Classes
struct	CrystalFFDetails

struct	ExpTorsionAngle
	A structure used to the experimental torsion patterns. More...

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

class	TorsionAngleContribs

struct	TorsionAngleContribsParams

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT double	calcTorsionEnergy (const std::vector< double > &forceConstants, const std::vector< int > &signs, const double cosPhi)

RDKIT_FORCEFIELDHELPERS_EXPORT double	calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
	calculates and returns the torsional energy

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=2, bool verbose=false)
	Get the experimental torsional angles in a molecule.

RDKIT_FORCEFIELDHELPERS_EXPORT void	getExperimentalTorsions (const RDKit::ROMol &mol, CrystalFFDetails &details, std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > &torsionBonds, bool useExpTorsions=false, bool useSmallRingTorsions=false, bool useMacrocycleTorsions=false, bool useBasicKnowledge=false, unsigned int version=2, bool verbose=false)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Function Documentation

◆ calcTorsionEnergy()

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

Calculate the torsion energy as described in 10.1021/acs.jcim.5b00654, this can be used with any i > 0.

Parameters

forceConstants	Force constants for the different cosine fits
signs	Phases of the cosine fits
cosPhi	cosine of the torsion angle phi

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

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 = 2,
		bool	verbose = false )

Get the experimental torsional angles in a molecule.

RDKIT_FORCEFIELDHELPERS_EXPORT void ForceFields::CrystalFF::getExperimentalTorsions	(	const RDKit::ROMol &	mol,
		CrystalFFDetails &	details,
		std::vector< std::tuple< unsigned int, std::vector< unsigned int >, const ExpTorsionAngle * > > &	torsionBonds,
		bool	useExpTorsions = false,
		bool	useSmallRingTorsions = false,
		bool	useMacrocycleTorsions = false,
		bool	useBasicKnowledge = false,
		unsigned int	version = 2,
		bool	verbose = false )

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.