RDKit: AngleBend.h File Reference

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
Classes | Namespaces | Functions
AngleBend.h File Reference
`#include <RDGeneral/export.h>`
`#include <ForceField/Contrib.h>`
`#include <Geometry/point.h>`

Go to the source code of this file.

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

## Namespaces
namespace | ForceFields
namespace | ForceFields::UFF
namespace | ForceFields::UFF::Utils

## Functions
RDKIT_FORCEFIELD_EXPORT 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.
RDKIT_FORCEFIELD_EXPORT void | ForceFields::UFF::Utils::calcAngleBendGrad (RDGeom::Point3D *r, double *dist, double **g, double &dE_dTheta, double &cosTheta, double &sinTheta)