ForceFields::UFF::vdWContrib Class Reference

the van der Waals term for the Universal Force Field More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::UFF::vdWContrib:

Public Member Functions
	vdWContrib ()
	vdWContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, const AtomicParams *at1Params, const AtomicParams *at2Params, double threshMultiplier=10.0)
	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
vdWContrib *	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 van der Waals term for the Universal Force Field

The Distance Threshold For the sake of efficiency, each vdwContrib maintains a threshold distance. When the distance between the two atoms exceeds this threshold, the vdwContrib makes no contribution to either the energy or the gradient.

The threshold is set to a multiple of the vdW distance's preferred length. This multiplier can be supplied to the constructor.

Definition at line 31 of file UFF/Nonbonded.h.

Constructor & Destructor Documentation

vdWContrib() [1/2]

ForceFields::UFF::vdWContrib::vdWContrib ( )

inline

Definition at line 33 of file UFF/Nonbonded.h.

vdWContrib() [2/2]

ForceFields::UFF::vdWContrib::vdWContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		const AtomicParams *	at1Params,
		const AtomicParams *	at2Params,
		double	threshMultiplier = 10.0
	)

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
at1Params	pointer to the parameters for end1
at2Params	pointer to the parameters for end2
threshMultiplier	(optional) multiplier for the threshold calculation. See class documentation for details.

Member Function Documentation

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 51 of file UFF/Nonbonded.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::UFF::vdWContrib::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:

• UFF/Nonbonded.h