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A lightweight C++ OpenGL middleware for 2D/3D graphics

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# vlMolecule::AtomInfo Class Reference

Encapsulates information regarding an atom type. More...

`#include <chem_database.hpp>`

List of all members.

## Public Member Functions

| AtomInfo (EAtomType type, const char *name, const char *symbol, int atomic_num, double atomic_mass, double melting_pt, double boiling_pt, double electroneg, double electron_aff, int valence, double calculated_r, double empirical_r, double covalent_r, double vdw_r, unsigned int cpk_color, unsigned int rasmol_color)
| Constructor.
EAtomType | type () const
| Returns the type of an atom.
const char * | name () const
| Returns the name of the atom.
const char * | symbol () const
| Returns the symbol of the atom.
int | atomicNumber () const
| Returns the atom's atomic number.
double | atomicMass () const
| Returns the atom mass.
double | meltingPoint () const
| Returns the element's melting point in Kelvin.
double | boilingPoint () const
| Returns the element's boiling point in Kelvin.
double | electronegativity () const
| Returns the atom electronegativity.
double | electronAffinity () const
| Returns the electron affinity in Kj/mol.
int | valence () const
| Returns the valence of the atom.
double | calculatedRadius () const
| Returns the atom's calculated radius in Angstroms.
double | empiricalRadius () const
| Returns the atom's empirical radius in Angstroms.
double | covalentRadius () const
| Returns the atom's covalent radius in Angstroms.
double | vanDerWaalsRadius () const
| Returns the atom's van der Waals radius in Angstroms.
vl::fvec4 | cpkColor () const
| Returns the atom's CPK color.
vl::fvec4 | rasmolColor () const
| Returns the atom's RasMol color.

## Protected Attributes

EAtomType | mType
const char * | mName
const char * | mSymbol
int | mAtomicNumber
int | mValence
unsigned int | mCPKColor
unsigned int | mRasMolColor
double | mAtomicMass
double | mMeltingPoint
double | mBoilingPoint
double | mElectronegativity
double | mElectronAffinity
double | mCalculatedRadius
double | mEmpiricalRadius
double | mCovalentRadius
double | mVanDerWaalsRadius

## Detailed Description

Encapsulates information regarding an atom type.

## Constructor & Destructor Documentation

vlMolecule::AtomInfo::AtomInfo | ( | EAtomType | type,
|  | const char * | name,
|  | const char * | symbol,
|  | int | atomic_num,
|  | double | atomic_mass,
|  | double | melting_pt,
|  | double | boiling_pt,
|  | double | electroneg,
|  | double | electron_aff,
|  | int | valence,
|  | double | calculated_r,
|  | double | empirical_r,
|  | double | covalent_r,
|  | double | vdw_r,
|  | unsigned int | cpk_color,
|  | unsigned int | rasmol_color |
| ) |  |  | `[inline]`

Constructor.

## Member Function Documentation

EAtomType vlMolecule::AtomInfo::type | ( |  | ) | const`[inline]`

Returns the type of an atom.

const char* vlMolecule::AtomInfo::name | ( |  | ) | const`[inline]`

Returns the name of the atom.

const char* vlMolecule::AtomInfo::symbol | ( |  | ) | const`[inline]`

Returns the symbol of the atom.

int vlMolecule::AtomInfo::atomicNumber | ( |  | ) | const`[inline]`

Returns the atom's atomic number.

double vlMolecule::AtomInfo::atomicMass | ( |  | ) | const`[inline]`

Returns the atom mass.

double vlMolecule::AtomInfo::meltingPoint | ( |  | ) | const`[inline]`

Returns the element's melting point in Kelvin.

double vlMolecule::AtomInfo::boilingPoint | ( |  | ) | const`[inline]`

Returns the element's boiling point in Kelvin.

double vlMolecule::AtomInfo::electronegativity | ( |  | ) | const`[inline]`

Returns the atom electronegativity.

double vlMolecule::AtomInfo::electronAffinity | ( |  | ) | const`[inline]`

Returns the electron affinity in Kj/mol.

int vlMolecule::AtomInfo::valence | ( |  | ) | const`[inline]`

Returns the valence of the atom.

double vlMolecule::AtomInfo::calculatedRadius | ( |  | ) | const`[inline]`

Returns the atom's calculated radius in Angstroms.

double vlMolecule::AtomInfo::empiricalRadius | ( |  | ) | const`[inline]`

Returns the atom's empirical radius in Angstroms.

double vlMolecule::AtomInfo::covalentRadius | ( |  | ) | const`[inline]`

Returns the atom's covalent radius in Angstroms.

double vlMolecule::AtomInfo::vanDerWaalsRadius | ( |  | ) | const`[inline]`

Returns the atom's van der Waals radius in Angstroms.

vl::fvec4 vlMolecule::AtomInfo::cpkColor | ( |  | ) | const`[inline]`

Returns the atom's CPK color.

vl::fvec4 vlMolecule::AtomInfo::rasmolColor | ( |  | ) | const`[inline]`

Returns the atom's RasMol color.

## Member Data Documentation

EAtomType vlMolecule::AtomInfo::mType`[protected]`

const char* vlMolecule::AtomInfo::mName`[protected]`

const char* vlMolecule::AtomInfo::mSymbol`[protected]`

int vlMolecule::AtomInfo::mAtomicNumber`[protected]`

int vlMolecule::AtomInfo::mValence`[protected]`

unsigned int vlMolecule::AtomInfo::mCPKColor`[protected]`

unsigned int vlMolecule::AtomInfo::mRasMolColor`[protected]`

double vlMolecule::AtomInfo::mAtomicMass`[protected]`

double vlMolecule::AtomInfo::mMeltingPoint`[protected]`

double vlMolecule::AtomInfo::mBoilingPoint`[protected]`

double vlMolecule::AtomInfo::mElectronegativity`[protected]`

double vlMolecule::AtomInfo::mElectronAffinity`[protected]`

double vlMolecule::AtomInfo::mCalculatedRadius`[protected]`

double vlMolecule::AtomInfo::mEmpiricalRadius`[protected]`

double vlMolecule::AtomInfo::mCovalentRadius`[protected]`

double vlMolecule::AtomInfo::mVanDerWaalsRadius`[protected]`

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

- E:/VisualizationLibrary/BuildSystem/VL_DISTRO/Visualization_Library_SDK/src/vlMolecule/chem_database.hpp

Visualization Library v2009.07 Reference Documentation
Copyright 2005-2009 Michele Bosi. All rights reserved.
Updated on Mon Aug 10 21:41:49 2009.
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