#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>
#include <tuple>
Go to the source code of this file.
|
RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcTorsionCosPhi (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint) |
| calculates and returns the cosine of a torsion angle
|
|
RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double > | ForceFields::MMFF::Utils::calcTorsionForceConstant (const MMFFTor *mmffTorParams) |
| returns the 3-tuple of a torsion angle force constants
|
|
RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcTorsionEnergy (const double V1, const double V2, const double V3, const double cosPhi) |
| calculates and returns the torsional MMFF energy
|
|
RDKIT_FORCEFIELD_EXPORT void | ForceFields::MMFF::Utils::calcTorsionGrad (RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi) |
|