source: src/Tesselation/ApproximateShapeVolume.cpp@ b4f72c

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 University of Bonn. All rights reserved.
 * 
 *
 *   This file is part of MoleCuilder.
 *
 *    MoleCuilder 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.
 *
 *    MoleCuilder 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 MoleCuilder.  If not, see <http://www.gnu.org/licenses/>.
 */

/*
 * ApproximateShapeVolume.cpp
 *
 *  Created on: Jan 30, 2012
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "CodePatterns/MemDebug.hpp"

#include "ApproximateShapeVolume.hpp"

#include <boost/bind.hpp>
#include <vector>

#include "Box.hpp"
#include "Filling/Mesh/CubeMesh.hpp"
#include "Filling/NodeTypes.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "World.hpp"

/** Constructor of class ApproximateShapeVolume.
 *
 * @param _shape shape to calculate the volume approximately
 */
ApproximateShapeVolume::ApproximateShapeVolume(const Shape &_shape) :
                shape(_shape)
{}

/** Destructor of class ApproximateShapeVolume.
 *
 */
ApproximateShapeVolume::~ApproximateShapeVolume()
{}

/** Calculate the approximate volume of the given \a shape.
 *
 * @return surface volume approximated
 */
double ApproximateShapeVolume::operator()() const
{
        // TODO
        // generate mesh of points to "integrate"
        const double min_distance = 10.;
        Vector distance(min_distance,min_distance,min_distance);
        const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
        Mesh *mesh = new CubeMesh(distance, Vector(0.5,0.5,0.5), M );
        NodeSet nodes = mesh->getNodes();

        // fill with grid points and count whether isInside
        const size_t total = nodes.size();
        size_t inside = 0;
        for (NodeSet::const_iterator iter = nodes.begin();
                        iter != nodes.end(); ++iter) {
                if (shape.isInside(*iter))
                        ++inside;
        }

        // calculate volume of box
        const double volume = M.determinant();

        // return fraction that is inside
        return volume*((double)inside/(double)total);
}