potentialenergyhist.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 "potentialenergyhist.h"
#include "cluster.h"
#include "configurationdatabase.h"

#include <fstream>
using std::ofstream;

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

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

void PotentialEnergyHistogram::acquire(const Cluster& cluster)
{
    int n = int(cluster.size());

    double del = (m_max - m_min)/m_bins;
    ++m_numberHistogramsTaken;

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

void PotentialEnergyHistogram::write(int numAtoms, string base_name)
{
    //  cout << "\n opening output file:\n";
    ofstream out((base_name+".peh").c_str());
    out.precision(Cluster::PRECISION);
    out.setf(ios::scientific);
    out.setf(ios::showpos);

    double del = (m_max - m_min)/m_bins;
    //  cout << "del = " << del << "\n";

    for(int i = 0; i < m_bins; ++i)
    {
        out << m_min + (i*del) + (del/2.) << " "
        << m_histogramBin[i]/(del*(double)(m_numberHistogramsTaken*numAtoms)) << "\n";
    }

    out.close();

    //  cout << "\n leaving writepotentialEnergyHistogram:\n";
    return;
}

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