OopBend.h File Reference

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

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Classes
class	ForceFields::MMFF::OopBendContrib
	the out-of-plane term for MMFF More...

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

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcOopChi (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
	calculates and returns the Wilson angle (in degrees)
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcOopBendForceConstant (const MMFFOop *mmffOopParams)
	returns the out-of-plane force constant koop
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcOopBendEnergy (const double chi, const double koop)
	calculates and returns the out-of-plane MMFF energy