ForceFields::MMFF::NonbondedContrib Class Reference

combined vdW and charge terms for MMFF More...

#include <Nonbonded.h>

Inheritance diagram for ForceFields::MMFF::NonbondedContrib:

Public Member Functions
	NonbondedContrib ()
	NonbondedContrib (ForceField *owner)
void	addTerm (unsigned int idx1, unsigned int idx2, const MMFFVdWRijstarEps *mmffVdWConstants, bool includeCharge, double chargeTerm, std::uint8_t dielModel, bool is1_4)
	Track a new VdW pair.
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
NonbondedContrib *	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

combined vdW and charge terms for MMFF

Definition at line 22 of file MMFF/Nonbonded.h.

Constructor & Destructor Documentation

NonbondedContrib() [1/2]

ForceFields::MMFF::NonbondedContrib::NonbondedContrib ( )

inline

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

Referenced by copy().

NonbondedContrib() [2/2]

ForceFields::MMFF::NonbondedContrib::NonbondedContrib

(

ForceField *

owner

)

References ForceFields::ForceFieldContrib::ForceField.

Member Function Documentation

addTerm()

void ForceFields::MMFF::NonbondedContrib::addTerm	(	unsigned int	idx1,
		unsigned int	idx2,
		const MMFFVdWRijstarEps *	mmffVdWConstants,
		bool	includeCharge,
		double	chargeTerm,
		std::uint8_t	dielModel,
		bool	is1_4 )

Track a new VdW pair.

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 32 of file MMFF/Nonbonded.h.

References NonbondedContrib().

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::NonbondedContrib::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