/***************************************************************************
* 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 . *
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */
# include "spectrum.h"
# include "element.h"
# include <klocale.h>
# include <math.h>
double Spectrum : : minBand ( )
{
double value = ( * m_bandlist . begin ( ) ) . wavelength ;
TQValueList < band > : : const_iterator it = m_bandlist . begin ( ) ;
const TQValueList < band > : : const_iterator itEnd = m_bandlist . end ( ) ;
for ( ; it ! = itEnd ; + + it )
{
if ( value > ( * it ) . wavelength )
value = ( * it ) . wavelength ;
}
return value ;
}
double Spectrum : : maxBand ( )
{
double value = ( * m_bandlist . begin ( ) ) . wavelength ;
TQValueList < band > : : const_iterator it = m_bandlist . begin ( ) ;
const TQValueList < band > : : const_iterator itEnd = m_bandlist . end ( ) ;
for ( ; it ! = itEnd ; + + it )
{
if ( value < ( * it ) . wavelength )
value = ( * it ) . wavelength ;
}
return value ;
}
Spectrum * Spectrum : : adjustToWavelength ( double min , double max )
{
Spectrum * spec = new Spectrum ( ) ;
TQValueList < band > : : const_iterator it = m_bandlist . begin ( ) ;
const TQValueList < band > : : const_iterator itEnd = m_bandlist . end ( ) ;
for ( ; it ! = itEnd ; + + it )
{
if ( ( * it ) . wavelength < min | | ( * it ) . wavelength > max )
continue ;
spec - > addBand ( * it ) ;
}
spec - > adjustMinMax ( ) ;
return spec ;
}
void Spectrum : : adjustIntensities ( )
{
int maxInt = 0 ;
TQValueList < band > : : Iterator it = m_bandlist . begin ( ) ;
const TQValueList < band > : : Iterator itEnd = m_bandlist . end ( ) ;
//find the highest intensity
for ( ; it ! = itEnd ; + + it )
{
if ( ( * it ) . intensity > maxInt )
maxInt = ( * it ) . intensity ;
}
//check if an adjustment is needed or not
if ( maxInt = = 1000 ) return ;
double max = ( double ) maxInt ;
//now adjust the intensities.
it = m_bandlist . begin ( ) ;
for ( ; it ! = itEnd ; + + it )
{
double curInt = ( ( double ) ( * it ) . intensity ) ;
double newInt = max * 1000 / curInt ;
( * it ) . intensity = tqRound ( newInt ) ;
}
}
TQValueList < double > Spectrum : : wavelengths ( double min , double max )
{
TQValueList < double > list ;
TQValueList < band > : : const_iterator it = m_bandlist . begin ( ) ;
const TQValueList < band > : : const_iterator itEnd = m_bandlist . end ( ) ;
for ( ; it ! = itEnd ; + + it )
{
if ( ( * it ) . wavelength < min | | ( * it ) . wavelength > max )
continue ;
list . append ( ( * it ) . wavelength ) ;
}
return list ;
}
TQString Spectrum : : bandsAsHtml ( )
{
TQString html = " <!DOCTYPE HTML PUBLIC \" -//W3C//DTD HTML 4.01 Transitional//EN \" \" http://www.w3.org/TR/html4/loose.dtd \" ><html><head><title>Chemical data</title>i<body> " ;
html + = " <table> " ;
TQValueList < band > : : const_iterator it = m_bandlist . begin ( ) ;
const TQValueList < band > : : const_iterator itEnd = m_bandlist . end ( ) ;
for ( ; it ! = itEnd ; + + it )
{
html + = TQString ( " <tr> " )
+ " <td> " + i18n ( " Wavelength: %1 nm " ) . arg ( ( * it ) . wavelength ) + " </td> "
+ " <td> " + i18n ( " Intensity: %1 " ) . arg ( ( * it ) . intensity ) + " </td> "
+ " <td> " + i18n ( " Probability: %1 10<sup>8</sup>s<sup>-1</sup> " ) . arg ( ( * it ) . aki ) + " </td> "
+ " <td> " + i18n ( " Energy 1: %1 " ) . arg ( ( * it ) . energy1 ) + " </td> "
+ " <td> " + i18n ( " Energy 2: %1 " ) . arg ( ( * it ) . energy2 ) + " </td> "
+ " <td> " + i18n ( " Electron Configuration 1: %1 " ) . arg ( ( * it ) . electronconfig1 ) + " </td> "
+ " <td> " + i18n ( " Electron Configuration 2: %1 " ) . arg ( ( * it ) . electronconfig2 ) + " </td> "
+ " <td> " + i18n ( " Term 1: %1 " ) . arg ( ( * it ) . term1 ) + " </td> "
+ " <td> " + i18n ( " Term 2: %1 " ) . arg ( ( * it ) . term2 ) + " </td> "
+ " <td> " + i18n ( " J 1: %1 " ) . arg ( ( * it ) . J1 ) + " </td> "
+ " <td> " + i18n ( " J 2: %1 " ) . arg ( ( * it ) . J2 ) + " </td> "
+ " </tr> \n " ;
}
html + = " </table> " ;
html + = " </body></html> " ;
return html ;
}
