CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry Class Reference

#include <MMFF94AngleBendingParameterTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int angle_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom_type, unsigned int term_atom2_type, double force_const, double ref_angle)
unsigned int	getAngleTypeIndex () const
unsigned int	getTerminalAtom1Type () const
unsigned int	getCenterAtomType () const
unsigned int	getTerminalAtom2Type () const
double	getForceConstant () const
double	getReferenceAngle () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::Entry	(	unsigned int	angle_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom_type,
		unsigned int	term_atom2_type,
		double	force_const,
		double	ref_angle
	)

Member Function Documentation

getAngleTypeIndex()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getAngleTypeIndex

(

)

const

getTerminalAtom1Type()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getTerminalAtom1Type

(

)

const

getCenterAtomType()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getCenterAtomType

(

)

const

getTerminalAtom2Type()

unsigned int CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getTerminalAtom2Type

(

)

const

getForceConstant()

double CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getForceConstant

(

)

const

getReferenceAngle()

double CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::getReferenceAngle

(

)

const

operator bool()

CDPL::ForceField::MMFF94AngleBendingParameterTable::Entry::operator bool

(

)

const

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

• MMFF94AngleBendingParameterTable.hpp