContrib ()
	AngleBendContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, const MMFFAngle *mmffAngleParams, const MMFFProp *mmffPropParamsCentralAtom)
	Constructor. More...
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 AngleBendContrib *	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

The angle-bend term for MMFF.

Definition at line 25 of file MMFF/AngleBend.h.

Constructor & Destructor Documentation

AngleBendContrib() [1/2]

ForceFields::MMFF::AngleBendContrib::AngleBendContrib ( )

inline

Definition at line 27 of file MMFF/AngleBend.h.

References getEnergy(), and getGrad().

Referenced by copy().

AngleBendContrib() [2/2]

ForceFields::MMFF::AngleBendContrib::AngleBendContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		const MMFFAngle *	mmffAngleParams,
		const MMFFProp *	mmffPropParamsCentralAtom
	)

Constructor.

The angle is between atom1 - atom2 - atom3

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
angleType	MMFF type of the angle (as an unsigned int)

Member Function Documentation

copy()

virtual AngleBendContrib* ForceFields::MMFF::AngleBendContrib::copy ( ) const

inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 44 of file MMFF/AngleBend.h.

References AngleBendContrib().

getEnergy()

double ForceFields::MMFF::AngleBendContrib::getEnergy ( double *  pos ) const

virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by AngleBendContrib().

getGrad()

void ForceFields::MMFF::AngleBendContrib::getGrad ( double *  pos, double *  grad  ) const

virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by AngleBendContrib().

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

• MMFF/AngleBend.h