radialdensityhist.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 "radialdensityhist.h"
#include "cluster.h"
#include "configurationdatabase.h"

#include <cmath>

#include <fstream>
using std::ofstream;

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

// class constructor
RadialDensityHistogram::RadialDensityHistogram(const ConfigurationDatabase &conf):BaseHistogram(conf.doubleValue("RadialDensityHistogram", "min"), conf.doubleValue("RadialDensityHistogram", "max"), conf.intValue("RadialDensityHistogram", "bins"))
{
    m_pullingInterval=conf.intValue("RadialDensityHistogram", "pull");
    m_pi=conf.doubleValue("RadialDensityHistogram", "PI");
}

void RadialDensityHistogram::acquire(const Cluster& cluster)
{
    int clusterSize = int(cluster.size());
    double del = (m_max - m_min)/m_bins;
    ++m_numberHistogramsTaken;

    for(int i = 0; i < clusterSize ; ++i)
    {
        double rsep = sqrt((cluster[i].properties.position.x - cluster.positionCentreMass().x) * (cluster[i].properties.position.x - cluster.positionCentreMass().x) + (cluster[i].properties.position.y - cluster.positionCentreMass().y) * (cluster[i].properties.position.y - cluster.positionCentreMass().y) + (cluster[i].properties.position.z - cluster.positionCentreMass().z) * (cluster[i].properties.position.z - cluster.positionCentreMass().z));

        int nbin=static_cast<int>((rsep - m_min)/del);
        if((nbin < m_bins) && (nbin >= 0))
            m_histogramBin.at(nbin)++;
    }
    return;
}

void RadialDensityHistogram::write(int numAtoms, string base_name)
{

    //  cout << "\n opening output file:\n";
    ofstream out((base_name+".rdh").c_str());
    out.precision(Cluster::PRECISION);
    out.setf(ios::scientific);
    out.setf(ios::showpos);

    double aconst=(4.0*m_pi/3.0);
    double del = (m_max - m_min)/m_bins;

    //  cout << "delr = " << delr << "\n";

    double rlower,rupper,ravge,vol,r;
    for(int i = 0; i < m_bins; ++i)
    {
        rlower=i*del + m_min;
        rupper=rlower + del;
        ravge=(rupper + rlower)/2.;
        vol=aconst*( pow(rupper,3) - pow(rlower,3) );
        if(m_histogramBin[i] != 0)
            r=( (double)(m_histogramBin[i]) )/(( (double)(m_numberHistogramsTaken) )*vol);
        else
            r=0.;
        out << ravge << " " << r << "\n";
    }

    out.close();

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

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