GaussianTorsionAngleContribs.h File Reference

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

Go to the source code of this file.

Classes
struct	ForceFields::CrystalFF::GaussianTorsionAngleContribsParams
class	ForceFields::CrystalFF::GaussianTorsionAngleContribs

Namespaces
namespace	RDGeom
namespace	ForceFields
namespace	ForceFields::CrystalFF

Functions
RDKIT_FORCEFIELDHELPERS_EXPORT double	ForceFields::CrystalFF::getEnergy (const std::vector< double > &heights, const std::vector< double > &positions, const std::vector< double > &widths, const double phi)
RDKIT_FORCEFIELDHELPERS_EXPORT double	ForceFields::CrystalFF::getdEdPhi (const std::vector< double > &heights, const std::vector< double > &positions, const std::vector< double > &widths, const double phi)

Variables
constexpr std::size_t	ForceFields::CrystalFF::lookup_grid_size = 180