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 ()

Detailed Description

Individual element data type.

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


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

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

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