the torsion term for MMFF More...

#include <TorsionAngle.h>

Inheritance diagram for ForceFields::MMFF::TorsionAngleContrib:

Public Member Functions
	TorsionAngleContrib ()

	TorsionAngleContrib (ForceField *owner)
	Constructor.

void	addTerm (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFTor *mmffTorParams)

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

TorsionAngleContrib *	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 torsion term for MMFF

Definition at line 28 of file MMFF/TorsionAngle.h.

Constructor & Destructor Documentation

◆ TorsionAngleContrib() [1/2]

ForceFields::MMFF::TorsionAngleContrib::TorsionAngleContrib ( )

inline

Definition at line 30 of file MMFF/TorsionAngle.h.

Referenced by copy().

◆ TorsionAngleContrib() [2/2]

ForceFields::MMFF::TorsionAngleContrib::TorsionAngleContrib ( ForceField * owner )

Constructor.

References ForceFields::ForceFieldContrib::ForceField.

Member Function Documentation

◆ addTerm()

void ForceFields::MMFF::TorsionAngleContrib::addTerm	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		const MMFFTor *	mmffTorParams )

Adds a torsion term to the force field contrib.

The torsion is between atom1 - atom2 - atom3 - atom4 (i.e the angle between bond atom1-atom2 and bond atom3-atom4 while looking down bond atom2-atom3)

Parameters

idx1	index of atom1 in the ForceField's positions
idx2	index of atom2 in the ForceField's positions
idx3	index of atom3 in the ForceField's positions
idx4	index of atom4 in the ForceField's positions
torsionType	MMFF type of the torsional bond between atoms 2 and 3