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

#include <AngleBend.h>

Inheritance diagram for ForceFields::MMFF::AngleBendContrib:

Public Member Functions
	AngleBendContrib ()

	AngleBendContrib (ForceField *owner)
	Constructor.

void	addTerm (unsigned int idx1, unsigned int idx2, unsigned int idx3, const MMFFAngle mmffAngleParams, const MMFFProp mmffPropParamsCentralAtom)

double	getEnergy (double *pos) const override
	returns our contribution to the energy of a position

void	getGrad (double pos, double grad) const override
	calculates our contribution to the gradients of a position

AngleBendContrib *	copy () const override
	return a copy

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

The angle-bend term for MMFF.

Definition at line 23 of file MMFF/AngleBend.h.

Constructor & Destructor Documentation

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

inline

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

Referenced by copy().

ForceFields::MMFF::AngleBendContrib::AngleBendContrib ( ForceField * owner )

Constructor.

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

Adds an angle to the contrib The angle is between atom1 - atom2 - atom3

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