Inversion.h File Reference

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

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Classes
class	ForceFields::UFF::InversionContrib
	The inversion term for the Universal Force Field. More...

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

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::UFF::Utils::calculateCosY (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double, double >	ForceFields::UFF::Utils::calcInversionCoefficientsAndForceConstant (int at2AtomicNum, bool isCBoundToO)
	calculates and returns the UFF force constant for an improper torsion