source: src/Potentials/InternalCoordinates/CoordinatorFactory.cpp@ ae14a1

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2013 Frederik Heber. All rights reserved.
 * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
 *
 *
 *   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/>.
 */

/*
 * CoordinatorFactory.cpp
 *
 *  Created on: 03.09.2013
 *      Author: heber
 */

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

//#include "CodePatterns/MemDebug.hpp"

#include "CoordinatorFactory.hpp"
#include "Fragmentation/Homology/HomologyGraph.hpp"
#include "Fragmentation/Homology/FragmentNode.hpp"

#include "CodePatterns/Assert.hpp"

#include "TwoBody_Length.hpp"
#include "ThreeBody_Angle.hpp"
#include "FourBody_ImproperAngle.hpp"
#include "FourBody_TorsionAngle.hpp"

CoordinatorFactory::CoordinatorFactory()
{}

CoordinatorFactory::~CoordinatorFactory()
{}

Coordinator::ptr CoordinatorFactory::create(HomologyGraph &graph) const
{
  // for the moment we always return the same coordinator type
  Coordinator::ptr coordinator;
  const HomologyGraph::nodes_t &nodes = graph.getNodes();
  switch (nodes.size()) {
  case 2:
    coordinator.reset(new TwoBody_Length());
    break;
  case 3:
    coordinator.reset(new ThreeBody_Angle());
    break;
  case 4:
  {
    // TODO: Here, we have to actually look at the graph and
    // decide whether we have a torsion or improper configuration
    // torsion is a single chain
    // improper is all connected to one central atom, i.e. there
    // is a FragmentNode with connected_edges == 3
    bool tripleEdge = false;
    for (HomologyGraph::nodes_t::const_iterator nodeiter = nodes.begin();
        nodeiter != nodes.end();
        ++nodeiter) {
      if (nodeiter->first.getConnectedEdges() == 3)
        tripleEdge = true;
    }
    if (!tripleEdge)
      coordinator.reset(new FourBody_TorsionAngle());
    else
      coordinator.reset(new FourBody_ImproperAngle());
    break;
  }
  default:
    ASSERT( 0, "CoordinatorFactory::create() - I don't have a coordinator for "+
        toString(graph)+".");
    break;
  }

  return coordinator;
}