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

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# vl::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.
fvec4 | cpkColor () const
| Returns the atom's CPK color.
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.

Definition at line 168 of file chem_database.hpp.

## Constructor & Destructor Documentation

vl::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.

Definition at line 172 of file chem_database.hpp.

References mAtomicMass, mAtomicNumber, mBoilingPoint, mCalculatedRadius, mCovalentRadius, mCPKColor, mElectronAffinity, mElectronegativity, mEmpiricalRadius, mMeltingPoint, mName, mRasMolColor, mSymbol, mType, mValence, mVanDerWaalsRadius, name(), symbol(), type(), and valence().

## Member Function Documentation

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

Returns the type of an atom.

Definition at line 195 of file chem_database.hpp.

References mType.

Referenced by AtomInfo(), and vl::atomType().

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

Returns the name of the atom.

Definition at line 197 of file chem_database.hpp.

References mName.

Referenced by AtomInfo(), and vl::atomType().

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

Returns the symbol of the atom.

Definition at line 199 of file chem_database.hpp.

References mSymbol.

Referenced by AtomInfo(), and vl::atomType().

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

Returns the atom's atomic number.

Definition at line 201 of file chem_database.hpp.

References mAtomicNumber.

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

Returns the atom mass.

Definition at line 203 of file chem_database.hpp.

References mAtomicMass.

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

Returns the element's melting point in Kelvin.

Definition at line 205 of file chem_database.hpp.

References mMeltingPoint.

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

Returns the element's boiling point in Kelvin.

Definition at line 207 of file chem_database.hpp.

References mBoilingPoint.

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

Returns the atom electronegativity.

Definition at line 209 of file chem_database.hpp.

References mElectronegativity.

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

Returns the electron affinity in Kj/mol.

Definition at line 211 of file chem_database.hpp.

References mElectronAffinity.

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

Returns the valence of the atom.

Definition at line 213 of file chem_database.hpp.

References mValence.

Referenced by AtomInfo().

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

Returns the atom's calculated radius in Angstroms.

Definition at line 215 of file chem_database.hpp.

References mCalculatedRadius.

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

Returns the atom's empirical radius in Angstroms.

Definition at line 217 of file chem_database.hpp.

References mEmpiricalRadius.

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

Returns the atom's covalent radius in Angstroms.

Definition at line 219 of file chem_database.hpp.

References mCovalentRadius.

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

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

Definition at line 221 of file chem_database.hpp.

References mVanDerWaalsRadius.

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

Returns the atom's CPK color.

Definition at line 223 of file chem_database.hpp.

References vl::Vector4< T_Scalar >::a(), vl::Vector4< T_Scalar >::b(), vl::Vector4< T_Scalar >::g(), mCPKColor, and vl::Vector4< T_Scalar >::r().

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

Returns the atom's RasMol color.

Definition at line 233 of file chem_database.hpp.

References vl::Vector4< T_Scalar >::a(), vl::Vector4< T_Scalar >::b(), vl::Vector4< T_Scalar >::g(), mRasMolColor, and vl::Vector4< T_Scalar >::r().

## Member Data Documentation

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

Definition at line 244 of file chem_database.hpp.

Referenced by AtomInfo(), and type().

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

Definition at line 245 of file chem_database.hpp.

Referenced by AtomInfo(), and name().

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

Definition at line 246 of file chem_database.hpp.

Referenced by AtomInfo(), and symbol().

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

Definition at line 247 of file chem_database.hpp.

Referenced by atomicNumber(), and AtomInfo().

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

Definition at line 248 of file chem_database.hpp.

Referenced by AtomInfo(), and valence().

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

Definition at line 249 of file chem_database.hpp.

Referenced by AtomInfo(), and cpkColor().

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

Definition at line 250 of file chem_database.hpp.

Referenced by AtomInfo(), and rasmolColor().

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

Definition at line 251 of file chem_database.hpp.

Referenced by atomicMass(), and AtomInfo().

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

Definition at line 252 of file chem_database.hpp.

Referenced by AtomInfo(), and meltingPoint().

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

Definition at line 253 of file chem_database.hpp.

Referenced by AtomInfo(), and boilingPoint().

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

Definition at line 254 of file chem_database.hpp.

Referenced by AtomInfo(), and electronegativity().

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

Definition at line 255 of file chem_database.hpp.

Referenced by AtomInfo(), and electronAffinity().

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

Definition at line 256 of file chem_database.hpp.

Referenced by AtomInfo(), and calculatedRadius().

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

Definition at line 257 of file chem_database.hpp.

Referenced by AtomInfo(), and empiricalRadius().

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

Definition at line 258 of file chem_database.hpp.

Referenced by AtomInfo(), and covalentRadius().

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

Definition at line 259 of file chem_database.hpp.

Referenced by AtomInfo(), and vanDerWaalsRadius().

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

- D:/VL/BuildSystem/VL_DISTRO/Visualization_Library_SDK/src/vlMolecule/chem_database.hpp

Visualization Library v2011.05.1142 Reference Documentation
Copyright 2005-2011 Michele Bosi. All rights reserved.
Updated on Thu May 26 2011 22:51:47.
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