ForceFields::UFF::TorsionAngleContrib Class Reference

the torsion term for the Universal Force Field More...

#include <TorsionAngle.h>

Inheritance diagram for ForceFields::UFF::TorsionAngleContrib:

Public Member Functions
	TorsionAngleContrib ()
	TorsionAngleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double bondOrder23, int atNum2, int atNum3, RDKit::Atom::HybridizationType hyb2, RDKit::Atom::HybridizationType hyb3, const AtomicParams *at2Params, const AtomicParams *at3Params, bool endAtomIsSP2=false)
	Constructor.
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
void	scaleForceConstant (unsigned int count)
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 the Universal Force Field

Definition at line 29 of file UFF/TorsionAngle.h.

Constructor & Destructor Documentation

TorsionAngleContrib() [1/2]

ForceFields::UFF::TorsionAngleContrib::TorsionAngleContrib ( )

inline

Definition at line 31 of file UFF/TorsionAngle.h.

TorsionAngleContrib() [2/2]

ForceFields::UFF::TorsionAngleContrib::TorsionAngleContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		double	bondOrder23,
		int	atNum2,
		int	atNum3,
		RDKit::Atom::HybridizationType	hyb2,
		RDKit::Atom::HybridizationType	hyb3,
		const AtomicParams *	at2Params,
		const AtomicParams *	at3Params,
		bool	endAtomIsSP2 = false )

Constructor.

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

owner	pointer to the owning ForceField
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
bondOrder23	order of the torsional bond between atoms 2 and 3 (as a double)
atNum2	atomic number of atom2
atNum3	atomic number of atom3
hyb2	hybridization of atom2
hyb3	hybridization of atom3
at2Params	pointer to the parameters for atom 2
at3Params	pointer to the parameters for atom 3
endAtomIsSP2	(optional) This boolean is used to signal whether either atom1 or atom4 are RDKit::Atom::SP2 hybridized. This triggers a special case when either of these cases holds: atom1 is RDKit::Atom::SP2, atom2 is RDKit::Atom::SP2 and atom3 is RDKit::Atom::SP3 atom4 is RDKit::Atom::SP2, atom3 is RDKit::Atom::SP2 and atom2 is RDKit::Atom::SP3

Member Function Documentation

copy()

TorsionAngleContrib * ForceFields::UFF::TorsionAngleContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 72 of file UFF/TorsionAngle.h.

getEnergy()

double ForceFields::UFF::TorsionAngleContrib::getEnergy ( double * pos ) const

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::UFF::TorsionAngleContrib::getGrad ( double * pos, double * grad ) const

overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

scaleForceConstant()

void ForceFields::UFF::TorsionAngleContrib::scaleForceConstant ( unsigned int count )

inline

Definition at line 69 of file UFF/TorsionAngle.h.

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The documentation for this class was generated from the following file:

• UFF/TorsionAngle.h