RDKit: OopBend.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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OopBend.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::MMFF::OopBendContrib
| the out-of-plane term for MMFF More...

## Namespaces
namespace | ForceFields
namespace | ForceFields::MMFF
namespace | ForceFields::MMFF::Utils

## Functions
RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcOopChi (const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
| calculates and returns the Wilson angle (in degrees)
RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcOopBendForceConstant (const MMFFOop *mmffOopParams)
| returns the out-of-plane force constant koop
RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcOopBendEnergy (const double chi, const double koop)
| calculates and returns the out-of-plane MMFF energy