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

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 27 of file StretchBend.h.

Constructor & Destructor Documentation

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

inline

Definition at line 29 of file StretchBend.h.

Referenced by copy().

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

Constructor.

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)