StretchBend.h File Reference

#include <RDGeneral/export.h>
#include <cstdint>
#include <utility>
#include <vector>
#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
namespace	ForceFields
namespace	ForceFields::MMFF
namespace	ForceFields::MMFF::Utils

Functions
RDKIT_FORCEFIELD_EXPORT std::pair< double, double >	ForceFields::MMFF::Utils::calcStbnForceConstants (const MMFFStbn *mmffStbnParams)
	returns the std::pair of stretch-bend force constants for an angle
RDKIT_FORCEFIELD_EXPORT 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