CDPL::ForceField::MMFF94TorsionParameterTable::Entry Class Reference

#include <MMFF94TorsionParameterTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type, double tor_param1, double tor_param2, double tor_param3)
unsigned int	getTorsionTypeIndex () const
unsigned int	getTerminalAtom1Type () const
unsigned int	getCenterAtom1Type () const
unsigned int	getCenterAtom2Type () const
unsigned int	getTerminalAtom2Type () const
double	getTorsionParameter1 () const
double	getTorsionParameter2 () const
double	getTorsionParameter3 () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::MMFF94TorsionParameterTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::MMFF94TorsionParameterTable::Entry::Entry	(	unsigned int	tor_type_idx,
		unsigned int	term_atom1_type,
		unsigned int	ctr_atom1_type,
		unsigned int	ctr_atom2_type,
		unsigned int	term_atom2_type,
		double	tor_param1,
		double	tor_param2,
		double	tor_param3
	)

Member Function Documentation

getTorsionTypeIndex()

unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionTypeIndex

(

)

const

getTerminalAtom1Type()

unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTerminalAtom1Type

(

)

const

getCenterAtom1Type()

unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getCenterAtom1Type

(

)

const

getCenterAtom2Type()

unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getCenterAtom2Type

(

)

const

getTerminalAtom2Type()

unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTerminalAtom2Type

(

)

const

getTorsionParameter1()

double CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionParameter1

(

)

const

getTorsionParameter2()

double CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionParameter2

(

)

const

getTorsionParameter3()

double CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionParameter3

(

)

const

operator bool()

CDPL::ForceField::MMFF94TorsionParameterTable::Entry::operator bool

(

)

const

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

• MMFF94TorsionParameterTable.hpp