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Public Member Functions | Protected Attributes | List of all members
vl::AtomInfo Class Reference

Encapsulates information regarding an atom type. More...

#include <chem_database.hpp>

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. More...
 
EAtomType type () const
 Returns the type of an atom. More...
 
const char * name () const
 Returns the name of the atom. More...
 
const char * symbol () const
 Returns the symbol of the atom. More...
 
int atomicNumber () const
 Returns the atom's atomic number. More...
 
double atomicMass () const
 Returns the atom mass. More...
 
double meltingPoint () const
 Returns the element's melting point in Kelvin. More...
 
double boilingPoint () const
 Returns the element's boiling point in Kelvin. More...
 
double electronegativity () const
 Returns the atom electronegativity. More...
 
double electronAffinity () const
 Returns the electron affinity in Kj/mol. More...
 
int valence () const
 Returns the valence of the atom. More...
 
double calculatedRadius () const
 Returns the atom's calculated radius in Angstroms. More...
 
double empiricalRadius () const
 Returns the atom's empirical radius in Angstroms. More...
 
double covalentRadius () const
 Returns the atom's covalent radius in Angstroms. More...
 
double vanDerWaalsRadius () const
 Returns the atom's van der Waals radius in Angstroms. More...
 
fvec4 cpkColor () const
 Returns the atom's CPK color. More...
 
fvec4 rasmolColor () const
 Returns the atom's RasMol color. More...
 

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

◆ AtomInfo()

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

◆ atomicMass()

double vl::AtomInfo::atomicMass ( ) const
inline

Returns the atom mass.

Definition at line 203 of file chem_database.hpp.

References mAtomicMass.

◆ atomicNumber()

int vl::AtomInfo::atomicNumber ( ) const
inline

Returns the atom's atomic number.

Definition at line 201 of file chem_database.hpp.

References mAtomicNumber.

◆ boilingPoint()

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.

◆ calculatedRadius()

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.

◆ covalentRadius()

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.

◆ cpkColor()

fvec4 vl::AtomInfo::cpkColor ( ) const
inline

◆ electronAffinity()

double vl::AtomInfo::electronAffinity ( ) const
inline

Returns the electron affinity in Kj/mol.

Definition at line 211 of file chem_database.hpp.

References mElectronAffinity.

◆ electronegativity()

double vl::AtomInfo::electronegativity ( ) const
inline

Returns the atom electronegativity.

Definition at line 209 of file chem_database.hpp.

References mElectronegativity.

◆ empiricalRadius()

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.

◆ meltingPoint()

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.

◆ name()

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().

◆ rasmolColor()

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

◆ symbol()

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().

◆ type()

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().

◆ valence()

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().

◆ vanDerWaalsRadius()

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.

Member Data Documentation

◆ mAtomicMass

double vl::AtomInfo::mAtomicMass
protected

Definition at line 251 of file chem_database.hpp.

Referenced by atomicMass(), and AtomInfo().

◆ mAtomicNumber

int vl::AtomInfo::mAtomicNumber
protected

Definition at line 247 of file chem_database.hpp.

Referenced by atomicNumber(), and AtomInfo().

◆ mBoilingPoint

double vl::AtomInfo::mBoilingPoint
protected

Definition at line 253 of file chem_database.hpp.

Referenced by AtomInfo(), and boilingPoint().

◆ mCalculatedRadius

double vl::AtomInfo::mCalculatedRadius
protected

Definition at line 256 of file chem_database.hpp.

Referenced by AtomInfo(), and calculatedRadius().

◆ mCovalentRadius

double vl::AtomInfo::mCovalentRadius
protected

Definition at line 258 of file chem_database.hpp.

Referenced by AtomInfo(), and covalentRadius().

◆ mCPKColor

unsigned int vl::AtomInfo::mCPKColor
protected

Definition at line 249 of file chem_database.hpp.

Referenced by AtomInfo(), and cpkColor().

◆ mElectronAffinity

double vl::AtomInfo::mElectronAffinity
protected

Definition at line 255 of file chem_database.hpp.

Referenced by AtomInfo(), and electronAffinity().

◆ mElectronegativity

double vl::AtomInfo::mElectronegativity
protected

Definition at line 254 of file chem_database.hpp.

Referenced by AtomInfo(), and electronegativity().

◆ mEmpiricalRadius

double vl::AtomInfo::mEmpiricalRadius
protected

Definition at line 257 of file chem_database.hpp.

Referenced by AtomInfo(), and empiricalRadius().

◆ mMeltingPoint

double vl::AtomInfo::mMeltingPoint
protected

Definition at line 252 of file chem_database.hpp.

Referenced by AtomInfo(), and meltingPoint().

◆ mName

const char* vl::AtomInfo::mName
protected

Definition at line 245 of file chem_database.hpp.

Referenced by AtomInfo(), and name().

◆ mRasMolColor

unsigned int vl::AtomInfo::mRasMolColor
protected

Definition at line 250 of file chem_database.hpp.

Referenced by AtomInfo(), and rasmolColor().

◆ mSymbol

const char* vl::AtomInfo::mSymbol
protected

Definition at line 246 of file chem_database.hpp.

Referenced by AtomInfo(), and symbol().

◆ mType

EAtomType vl::AtomInfo::mType
protected

Definition at line 244 of file chem_database.hpp.

Referenced by AtomInfo(), and type().

◆ mValence

int vl::AtomInfo::mValence
protected

Definition at line 248 of file chem_database.hpp.

Referenced by AtomInfo(), and valence().

◆ mVanDerWaalsRadius

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: