CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry Class Reference

#include <MMFF94DefaultStretchBendParameterTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int term_atom1_pte_row, unsigned int ctr_atom_pte_row, unsigned int term_atom2_pte_row, double ijk_force_const, double kji_force_const)
unsigned int	getTerminalAtom1PTERow () const
unsigned int	getCenterAtomPTERow () const
unsigned int	getTerminalAtom2PTERow () const
double	getIJKForceConstant () const
double	getKJIForceConstant () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::Entry	(	unsigned int	term_atom1_pte_row,
		unsigned int	ctr_atom_pte_row,
		unsigned int	term_atom2_pte_row,
		double	ijk_force_const,
		double	kji_force_const
	)

Member Function Documentation

getTerminalAtom1PTERow()

unsigned int CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getTerminalAtom1PTERow

(

)

const

getCenterAtomPTERow()

unsigned int CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getCenterAtomPTERow

(

)

const

getTerminalAtom2PTERow()

unsigned int CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getTerminalAtom2PTERow

(

)

const

getIJKForceConstant()

double CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getIJKForceConstant

(

)

const

getKJIForceConstant()

double CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::getKJIForceConstant

(

)

const

operator bool()

CDPL::ForceField::MMFF94DefaultStretchBendParameterTable::Entry::operator bool

(

)

const

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

• MMFF94DefaultStretchBendParameterTable.hpp