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Diffstat (limited to 'kalzium/src/spectrum.cpp')
| -rw-r--r-- | kalzium/src/spectrum.cpp | 151 |
1 files changed, 151 insertions, 0 deletions
diff --git a/kalzium/src/spectrum.cpp b/kalzium/src/spectrum.cpp new file mode 100644 index 00000000..4b74eadb --- /dev/null +++ b/kalzium/src/spectrum.cpp @@ -0,0 +1,151 @@ +/*************************************************************************** + * 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; + QValueList<band>::const_iterator it = m_bandlist.begin(); + const QValueList<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; + QValueList<band>::const_iterator it = m_bandlist.begin(); + const QValueList<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(); + + QValueList<band>::const_iterator it = m_bandlist.begin(); + const QValueList<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; + QValueList<band>::Iterator it = m_bandlist.begin(); + const QValueList<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 = qRound( newInt ); + } +} + +QValueList<double> Spectrum::wavelengths( double min, double max ) +{ + QValueList<double> list; + + QValueList<band>::const_iterator it = m_bandlist.begin(); + const QValueList<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; +} + +QString Spectrum::bandsAsHtml() +{ + QString 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>"; + + QValueList<band>::const_iterator it = m_bandlist.begin(); + const QValueList<band>::const_iterator itEnd = m_bandlist.end(); + for (;it!=itEnd;++it) + { + html += QString( "<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; +} |