ForceFields::MMFF::BondStretchContrib Class Reference

The bond-stretch term for MMFF. More...

#include <BondStretch.h>

Inheritance diagram for ForceFields::MMFF::BondStretchContrib:

Public Member Functions
	BondStretchContrib ()
	BondStretchContrib (ForceField *owner)
	Constructor.
void	addTerm (const unsigned int idx1, const unsigned int idx2, const MMFFBond *mmffBondParams)
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
BondStretchContrib *	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 bond-stretch term for MMFF.

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

Constructor & Destructor Documentation

BondStretchContrib() [1/2]

ForceFields::MMFF::BondStretchContrib::BondStretchContrib ( )

inline

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

Referenced by copy().

BondStretchContrib() [2/2]

ForceFields::MMFF::BondStretchContrib::BondStretchContrib

(

ForceField *

owner

)

Constructor.

References ForceFields::ForceFieldContrib::ForceField.

Member Function Documentation

addTerm()

void ForceFields::MMFF::BondStretchContrib::addTerm	(	const unsigned int	idx1,
		const unsigned int	idx2,
		const MMFFBond *	mmffBondParams )

Adds a bond stretch to the contrib

Parameters

idx1	index of end1 in the ForceField's positions
idx2	index of end2 in the ForceField's positions
bondType	MMFF94 type of the bond (as an unsigned int)
end1Params	pointer to the parameters for end1
end2Params	pointer to the parameters for end2

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 43 of file MMFF/BondStretch.h.

References BondStretchContrib().

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::BondStretchContrib::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/BondStretch.h