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Open-source cheminformatics and machine learning.
UFF/TorsionAngle.h File Reference
#include <ForceField/Contrib.h>
#include <Geometry/point.h>
#include <GraphMol/Atom.h>

Go to the source code of this file.

Classes

class  ForceFields::UFF::TorsionAngleContrib
 the torsion term for the Universal Force Field More...
 

Namespaces

 RDGeom
 
 ForceFields
 
 ForceFields::UFF
 
 ForceFields::UFF::Utils
 

Functions

double ForceFields::UFF::Utils::calculateCosTorsion (const RDGeom::Point3D &p1, const RDGeom::Point3D &p2, const RDGeom::Point3D &p3, const RDGeom::Point3D &p4)
 calculates and returns the cosine of a torsion angle More...
 
void ForceFields::UFF::Utils::calcTorsionGrad (RDGeom::Point3D *r, RDGeom::Point3D *t, double *d, double **g, double &sinTerm, double &cosPhi)
 
double ForceFields::UFF::Utils::equation17 (double bondOrder23, const AtomicParams *at2Params, const AtomicParams *at3Params)
 
bool ForceFields::UFF::Utils::isInGroup6 (int num)