BondStretch.h File Reference

#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>

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Classes
class	ForceFields::MMFF::BondStretchContrib
	The bond-stretch term for MMFF. More...

Namespaces
namespace	ForceFields
namespace	ForceFields::MMFF
namespace	ForceFields::MMFF::Utils

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcBondRestLength (const MMFFBond *mmffBondParams)
	returns the MMFF rest length for a bond
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcBondForceConstant (const MMFFBond *mmffBondParams)
	returns the MMFF force constant for a bond
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcBondStretchEnergy (const double r0, const double kb, const double distance)
	calculates and returns the bond stretching MMFF energy