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/***************************************************************************
* Copyright (C) 2005 by Carsten Niehaus *
* [email protected] *
* *
* 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;
}
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