kineticenergyhist.cpp

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/***************************************************************************************************
*****           Copyright (C) 2005  John Schneiderman <JohnMS@member.fsf.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 St, Fifth Floor, Boston, MA  02110-1301  USA     *****
***************************************************************************************************/
#include "kineticenergyhist.h"
#include "cluster.h"
#include "configurationdatabase.h"

#include <fstream>
using std::ofstream;

#include <iomanip>
using std::ios;
using std::scientific;
using std::showpos;

KineticEnergyHistogram::KineticEnergyHistogram(const ConfigurationDatabase &conf):BaseHistogram(conf.doubleValue("KineticEnergyHistogram", "min"), conf.doubleValue("KineticEnergyHistogram", "max"), conf.intValue("KineticEnergyHistogram", "bins"))
{
    m_pullingInterval=conf.intValue("KineticEnergyHistogram", "pull");
}

void KineticEnergyHistogram::acquire(const Cluster& cluster)
{
    double del = (m_max - m_min)/m_bins;
    int nbin=0;
    ++m_numberHistogramsTaken;

    for(int i = 0; i < cluster.size() ; ++i)
    {
        nbin=( (int)( ( cluster[i].properties.kineticEnergy - m_min )/del ) );
        if(nbin < m_bins && nbin >= 0)
            ++m_histogramBin[nbin];
    }
}

void KineticEnergyHistogram::write(int numAtoms, string base_name)
{
    double del = (m_max - m_min)/m_bins;

    ofstream out((base_name+".keh").c_str());
    out.precision(Cluster::PRECISION);
    out.setf(ios::scientific);
    out.setf(ios::showpos);
    for(int i = 0; i < m_bins; ++i)
        out << m_min + (i*del) + (del/2.0) << " " << m_histogramBin[i]/(del*(double)(m_numberHistogramsTaken*numAtoms)) << "\n";
    out.close();
}

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