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)
	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

AngleBendContrib() [1/2]

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

inline

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

AngleBendContrib() [2/2]

ForceFields::MMFF::AngleBendContrib::AngleBendContrib

(

ForceField *

owner

)

Constructor.

Member Function Documentation

addTerm()

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)

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 43 of file MMFF/AngleBend.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::AngleBendContrib::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:

• MMFF/AngleBend.h