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/***************************************************************************
* Copyright (C) 2005 by Carsten Niehaus <cniehaus@kde.org> *
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 2 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program; if not, write to the *
* Free Software Foundation, Inc., *
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. *
***************************************************************************/
#ifndef CHEMICALDATAOBJECT_H
#define CHEMICALDATAOBJECT_H
#include <QtCore/QSharedData>
#include <QtCore/QSharedDataPointer>
#include <QtCore/QVariant>
#include "libkdeedu_science_export.h"
class ChemicalDataObjectPrivate;
/**
* 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 <cniehaus@kde.org>
*/
class SCIENCE_EXPORT ChemicalDataObject
{
public:
/**
* 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
*/
enum BlueObelisk {
atomicNumber = 0 /**< 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*/
};
/**
* Constructor.
*/
ChemicalDataObject();
/**
* Constructor.
* @param v the data of the object
* @param type the type of the data
* @param errorValue the error margin of the value @p v
*
* @see errorValue()
*/
ChemicalDataObject(const QVariant& v,
BlueObelisk type,
const QVariant& errorValue = QVariant(0));
/**
* Copy constructor.
*/
ChemicalDataObject(const ChemicalDataObject &other);
/**
* Destructor.
*/
~ChemicalDataObject();
/**
* Set the data of this object to @p v
* @param v the value of the object
*/
void setData(const QVariant& v);
/**
* Set the error value of this object to @p v.
* The error has to have the same unit as the value.
* @param v the value of the object
*/
void setErrorValue(const QVariant& v);
/**
* 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
*
* @return the value as a QString
*/
QString valueAsString() const;
/**
* Every ChemicalDataObject contains one data. For example a
* integer value which represents the boiling point. This method
* returns the value as a QVariant.
*
* @return the value as a QVariant
*/
QVariant value() const;
/**
* @return the error margin of the object
*/
QVariant errorValue() const;
/**
* @return the type of dataset of this object
*/
BlueObelisk type() const;
/**
* @param type the type of this object
*/
void setType(BlueObelisk type);
/**
* @overload
*/
void setType(int type);
/**
* Compare the value @p v with the data of this object
*/
bool operator== (const int v) const;
/**
* Compare the value @p v with the data of this object
*/
bool operator== (const double v) const;
/**
* Compare the value @p v with the data of this object
*/
bool operator== (const bool v) const;
/**
* Compare the value @p v with the data of this object
*/
bool operator== (const QString& v) const;
/**
* @return the unit of the object as a QString. For example kelvin
* will be returned as "bo:kelvin"
*/
QString unitAsString() const;
/**
* @return the unit of the object
*/
int unit() const;
/**
* set the unit of this object to @p unit
* @param unit the BlueObeliskUnit for this object
*/
void setUnit(int unit);
ChemicalDataObject& operator=(const ChemicalDataObject &other);
bool operator==(const ChemicalDataObject &other) const;
bool operator!=(const ChemicalDataObject &other) const;
private:
QSharedDataPointer<ChemicalDataObjectPrivate> d;
};
#endif // CHEMICALDATAOBJECT_H
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