libvotca-csg-dev 1.4.1-1build1 / usr / share / votca / template / template_serial.cc

/*
 * Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */

#include <stdlib.h>
#include <votca/csg/csgapplication.h>
#include <votca/tools/histogramnew.h>
#include <votca/csg/beadlist.h>
#include <votca/csg/nblist.h>
#include <votca/csg/nblistgrid.h>

//using namespace votca::tools;
using namespace std;
using namespace votca::csg;

class CsgTestApp
    : public CsgApplication
{
    string ProgramName() { return "template_nblist"; }
    void HelpText(ostream &out) { out << "rough template for rdf calculations"; }

    void Initialize();

    bool DoTrajectory() {return true;}

    void BeginEvaluate(Topology *top, Topology *top_ref);
    void EvalConfiguration(Topology *top, Topology *top_ref);
    void EndEvaluate();

protected:
    HistogramNew _rdf;
    double _cut_off;

};

int main(int argc, char** argv)
{
    CsgTestApp app;

    return app.Exec(argc, argv);
}

void CsgTestApp::EvalConfiguration(Topology *top, Topology *top_ref)
{
    BeadList b;
    b.Generate(*top, "*");
    NBListGrid nb;
    nb.setCutoff(_cut_off);
    nb.Generate(b);
    NBList::iterator i;
    for(i=nb.begin(); i!=nb.end(); ++i)
        _rdf.Process((*i)->dist());
}

void CsgTestApp::Initialize()
{
    CsgApplication::Initialize();
    AddProgramOptions("RDF options")
             ("c", boost::program_options::value<double>()->default_value(1.0), "the cutoff");
}

void CsgTestApp::BeginEvaluate(Topology *top, Topology *top_ref)
{
    _cut_off = OptionsMap()["c"].as<double>();
    _rdf.Initialize(0, _cut_off, 50);
}

void CsgTestApp::EndEvaluate()
{
    _rdf.data().Save("rdf.dat");
}