ForceFields::MMFF::StretchBendContrib Class Reference

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

#include <StretchBend.h>

Inheritance diagram for ForceFields::MMFF::StretchBendContrib:

Public Member Functions
	StretchBendContrib ()
	StretchBendContrib (ForceField *owner)
	Constructor.
void	addTerm (const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const MMFFStbn *mmffStbnParams, const MMFFAngle *mmffAngleParams, const MMFFBond *mmffBondParams1, const MMFFBond *mmffBondParams2)
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
StretchBendContrib *	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 26 of file StretchBend.h.

Constructor & Destructor Documentation

StretchBendContrib() [1/2]

ForceFields::MMFF::StretchBendContrib::StretchBendContrib ( )

inline

Definition at line 28 of file StretchBend.h.

StretchBendContrib() [2/2]

ForceFields::MMFF::StretchBendContrib::StretchBendContrib

(

ForceField *

owner

)

Constructor.

Member Function Documentation

addTerm()

void ForceFields::MMFF::StretchBendContrib::addTerm	(	const unsigned int	idx1,
		const unsigned int	idx2,
		const unsigned int	idx3,
		const MMFFStbn *	mmffStbnParams,
		const MMFFAngle *	mmffAngleParams,
		const MMFFBond *	mmffBondParams1,
		const MMFFBond *	mmffBondParams2
	)

Adds a stretch-bend term to the force field 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()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 48 of file StretchBend.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::StretchBendContrib::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:

• StretchBend.h