AngleBend.h File Reference

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

Go to the source code of this file.

Classes
class	ForceFields::UFF::AngleBendContrib
	The angle-bend 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::calcAngleForceConstant (double theta0, double bondOrder12, double bondOrder23, const AtomicParams *at1Params, const AtomicParams *at2Params, const AtomicParams *at3Params)
	Calculate the force constant for an angle bend.
RDKIT_FORCEFIELD_EXPORT void	ForceFields::UFF::Utils::calcAngleBendGrad (RDGeom::Point3D *r, double *dist, double **g, double &dE_dTheta, double &cosTheta, double &sinTheta)