CDPL::ForceField::UFFAtomTypePropertyTable::Entry Class Reference

#include <UFFAtomTypePropertyTable.hpp>

Public Member Functions
	Entry ()
	Entry (unsigned int atom_type, const std::string &atom_type_sym, unsigned int atomic_no, double bond_rad, double bond_ang, double vdw_dist, double vdw_energy, double vdw_scale, double eff_charge)
unsigned int	getAtomType () const
const std::string &	getAtomTypeSymbol () const
unsigned int	getAtomicNumber () const
double	getBondRadius () const
double	getBondAngle () const
double	getVdWDistance () const
double	getVdWEnergy () const
double	getVdWScale () const
double	getEffectiveCharge () const
	operator bool () const

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::ForceField::UFFAtomTypePropertyTable::Entry::Entry

(

)

Entry() [2/2]

CDPL::ForceField::UFFAtomTypePropertyTable::Entry::Entry	(	unsigned int	atom_type,
		const std::string &	atom_type_sym,
		unsigned int	atomic_no,
		double	bond_rad,
		double	bond_ang,
		double	vdw_dist,
		double	vdw_energy,
		double	vdw_scale,
		double	eff_charge
	)

Member Function Documentation

getAtomType()

unsigned int CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getAtomType

(

)

const

getAtomTypeSymbol()

const std::string& CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getAtomTypeSymbol

(

)

const

getAtomicNumber()

unsigned int CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getAtomicNumber

(

)

const

getBondRadius()

double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getBondRadius

(

)

const

getBondAngle()

double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getBondAngle

(

)

const

getVdWDistance()

double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getVdWDistance

(

)

const

getVdWEnergy()

double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getVdWEnergy

(

)

const

getVdWScale()

double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getVdWScale

(

)

const

getEffectiveCharge()

double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getEffectiveCharge

(

)

const

operator bool()

CDPL::ForceField::UFFAtomTypePropertyTable::Entry::operator bool

(

)

const

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

• UFFAtomTypePropertyTable.hpp