Individual element data type.
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#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
- 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:
1.7.2.
