RDKit
Open-source cheminformatics and machine learning.
StretchBend.h File Reference
#include <utility>
#include <ForceField/Contrib.h>

Go to the source code of this file.

Classes

class  ForceFields::MMFF::StretchBendContrib
 The angle-bend term for MMFF. More...
 

Namespaces

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

Functions

std::pair< double, double > ForceFields::MMFF::Utils::calcStbnForceConstants (const MMFFStbn *mmffStbnParams)
 returns the std::pair of stretch-bend force constants for an angle More...
 
std::pair< double, double > ForceFields::MMFF::Utils::calcStretchBendEnergy (const double deltaDist1, const double deltaDist2, const double deltaTheta, const std::pair< double, double > forceConstants)
 calculates and returns the stretch-bending MMFF energy More...