TorsionAngle.h File Reference

#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>
#include <Geometry/point.h>
#include <GraphMol/Atom.h>

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Classes
class	ForceFields::UFF::TorsionAngleContrib
	the torsion term for the Universal Force Field More...

Namespaces
namespace	RDGeom
namespace	ForceFields
namespace	ForceFields::UFF
namespace	ForceFields::UFF::Utils

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::UFF::Utils::calculateCosTorsion (const RDGeom::Point3D &p1, const RDGeom::Point3D &p2, const RDGeom::Point3D &p3, const RDGeom::Point3D &p4)
	calculates and returns the cosine of a torsion angle
RDKIT_FORCEFIELD_EXPORT void	ForceFields::UFF::Utils::calcTorsionGrad (RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)
RDKIT_FORCEFIELD_EXPORT double	ForceFields::UFF::Utils::equation17 (double bondOrder23, const AtomicParams *at2Params, const AtomicParams *at3Params)
RDKIT_FORCEFIELD_EXPORT bool	ForceFields::UFF::Utils::isInGroup6 (int num)