RDKit
Open-source cheminformatics and machine learning.
MMFF/TorsionAngle.h File Reference
#include <ForceField/Contrib.h>
#include <boost/tuple/tuple.hpp>

Go to the source code of this file.

Classes

class  ForceFields::MMFF::TorsionAngleContrib
 the torsion term for MMFF More...
 

Namespaces

 RDGeom
 
 ForceFields
 
 ForceFields::MMFF
 
 ForceFields::MMFF::Utils
 

Functions

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 More...
 
boost::tuple< double, double, double > ForceFields::MMFF::Utils::calcTorsionForceConstant (const MMFFTor *mmffTorParams)
 returns the 3-tuple of a torsion angle force constants More...
 
double ForceFields::MMFF::Utils::calcTorsionEnergy (const double V1, const double V2, const double V3, const double cosPhi)
 calculates and returns the torsional MMFF energy More...
 
void ForceFields::MMFF::Utils::calcTorsionGrad (RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)