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

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Detailed Description

Encapsulates information regarding an atom type.

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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.

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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.

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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]

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

• C:/VL/BuildSystem/VL_DISTRO/Visualization_Library_SDK/src/vlMolecule/chem_database.hpp