Element::Element()
{
- m_radioactive = false;
- m_artificial = false;
- m_abundance = 0;
}
ChemicalDataObject& Element::data(ChemicalDataObject::BlueObelisk type)
return 0;
}
-QString Element::parsedOrbits( bool canBeEmpty )
-{
- if ( m_orbits.isEmpty() )
- if ( !canBeEmpty )
- return i18n( "structure means orbital configuration in this case", "Unknown structure" );
- else
- return "";
-
- QString orbits = m_orbits;
- QRegExp rxs("([a-z])([0-9]+)");
- QRegExp rxb("([a-z]{2}) ",false);
- orbits.replace(rxs,"\\1<sup>\\2</sup>"); //superscript around electron number
- orbits.replace(rxb,"<b>\\1</b> "); //bold around element symbols
- return orbits;
-}
-
Element::~Element()
{
}
-double Element::meanmass()
-{
- return m_mass/m_number;
-}
-
const QString Element::adjustRadius( RADIUSTYPE rtype )
{
- double val = 0.0;
- QString v;
-
- switch ( rtype )
- {
- case ATOMIC:
- val = m_RadiusAR;
- break;
- case IONIC:
- val = m_RadiusIon;
- break;
- case COVALENT:
- val = m_RadiusCR;
- break;
- case VDW:
- val = m_RadiusVDW;
- break;
- }
-
- if ( val <= 0 )
- v = i18n( "Value unknown" );
- else
- v = i18n( "%1 is a length, eg: 12.3 pm", "%1 pm" ).arg( QString::number( val ) );
- return v;
+//X double val = 0.0;
+//X QString v;
+//X
+//X switch ( rtype )
+//X {
+//X case ATOMIC:
+//X val = m_RadiusAR;
+//X break;
+//X case IONIC:
+//X val = m_RadiusIon;
+//X break;
+//X case COVALENT:
+//X val = m_RadiusCR;
+//X break;
+//X case VDW:
+//X val = m_RadiusVDW;
+//X break;
+//X }
+//X
+//X if ( val <= 0 )
+//X v = i18n( "Value unknown" );
+//X else
+//X v = i18n( "%1 is a length, eg: 12.3 pm", "%1 pm" ).arg( QString::number( val ) );
+//X return v;
}
const QString Element::adjustUnits( const int type, double value )
{
- QString v;
- if ( type == IE ) //an ionization energy
- {
+//X QString v;
+//X if ( type == IE ) //an ionization energy
+//X {
//X if ( Prefs::energies() == 0 )
//X {
//X value*=96.6;
//X v = QString::number( value );
//X v.append( " eV" );
//X }
- }
- return v;
+//X }
+//X return v;
}
const QString Element::adjustUnits( const int type )
return v;
}
-void Element::setRadius( RADIUSTYPE type, double value, const QString& name )
-{
- switch ( type )
- {
- case ATOMIC:
- m_RadiusAR = value;
- break;
- case IONIC:
- m_RadiusIon = value;
- m_ionvalue = name;
- break;
- case COVALENT:
- m_RadiusCR = value;
- break;
- case VDW:
- m_RadiusVDW = value;
- break;
- }
-}
-
-double Element::radius( RADIUSTYPE type )
-{
- switch ( type )
- {
- case ATOMIC:
- return m_RadiusAR;
- break;
- case IONIC:
- return m_RadiusIon;
- break;
- case COVALENT:
- return m_RadiusCR;
- break;
- case VDW:
- return m_RadiusVDW;
- break;
- }
- return 0.0;
-}
-
#include "chemicaldataobject.h"
-class QDomDocument;
-class QPainter;
-class QPoint;
-class QFont;
-class QRect;
-
class Spectrum;
class Isotope;
class Element;
class ChemicalDataObject;
-struct coordinate;
-
typedef QList<Element*> EList;
-typedef QList<coordinate> CList;
typedef QList<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
{
ATOMIC = 0,
IONIC,
- VDW, //van der Waals radius
+ 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;
- }
-
- /**
- * The orbit of for example Lithium (Li) is "He 2s1"
- * @return the orbital structure of the element
- */
- 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; }
-
QList<Isotope*> isotopes() const{
return m_isotopeList;
}
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 12;
- }
-
- /**
- * @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 elementName() 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();
-
/**
* adjusts the units for the data. The user can
* for example define if Fahrenheit, Kelvin or
IONICRADIUS
};
- /**
- * accessor for the element's color
- */
- QColor elementColor() const {
- return m_Color;
- }
-
/**
* add the ChemicalDataObject @p o to this Element
* @param o the ChemicalDataObject to be added
QList<Isotope*> m_isotopeList;
QList<double> m_spectrumList;
-
- QColor m_Color;
-
- 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;
+ QList<double> m_ionenergies;
};
#endif
GIT / libqmvoc.git / commitdiff