ChemicalDataObject Class Reference

#include <chemicaldataobject.h>

Public Types
enum	BlueObelisk {   atomicNumber = 0, symbol, name, mass,   exactMass, ionization, electronAffinity, electronegativityPauling,   radiusCovalent, radiusVDW, meltingpoint, boilingpoint,   periodTableBlock, family, acidicbehaviour, crystalstructure,   electronicConfiguration, group, nameOrigin, orbit,   period, date, discoverers, relativeAbundance,   spin, magneticMoment, halfLife, alphaDecayLikeliness,   alphaDecay, betaplusDecayLikeliness, betaplusDecay, betaminusDecayLikeliness,   betaminusDecay, ecDecayLikeliness, ecDecay, dangerSymbol,   RPhrase, SPhrase, discoveryCountry, oxidation }

Public Member Functions
	ChemicalDataObject ()
	ChemicalDataObject (const QVariant &v, BlueObelisk type, const QVariant &errorValue=QVariant(0))
	ChemicalDataObject (const ChemicalDataObject &other)
	~ChemicalDataObject ()
QVariant	errorValue () const
bool	operator!= (const ChemicalDataObject &other) const
ChemicalDataObject &	operator= (const ChemicalDataObject &other)
bool	operator== (const int v) const
bool	operator== (const double v) const
bool	operator== (const bool v) const
bool	operator== (const QString &v) const
bool	operator== (const ChemicalDataObject &other) const
void	setData (const QVariant &v)
void	setErrorValue (const QVariant &v)
void	setType (BlueObelisk type)
void	setType (int type)
void	setUnit (int unit)
BlueObelisk	type () const
int	unit () const
QString	unitAsString () const
QVariant	value () const
QString	valueAsString () const

Detailed Description

A ChemicalDataObject is an object which contains information about a chemical element.

This can for example be a boiling point. The information is stored in a QVariant. This class supports the CML-format defined by the BlueObelisk-Project.

Author

Carsten Niehaus cnieh.nosp@m.aus@.nosp@m.kde.o.nosp@m.rg

Definition at line 38 of file chemicaldataobject.h.

Member Enumeration Documentation

enum ChemicalDataObject::BlueObelisk

The BlueObelisk-project defines in their XML file the dataset with the names of the enum plus "bo:".

So for symbol it is "bo:symbol". To avoid confusion I will choose the very same naming

Enumerator
atomicNumber	The atomic number of the element.
symbol	the symbol of the element
name	The IUPAC name of the element.
mass	IUPAC Official Masses
exactMass	exact masses of the most common isotopes for each element
ionization	First inizationenergy.
electronAffinity	the electron affinity of the element
electronegativityPauling	the electronegativity in the definition of Pauling
radiusCovalent	the covalent radius
radiusVDW	the van der Waals radius
meltingpoint	the meltingpoint
boilingpoint	the boilingpoint
periodTableBlock	the block of the element
family	"Noblegas" "Non-Metal" "Rare_Earth" "Alkaline_Earth" "Alkali_Earth" "Transition" "Other_Metal" "Metalloids" "Halogene"
acidicbehaviour	0 means acidic, 1 means basic, 2 means neutral, 3 means amphoteric
crystalstructure	own, bcc, hdp, ccp, hcp, fcc, d, sc, tet, rh, or, mono
electronicConfiguration	the electronic configuration, for example 1s2 for He
group	This is a value between 1 and 8.
nameOrigin	the origin of the name
orbit	the quantumorbit of the element
period	the period of the element
date	date of discovery of the element. When 0, the element has been known in ancient times. When the value is -1 the element has not yet been officially recognized by the IUPAC
discoverers	The name of the discoverers, separated by semicolomns.
relativeAbundance	The abundance, relative to 100.
spin	The spin.
magneticMoment	The magnetic dipole moment.
halfLife	The halflife.
alphaDecayLikeliness	The percentage of alphadecay.
alphaDecay	The decayenergy of alphadecay in MeV.
betaplusDecayLikeliness	The percentage of betaplusdecay.
betaplusDecay	The decayenergy of betaplusdecay in MeV.
betaminusDecayLikeliness	The percentage of betaminusdecay.
betaminusDecay	The decayenergy of betaminusdecay in MeV.
ecDecayLikeliness	The percentage of ecdecay.
ecDecay	The decayenergy of ecminusdecay in MeV.
dangerSymbol	the danger symbols are the dangers associated with an element, for example Xn,T+
RPhrase
SPhrase
discoveryCountry
oxidation	Oxidation states.

Definition at line 47 of file chemicaldataobject.h.

Constructor & Destructor Documentation

ChemicalDataObject::ChemicalDataObject

(

)

Constructor.

Definition at line 59 of file chemicaldataobject.cpp.

ChemicalDataObject::ChemicalDataObject	(	const QVariant &	v,
		BlueObelisk	type,
		const QVariant &	errorValue = QVariant(0)
	)

Constructor.

Parameters

v	the data of the object
type	the type of the data
errorValue	the error margin of the value v

See also

errorValue()

Definition at line 50 of file chemicaldataobject.cpp.

ChemicalDataObject::ChemicalDataObject

(

const ChemicalDataObject &

other

)

Copy constructor.

Definition at line 66 of file chemicaldataobject.cpp.

ChemicalDataObject::~ChemicalDataObject

(

)

Destructor.

Definition at line 71 of file chemicaldataobject.cpp.

Member Function Documentation

QVariant ChemicalDataObject::errorValue

(

)

const

Returns

the error margin of the object

Definition at line 138 of file chemicaldataobject.cpp.

bool ChemicalDataObject::operator!=

(

const ChemicalDataObject &

other

)

const

Definition at line 118 of file chemicaldataobject.cpp.

ChemicalDataObject & ChemicalDataObject::operator=

(

const ChemicalDataObject &

other

)

Definition at line 75 of file chemicaldataobject.cpp.

bool ChemicalDataObject::operator==

(

const int

v

)

const

Compare the value v with the data of this object.

Definition at line 81 of file chemicaldataobject.cpp.

bool ChemicalDataObject::operator==

(

const double

v

)

const

Compare the value v with the data of this object.

Definition at line 97 of file chemicaldataobject.cpp.

bool ChemicalDataObject::operator==

(

const bool

v

)

const

Compare the value v with the data of this object.

Definition at line 89 of file chemicaldataobject.cpp.

bool ChemicalDataObject::operator==

(

const QString &

v

)

const

Compare the value v with the data of this object.

Definition at line 105 of file chemicaldataobject.cpp.

bool ChemicalDataObject::operator==

(

const ChemicalDataObject &

other

)

const

Definition at line 113 of file chemicaldataobject.cpp.

void ChemicalDataObject::setData

(

const QVariant &

v

)

Set the data of this object to v.

Parameters

v	the value of the object

Definition at line 153 of file chemicaldataobject.cpp.

void ChemicalDataObject::setErrorValue

(

const QVariant &

v

)

Set the error value of this object to v.

The error has to have the same unit as the value.

Parameters

v	the value of the object

Definition at line 158 of file chemicaldataobject.cpp.

void ChemicalDataObject::setType

(

BlueObelisk

type

)

Parameters

type	the type of this object

Definition at line 163 of file chemicaldataobject.cpp.

void ChemicalDataObject::setType

(

int

type

)

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 168 of file chemicaldataobject.cpp.

void ChemicalDataObject::setUnit

(

int

unit

)

set the unit of this object to unit

Parameters

unit	the BlueObeliskUnit for this object

Definition at line 143 of file chemicaldataobject.cpp.

ChemicalDataObject::BlueObelisk ChemicalDataObject::type

(

)

const

Returns

the type of dataset of this object

Definition at line 128 of file chemicaldataobject.cpp.

int ChemicalDataObject::unit

(

)

const

Returns

the unit of the object

Definition at line 148 of file chemicaldataobject.cpp.

QString ChemicalDataObject::unitAsString

(

)

const

Returns

the unit of the object as a QString. For example kelvin will be returned as "bo:kelvin"

Definition at line 173 of file chemicaldataobject.cpp.

QVariant ChemicalDataObject::value

(

)

const

Every ChemicalDataObject contains one data.

For example a integer value which represents the boiling point. This method returns the value as a QVariant.

Returns

the value as a QVariant

Definition at line 133 of file chemicaldataobject.cpp.

QString ChemicalDataObject::valueAsString

(

)

const

Every ChemicalDataObject contains one data.

For example a integer value which represents the boiling point. This method returns the value as a QString.

For bool, the returned string will be "false" or "true" For a QString, the QString will be returned For a int or double, the value will be returned as a QString

Returns

the value as a QString

Definition at line 123 of file chemicaldataobject.cpp.

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

• chemicaldataobject.h
• chemicaldataobject.cpp