ForceFields::MMFF::VdWContrib Class Reference

the van der Waals term for MMFF More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::MMFF::VdWContrib:

Public Member Functions
	VdWContrib ()
	VdWContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, const MMFFVdWRijstarEps *mmffVdWConstants)
	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...
VdWContrib *	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 van der Waals term for MMFF

Definition at line 24 of file MMFF/Nonbonded.h.

Constructor & Destructor Documentation

VdWContrib() [1/2]

ForceFields::MMFF::VdWContrib::VdWContrib ( )

inline

Definition at line 26 of file MMFF/Nonbonded.h.

VdWContrib() [2/2]

ForceFields::MMFF::VdWContrib::VdWContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		const MMFFVdWRijstarEps *	mmffVdWConstants
	)

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

Member Function Documentation

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 39 of file MMFF/Nonbonded.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::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:

• MMFF/Nonbonded.h