spectrum.cpp

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/***************************************************************************
 *   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 <kunitconversion/converter.h>

#include <math.h>

double Spectrum::minPeak()
{
    double value = m_peaklist.first()->wavelength;

    foreach( peak * p, m_peaklist )
    {
        if ( value > p->wavelength )
            value = p->wavelength;
    }
    return value;
}

double Spectrum::minPeak(const int unit)
{
    return KUnitConversion::Value( minPeak(), KUnitConversion::Angstrom ).convertTo( unit ).number();
}


double Spectrum::maxPeak()
{
    double value = m_peaklist.first()->wavelength;

    foreach( peak * p, m_peaklist )
    {
        if ( value < p->wavelength )
            value = p->wavelength;
    }

    return value;
}

double Spectrum::maxPeak(const int unit)
{
    return KUnitConversion::Value( maxPeak(), KUnitConversion::Angstrom ).convertTo( unit ).number();
}


Spectrum* Spectrum::adjustToWavelength( double min, double max )
{
    Spectrum *spec = new Spectrum();

    foreach( peak * p , m_peaklist )
    {
        if ( p->wavelength >= min || p->wavelength <= max )
            spec->addPeak( p );
    }

    return spec;
}

void Spectrum::adjustIntensities()
{
    int maxInt = 0;
    //find the highest intensity
    foreach ( Spectrum::peak * p, m_peaklist)
    {
        if ( p->intensity > maxInt )
            maxInt = p->intensity;
    }

    //check if an adjustment is needed or not
    if ( maxInt == 1000 ) return;

    //now adjust the intensities.
    foreach ( Spectrum::peak * p, m_peaklist)
    {
        double newInt = p->intensity*1000/maxInt;

        p->intensity = ( int ) qRound( newInt );
    }
}

QList<double> Spectrum::wavelengths( double min, double max )
{
    QList<double> list;

    foreach( peak * p , m_peaklist )
    {
        if ( p->wavelength >= min || p->wavelength <= max )
            list.append( p->wavelength );
    }

    return list;
}

int Spectrum::parentElementNumber() const
{
    return  m_parentElementNumber;
}

Spectrum::~Spectrum()
{
    qDeleteAll( m_peaklist );
}

Spectrum::Spectrum()
{
    //FIXME this shouldn't be hardcoded
    m_parentElementNumber = 16;
}

double Spectrum::peak::wavelengthToUnit( const int unit )
{
    return KUnitConversion::Value( wavelength, KUnitConversion::Angstrom ).convertTo( unit ).number();
}