ForceFields::CrystalFF Namespace Reference

Classes
struct	CrystalFFDetails
class	TorsionAngleContribM6
	the torsion term for multiplicity m = 1 - 6 More...

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT double	calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
	calculates and returns the torsional energy More...
RDKIT_FORCEFIELDHELPERS_EXPORT void	getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=1, bool verbose=false)
	Get the experimental torsional angles in a molecule. More...

Function Documentation

calcTorsionEnergyM6()

RDKIT_FORCEFIELDHELPERS_EXPORT double ForceFields::CrystalFF::calcTorsionEnergyM6	(	const std::vector< double > &	V,
		const std::vector< int > &	signs,
		const double	cosPhi
	)

calculates and returns the torsional energy

getExperimentalTorsions()

RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions	(	const RDKit::ROMol &	mol,
		CrystalFFDetails &	details,
		bool	useExpTorsions = false,
		bool	useSmallRingTorsions = false,
		bool	useMacrocycleTorsions = false,
		bool	useBasicKnowledge = false,
		unsigned int	version = 1,
		bool	verbose = false
	)

Get the experimental torsional angles in a molecule.