The bond-stretch term for the Universal Force Field. More...

Inheritance diagram for ForceFields::UFF::BondStretchContrib:

Public Member Functions
	BondStretchContrib ()

	BondStretchContrib (ForceField owner, unsigned int idx1, unsigned int idx2, double bondOrder, const AtomicParams end1Params, const AtomicParams *end2Params)
	Constructor.

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

BondStretchContrib *	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 bond-stretch term for the Universal Force Field.

Definition at line 20 of file UFF/BondStretch.h.

Constructor & Destructor Documentation

ForceFields::UFF::BondStretchContrib::BondStretchContrib ( )

inline

Definition at line 22 of file UFF/BondStretch.h.

Referenced by copy().

ForceFields::UFF::BondStretchContrib::BondStretchContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		double	bondOrder,
		const AtomicParams *	end1Params,
		const AtomicParams *	end2Params )

Constructor.

Parameters

owner	pointer to the owning ForceField
idx1	index of end1 in the ForceField's positions
idx2	index of end2 in the ForceField's positions
bondOrder	order of the bond (as a double)
end1Params	pointer to the parameters for end1
end2Params	pointer to the parameters for end2