ForceFields::CrystalFF Namespace Reference

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

Functions
double	calcTorsionEnergyM6 (const std::vector< double > &V, const std::vector< int > &signs, const double cosPhi)
	calculates and returns the torsional energy More...
void	getExperimentalTorsions (const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, bool verbose=false)
	Get the experimental torsional angles in a molecule. More...

Function Documentation

calcTorsionEnergyM6()

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

calculates and returns the torsional energy

Referenced by ForceFields::CrystalFF::TorsionAngleContribM6::copy().

getExperimentalTorsions()

void ForceFields::CrystalFF::getExperimentalTorsions	(	const RDKit::ROMol &	mol,
		std::vector< std::vector< int > > &	expTorsionAtoms,
		std::vector< std::pair< std::vector< int >, std::vector< double > > > &	expTorsionAngles,
		std::vector< std::vector< int > > &	improperAtoms,
		bool	useExpTorsions = false,
		bool	useBasicKnowledge = false,
		bool	verbose = false
	)

Get the experimental torsional angles in a molecule.