TorsionAngle.h File Reference

#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>
#include <cstdint>
#include <tuple>
#include <vector>

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Classes
class	ForceFields::MMFF::TorsionAngleContrib
	the torsion term for MMFF More...

Namespaces
namespace	RDGeom
namespace	ForceFields
namespace	ForceFields::MMFF
namespace	ForceFields::MMFF::Utils

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcTorsionCosPhi (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
	calculates and returns the cosine of a torsion angle
RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double >	ForceFields::MMFF::Utils::calcTorsionForceConstant (const MMFFTor *mmffTorParams)
	returns the 3-tuple of a torsion angle force constants
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcTorsionEnergy (const double V1, const double V2, const double V3, const double cosPhi)
	calculates and returns the torsional MMFF energy
RDKIT_FORCEFIELD_EXPORT void	ForceFields::MMFF::Utils::calcTorsionGrad (RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)