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

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Classes

class  ForceFields::UFF::AngleBendContrib
 The angle-bend term for the Universal Force Field. More...
 

Namespaces

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

Functions

double ForceFields::UFF::Utils::calcAngleForceConstant (double theta0, double bondOrder12, double bondOrder23, const AtomicParams *at1Params, const AtomicParams *at2Params, const AtomicParams *at3Params)
 Calculate the force constant for an angle bend. More...
 
void ForceFields::UFF::Utils::calcAngleBendGrad (RDGeom::Point3D *r, double *dist, double **g, double &dE_dTheta, double &cosTheta, double &sinTheta)