ForceFields::UFF::Utils Namespace Reference

Functions
RDKIT_FORCEFIELD_EXPORT double	calculateCosY (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double, double >	calcInversionCoefficientsAndForceConstant (int at2AtomicNum, bool isCBoundToO)
	calculates and returns the UFF force constant for an improper torsion

Function Documentation

calcInversionCoefficientsAndForceConstant()

RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double, double > ForceFields::UFF::Utils::calcInversionCoefficientsAndForceConstant	(	int	at2AtomicNum,
		bool	isCBoundToO
	)

calculates and returns the UFF force constant for an improper torsion

Parameters

at2AtomicNum	atomic number for atom 2
isCBoundToO	boolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen

Returns

the force constant

calculateCosY()

RDKIT_FORCEFIELD_EXPORT double ForceFields::UFF::Utils::calculateCosY	(	const RDGeom::Point3D &	iPoint,
		const RDGeom::Point3D &	jPoint,
		const RDGeom::Point3D &	kPoint,
		const RDGeom::Point3D &	lPoint
	)

calculates and returns the cosine of the Y angle in an improper torsion (see UFF paper, equation 19)