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Public Member Functions | Protected Attributes

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]

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

Member Data Documentation

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().

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().

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:

Visualization Library v1.0.3 Reference Documentation
Copyright Michele Bosi. All rights reserved.
Updated on Tue Feb 7 2017 00:55:12.
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