ForceFields::MMFF::EleContrib Class Reference

the electrostatic term for MMFF More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::MMFF::EleContrib:

Public Member Functions
	EleContrib ()
	EleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double chargeTerm, boost::uint8_t dielModel, bool is1_4)
	Constructor. More...
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position More...
virtual EleContrib *	copy () const
	return a copy More...
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
	our owning ForceField More...

Detailed Description

the electrostatic term for MMFF

Definition at line 47 of file MMFF/Nonbonded.h.

Constructor & Destructor Documentation

EleContrib() [1/2]

ForceFields::MMFF::EleContrib::EleContrib ( )

inline

Definition at line 49 of file MMFF/Nonbonded.h.

References ForceFields::MMFF::VdWContrib::getEnergy(), and ForceFields::MMFF::VdWContrib::getGrad().

EleContrib() [2/2]

ForceFields::MMFF::EleContrib::EleContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		double	chargeTerm,
		boost::uint8_t	dielModel,
		bool	is1_4
	)

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()

virtual EleContrib* ForceFields::MMFF::EleContrib::copy ( ) const

inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 63 of file MMFF/Nonbonded.h.

References ForceFields::MMFF::Utils::calcEleEnergy(), ForceFields::MMFF::Utils::calcUnscaledVdWMinimum(), ForceFields::MMFF::Utils::calcUnscaledVdWWellDepth(), ForceFields::MMFF::Utils::calcVdWEnergy(), and ForceFields::MMFF::Utils::scaleVdWParams().

getEnergy()

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

virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::EleContrib::getGrad ( double *  pos, double *  grad  ) const

virtual

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