source: src/Fragmentation/SetValues/Fragment.cpp@ 184943

/*
 * 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/>.
 */

/*
 * Fragment.cpp
 *
 *  Created on: Aug 8, 2012
 *      Author: heber
 */


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

#include "CodePatterns/MemDebug.hpp"

#include "Fragment.hpp"

#include <iostream>

#include "CodePatterns/Assert.hpp"

Fragment::Fragment()
{}

Fragment::Fragment(const positions_t &_positions, const charges_t &_charges)
{
  ASSERT( _positions.size() == _charges.size(),
      "Fragment::Fragment() - given charges and positions don't match in size.");
  positions_t::const_iterator piter = _positions.begin();
  charges_t::const_iterator citer = _charges.begin();
  for (;piter != _positions.end(); ++piter, ++citer)
    nuclei.push_back( make_pair( *piter, *citer) );
}


Fragment& Fragment::operator+=(const Fragment &other)
{
  for (nuclei_t::const_iterator iter = other.nuclei.begin();
      iter != other.nuclei.end(); ++iter) {
    if (!containsNuclei(*iter)) {
      nuclei.push_back(*iter);
    }
  }
  return *this;
}

Fragment& Fragment::operator=(const Fragment &other)
{
  nuclei.clear();
  nuclei = other.nuclei;
  return *this;
}

Fragment& Fragment::operator-=(const Fragment &other)
{
  for (nuclei_t::const_iterator iter = other.nuclei.begin();
      iter != other.nuclei.end(); ++iter)
    removeNuclei(*iter);
  return *this;
}

bool Fragment::containsNuclei(const nucleus_t &n) const
{
  for (nuclei_t::const_iterator iter = nuclei.begin();
      iter != nuclei.end(); ++iter) {
    if (((*iter).first == n.first) && ((*iter).second == n.second))
      return true;
  }
  return false;
}

void Fragment::removeNuclei(const nucleus_t &n)
{
  for (nuclei_t::iterator iter = nuclei.begin();
      iter != nuclei.end(); ++iter) {
    if (((*iter).first == n.first) && ((*iter).second == n.second)) {
      nuclei.erase(iter);
      break;
    }
  }
}

Fragment::positions_t Fragment::getPositions() const
{
  positions_t positions;
  for (nuclei_t::const_iterator iter = nuclei.begin();
      iter != nuclei.end(); ++iter)
    positions.push_back(iter->first);
  return positions;
}

Fragment::charges_t Fragment::getCharges() const
{
  charges_t charges;
  for (nuclei_t::const_iterator iter = nuclei.begin();
      iter != nuclei.end(); ++iter)
    charges.push_back(iter->second);
  return charges;
}

std::ostream & operator<<(std::ostream &ost, const Fragment &f)
{
  size_t NucleiCounter = 1;
  for (Fragment::nuclei_t::const_iterator iter = f.nuclei.begin();
      iter != f.nuclei.end(); ++iter)
    ost << NucleiCounter++ << "\t" << iter->first << " with charge " << iter->second << std::endl;
  return ost;
}

template<> Fragment ZeroInstance<Fragment>()
{
  Fragment::positions_t positions;
  Fragment::charges_t charges;
  Fragment returnvalue(positions, charges);
  return returnvalue;
}