BondStretch.h File Reference

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

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Classes
class	ForceFields::UFF::BondStretchContrib
	The bond-stretch term for the Universal Force Field. More...

Namespaces
namespace	ForceFields
namespace	ForceFields::UFF
namespace	ForceFields::UFF::Utils

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::UFF::Utils::calcBondRestLength (double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
	calculates and returns the UFF rest length for a bond
RDKIT_FORCEFIELD_EXPORT double	ForceFields::UFF::Utils::calcBondForceConstant (double restLength, const AtomicParams *end1Params, const AtomicParams *end2Params)
	calculates and returns the UFF force constant for a bond