OBElement Class Reference

Individual element data type. More...

#include <openbabel/data.h>

List of all members.

Public Member Functions
	OBElement ()
	OBElement (int num, const char *sym, double ARENeg, double rcov, double rvdw, int maxbo, double mass, double elNeg, double ionize, double elAffin, double red, double green, double blue, std::string name)
int	GetAtomicNum ()
char *	GetSymbol ()
double	GetCovalentRad ()
double	GetVdwRad ()
double	GetMass ()
int	GetMaxBonds ()
double	GetElectroNeg ()
double	GetAllredRochowElectroNeg ()
double	GetIonization ()
double	GetElectronAffinity ()
std::string	GetName ()
double	GetRed ()
double	GetGreen ()
double	GetBlue ()

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Detailed Description

Individual element data type.

Stores a variety of data about an individual element. Used mainly by OBElementTable.

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Constructor & Destructor Documentation

OBElement

(

)

[inline]

Deprecated:

Not used. Instead, initialize element properties

OBElement	(	int	num,
		const char *	sym,
		double	ARENeg,
		double	rcov,
		double	rvdw,
		int	maxbo,
		double	mass,
		double	elNeg,
		double	ionize,
		double	elAffin,
		double	red,
		double	green,
		double	blue,
		std::string	name
	)			[inline]

Constructor

Parameters:

	num	Atomic number
	sym	Elemental symbol (maximum 3 characters)
	ARENeg	Allred-Rochow electronegativity
	rcov	Covalent radius (in Angstrom)
	rvdw	van der Waals radius (in Angstrom)
	maxbo	Maximum bonding valence
	mass	Atomic mass (in amu)
	elNeg	Electronegativity (in Pauling units)
	ionize	Ionization potential (in eV)
	elAffin	Electron affinity (in eV)
	red	RGB value for a suggest visualization color (0 .. 1)
	green	RGB value for a suggest visualization color (0 .. 1)
	blue	RGB value for a suggest visualization color (0 .. 1)
	name	Full IUPAC name

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Member Function Documentation

int GetAtomicNum

(

)

[inline]

Returns:

the atomic number of this element

char* GetSymbol

(

)

[inline]

Returns:

the atomic symbol for this element

double GetCovalentRad

(

)

[inline]

Returns:

the covalent radius of this element

double GetVdwRad

(

)

[inline]

Returns:

the van der Waals radius of this element

double GetMass

(

)

[inline]

Returns:

the standard atomic mass for this element (in amu)

int GetMaxBonds

(

)

[inline]

Returns:

the maximum expected number of bonds to this element

double GetElectroNeg

(

)

[inline]

Returns:

the Pauling electronegativity for this element

double GetAllredRochowElectroNeg

(

)

[inline]

Returns:

the Allred-Rochow electronegativity for this element

double GetIonization

(

)

[inline]

Returns:

the ionization potential (in eV) of this element

double GetElectronAffinity

(

)

[inline]

Returns:

the electron affinity (in eV) of this element

std::string GetName

(

)

[inline]

Returns:

the name of this element (in English)

double GetRed

(

)

[inline]

Returns:

the red component of this element's default visualization color

double GetGreen

(

)

[inline]

Returns:

the green component of this element's default color

double GetBlue

(

)

[inline]

Returns:

the blue component of this element's default color

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

• data.h