ForceFields::UFF::BondStretchContrib Class Reference

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

#include <BondStretch.h>

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. More...
double	getEnergy (double *pos) const override
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const override
	calculates our contribution to the gradients of a position More...
BondStretchContrib *	copy () const override
	return a copy More...
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()
virtual double	getEnergy (double *pos) const =0
	returns our contribution to the energy of a position More...
virtual void	getGrad (double *pos, double *grad) const =0
	calculates our contribution to the gradients of a position More...
virtual ForceFieldContrib *	copy () const =0
	return a copy More...

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField More...

Detailed Description

The bond-stretch term for the Universal Force Field.

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

Constructor & Destructor Documentation

BondStretchContrib() [1/2]

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

inline

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

BondStretchContrib() [2/2]

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

Member Function Documentation

copy()

BondStretchContrib * ForceFields::UFF::BondStretchContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 41 of file UFF/BondStretch.h.

getEnergy()

double ForceFields::UFF::BondStretchContrib::getEnergy ( double *  pos ) const

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::UFF::BondStretchContrib::getGrad ( double *  pos, double *  grad  ) const

overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

---

The documentation for this class was generated from the following file:

• UFF/BondStretch.h