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Diffstat (limited to 'kalzium/src/element.h')
| -rw-r--r-- | kalzium/src/element.h | 515 |
1 files changed, 515 insertions, 0 deletions
diff --git a/kalzium/src/element.h b/kalzium/src/element.h new file mode 100644 index 00000000..c3d2b091 --- /dev/null +++ b/kalzium/src/element.h @@ -0,0 +1,515 @@ +/*************************************************************************** + * Copyright (C) 2003, 2004, 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 ELEMENT_H +#define ELEMENT_H + +#define ELEMENTSIZE 40 + +#include <qcolor.h> +#include <qvaluelist.h> + +class Element; +class QDomDocument; +class QPainter; +class QPoint; +class QFont; +class QRect; +class Spectrum; +class Isotope; + +struct coordinate; + +typedef QValueList<Element*> EList; +typedef QValueList<coordinate> CList; +typedef QValueList<double> doubleList; + +struct coordinate{ + int x; + int y; +}; + +/** + * In this class all information about an element are stored. This means that + * both the chemical date and the data about the position are stored + * in this class. + * @short This class is the represention of a chemical element + * @author Carsten Niehaus +*/ +class Element{ + public: + Element(); + + virtual ~Element(); + + /** + * @returns a pointer to the istope with @p numberOfNucleons + * nucleons + */ + Isotope* isotopeByNucleons( int numberOfNucleons ); + + enum RADIUSTYPE + { + ATOMIC = 0, + IONIC, + VDW, //van der Waals radius + COVALENT + }; + + /** + * @return the number of the element + */ + int number() const { + return m_number; + } + + /** + * @return if the Element is radioactive + */ + bool radioactive() const{ + return m_radioactive; + } + + /** + * @return if the Element is artificial + */ + bool artificial() const{ + return m_artificial; + } + + /** + * @return the information where the name of the Element comes from + */ + QString nameOrigin() const{ + return m_origin; + } + + QString orbits() const{ + return m_orbits; + } + + void setMass( double value ) { m_mass = value; } + void setEN( double value ) { m_EN = value; } + void setEA( double value ) { m_EA = value; } + void setMeltingpoint( double value ) { m_MP = value; } + void setBoilingpoint( double value ) { m_BP = value; } + + /** + * sets the density of the Element + * @param value the density of the Element + */ + void setDensity( double value ) { m_Density = value; } + + /** + * set the radius of the radiustype @p type to the value @p value. + * The ionicradius also has a name @p name. This will store the charge of + * the ion (for example, +2 or -3 ) + */ + void setRadius( RADIUSTYPE type, double value, const QString& name = 0 ); + + void setDate( int date ) { m_date = date; } + void setPeriod( int period ){ m_period = period; } + void setBiologicalMeaning( int value ) { m_biological = value; } + void setNumber( int num ){ m_number = num; } + + /** + * set the abundance in crustal rocks [pm] + * @param abundance the abundace in crustal rocks + */ + void setAbundance( int abundance ){ m_abundance = abundance; } + + void setScientist( const QString& value ) { m_scientist = value; } + void setCrysatalstructure( const QString& value ) { m_crystalstructure = value; } + void setName( const QString& value ) { m_name = value; } + void setOrigin( const QString& value ) { m_origin = value; } + void setBlock( const QString& value ) { m_block = value; } + void setGroup( const QString& value ) { m_group = value; } + void setFamily( const QString& value ) { m_family = value; } + void setOrbits( const QString& value ) { m_orbits = value; } + void setSymbol( const QString& value ) { m_symbol = value; } + void setOxydation( const QString& value ) { m_oxstage = value; } + void setAcidicbehaviour( const QString& value ) { m_acidbeh = value; } + void setIsotopes( const QString& value ) { m_isotopes = value; } + + void setArtificial(){ m_artificial = true; } + void setRadioactive(){ m_radioactive = true; } + + void setIonisationList( doubleList l ){ m_ionenergies = l; } + + QValueList<Isotope*> isotopes() const{ + return m_isotopeList; + } + + QValueList<double> spectrumList() const{ + return m_spectrumList; + } + + void setIsotopeList( QValueList<Isotope*> list ){ + m_isotopeList = list; + } + + /** + * sets the Spectrum of the Element + * @param spec the Spectrum of the Element + */ + void setSpectrum( Spectrum *spec ){ + m_spectrum = spec; + } + + /** + * @return if the element has information about spectra + */ + bool hasSpectrum() const{ + return m_hasSpectrum; + } + + /** + * define if the element has a known Spectrum + * @param value if true, the Element has a Spectrum + */ + void setHasSepctrum(bool value){ + m_hasSpectrum = value; + } + + /** + * @return the Spectrum of the element + */ + Spectrum* spectrum() const{ + return m_spectrum; + } + + doubleList ionisationList() const{ + return m_ionenergies; + } + + /** + * @return the date of discovery of the element + */ + int date() const { + return m_date; + } + + /** + * return the correct color of the element at the + * temperature @p temp + */ + QColor currentColor( const double temp ); + + /** + * mutator for the element's color + */ + void setElementColor( const QColor &c ) { m_Color = c; } + + /** + * @return the importance of the element for biological + * systems. + * @li 0: blah + * @li 1: blub + * @li 2: blub + * @li 3: blub + * @li 4: blub + * @li 5: blub + * @li 6: blub + */ + int biological() const { + return m_biological; + } + + /** + * @return the abundance in crustal rocks in parts per million + */ + int abundance() const { + return m_abundance; + } + + /** + * @return the symbol of the element + */ + QString symbol() const { + return m_symbol; + } + + /** + * @return the scientist who discovered the element + */ + QString scientist() const{ + return m_scientist; + } + + /** + * @return the crystal structure of the element + */ + QString crystalstructure() const{ + return m_crystalstructure; + } + + /** + * @return the name of the element + */ + QString elname() const { + return m_name; + } + + //FIXME I need to add a way to have more than one ionic radius + QString ioncharge() const{ + return m_ionvalue; + } + + /** + * @return the chemical block (s, p, d, f) of the element + */ + QString block() const { + return m_block; + } + + /** + * @return the group of the element + */ + QString group() const { + return m_group; + } + + int period() const { + return m_period; + } + + QString family() const { + return m_family; + } + + /** + * @return the acidic behavior of the element + */ + QString acidicbeh() const { + return m_acidbeh; + } + + /** + * @return the oxydationstages of the element + */ + QString oxstage() const { + return m_oxstage; + } + + /** + * @return the orbits of the element. The QString is already + * parsed so that the numbers are superscripts and the first + * block is bold. + * @param canBeEmpty specifies if the string returned can be + * empty instead of a "Unknown structure" one. + */ + QString parsedOrbits( bool canBeEmpty = false ); + + /** + * @return the boiling point of the element in Kelvin + */ + double boiling() const { + return m_BP; + } + + /** + * @return the melting point of the element in Kelvin + */ + double melting() const { + return m_MP; + } + + /** + * @return the electronegativity of the element in the + * Pauling-scale + */ + double electroneg() const { + return m_EN; + } + + /** + * @return the electroaffinity of the element + */ + double electroaf() const { + return m_EA; + } + + /** + * @return the atomic mass of the element in units + */ + double mass() const { + return m_mass; + } + + /** + * @return the density of the element in gramms per mol + */ + double density() const { + return m_Density; + } + + /** + * @return the radius of the element in picometers + */ + double radius( RADIUSTYPE type ); + + /** + * @return the mean mass of the element + */ + double meanmass(); + + int x, y; //for the RegularPerodicTableView + + /** + * adjusts the units for the data. The user can + * for example define if Fahrenheit, Kelvin or + * Degrees Celsius should be used for the temperature. + * This method takes care of that and adjust the + * values. + * @param type the TYPE of the data + * @return the adjusted datastring + */ + const QString adjustUnits( const int type ); + + const QString adjustRadius( RADIUSTYPE rtype ); + + /** + * adjusts the units for the data. The user can + * for example define if Fahrenheit, Kelvin or + * Degrees Celsius should be used for the temperature. + * This method takes care of that and adjust the + * values. Depending on @p type a unit will be + * added to the adjusted value. + * @param type the TYPE of the data + * @param value the value of the data. + * @return the adjusted datastring + */ + const QString adjustUnits( const int type, double value ); + + /** + * types of datas + */ + enum TYPE + { + NOGRADIENT = 0, + ATOMICRADIUS, + COVALENTRADIUS, + VDWRADIUS, + MASS, + DENSITY, + BOILINGPOINT, + MELTINGPOINT, + EN, + EA, + DATE, + IE, + IONICRADIUS + }; + + QPoint pos() const; + QPoint coords() const; + + /** + * accessor for the element's color + */ + QColor elementColor() const { + return m_Color; + } + + void setupXY(); + + private: + /** + * the integer num represents the number of the element + */ + int m_ElementNumber; + + Spectrum *m_spectrum; + + bool m_hasSpectrum; + + QValueList<Isotope*> m_isotopeList; + + QValueList<double> m_spectrumList; + + QColor m_Color; + + int xPos() const; + int yPos() const; + + double m_mass, + m_MP, + m_BP, + m_EN, + m_EA, + m_Density, + m_RadiusAR, + m_RadiusCR, + m_RadiusVDW, + m_RadiusIon; + + + int m_number, + m_date, + m_biological, + m_period, + m_abundance; + + QString m_symbol, + m_name, + m_origin, + m_oxstage, + m_block, + m_group, + m_family, + m_acidbeh, + m_orbits, + m_isotopes, + m_scientist, + m_crystalstructure, + m_ionvalue; + + bool m_artificial, + m_radioactive; + + doubleList m_ionenergies; + + public: + /** + * draw the rectangle with the information + * @param p painter to do the drawing on + * @param value the value to display as text + * @param c the color used to paint the element + */ + virtual void drawGradient( QPainter* p, const QString& value, const QColor& c); + + /** + * Draw the Element grayed out. Used in the timeline + * @param p the painter used for the painting + */ + virtual void drawGrayedOut( QPainter* p ); + + /** + * draw the rectangle with the information + * @param p painter to do the drawing on + * @param simple if True more information will be shown + * @param isCrystal whether the elements should draw its crystal structure + */ + virtual void drawSelf( QPainter* p, bool simple = false, bool isCrystal = false ); + + virtual void drawStateOfMatter( QPainter* p, double temperature ); +}; + + +#endif |