/*
* 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 .
*/
/*
* ApproximateShapeVolume.cpp
*
* Created on: Jan 30, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "ApproximateShapeVolume.hpp"
#include
#include
#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);
}