OpenBabel::OBElement

OBElement Class Reference

Individual element data type. More...

#include <data.h>

List of all members.

Public Member Functions

 OBElement ()
 OBElement (int num, const char *sym, 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 ()
 
Returns:
the atomic number of this element

char * GetSymbol ()
 
Returns:
the atomic symbol for this element

double GetCovalentRad ()
 
Returns:
the covalent radius of this element

double GetVdwRad ()
 
Returns:
the van der Waals radius of this element

double GetMass ()
 
Returns:
the standard atomic mass for this element (in amu)

int GetMaxBonds ()
 
Returns:
the maximum expected number of bonds to this element

double GetElectroNeg ()
 
Returns:
the Pauling electronegativity for this element

double GetIonization ()
 
Returns:
the ionization potential (in eV) of this element

double GetElectronAffinity ()
 
Returns:
the electron affinity (in eV) of this element

std::string GetName ()
 
Returns:
the name of this element (in English)

double GetRed ()
 
Returns:
the red component of this element's default visualization color

double GetGreen ()
 
Returns:
the green component of this element's default color

double GetBlue ()
 
Returns:
the blue component of this element's default color

Detailed Description

Individual element data type.

Stores a variety of data about an individual element

Constructor & Destructor Documentation

OBElement (  )  [inline]

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

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 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: