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

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Classes

class  ForceFields::UFF::InversionContrib
 The inversion term for the Universal Force Field. More...
 

Namespaces

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

Functions

double ForceFields::UFF::Utils::calculateCosY (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
 
boost::tuple< double, double, double, double > ForceFields::UFF::Utils::calcInversionCoefficientsAndForceConstant (int at2AtomicNum, bool isCBoundToO)
 calculates and returns the UFF force constant for an improper torsion More...