CDPL::ForceField::MMFF94StretchBendParameterTable::Entry Class Reference

#include <MMFF94StretchBendParameterTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int sb_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, double ijk_force_const, double kji_force_const)
unsigned int	getStretchBendTypeIndex () const
unsigned int	getTerminalAtom1Type () const
unsigned int	getCenterAtomType () const
unsigned int	getTerminalAtom2Type () const
double	getIJKForceConstant () const
double	getKJIForceConstant () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::Entry	(	unsigned int	sb_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom_type,
		unsigned int	term_atom2_type,
		double	ijk_force_const,
		double	kji_force_const
	)

Member Function Documentation

getStretchBendTypeIndex()

unsigned int CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::getStretchBendTypeIndex

(

)

const

getTerminalAtom1Type()

unsigned int CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::getTerminalAtom1Type

(

)

const

getCenterAtomType()

unsigned int CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::getCenterAtomType

(

)

const

getTerminalAtom2Type()

unsigned int CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::getTerminalAtom2Type

(

)

const

getIJKForceConstant()

double CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::getIJKForceConstant

(

)

const

getKJIForceConstant()

double CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::getKJIForceConstant

(

)

const

operator bool()

CDPL::ForceField::MMFF94StretchBendParameterTable::Entry::operator bool

(

)

const

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The documentation for this class was generated from the following file:

• MMFF94StretchBendParameterTable.hpp