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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. | |
| 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 |
Encapsulates information regarding an atom type.
Definition at line 168 of file chem_database.hpp.
| 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().
| 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] |
| 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().
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().