RDKit
Open-source cheminformatics and machine learning.
OopBend.h File Reference
#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

 ForceFields
 
 ForceFields::MMFF
 
 ForceFields::MMFF::Utils
 

Functions

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) More...
 
double ForceFields::MMFF::Utils::calcOopBendForceConstant (const MMFFOop *mmffOopParams)
 returns the out-of-plane force constant koop More...
 
double ForceFields::MMFF::Utils::calcOopBendEnergy (const double chi, const double koop)
 calculates and returns the out-of-plane MMFF energy More...