source: src/Fragmentation/Exporters/HydrogenPool.cpp@ c01fec

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2013 University of Bonn. All rights reserved.
 * Copyright (C)  2013 Frederik Heber. 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/>.
 */

/*
 * HydrogenPool.cpp
 *
 *  Created on: Mar 3, 2013
 *      Author: heber
 */

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

#include "CodePatterns/MemDebug.hpp"

#include "HydrogenPool.hpp"

#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"

#include "Atom/atom.hpp"
#include "Atom/AtomObserver.hpp"
#include "Descriptors/AtomIdDescriptor.hpp"
#include "Element/periodentafel.hpp"
#include "World.hpp"
#include "WorldTime.hpp"

HydrogenPool::HydrogenPool() :
    HydrogenCount(0)
{}

HydrogenPool::~HydrogenPool()
{
  cleanup();
}

void HydrogenPool::requestHydrogenIntoPool()
{
  // get new hydrogen from world, but remove its observers
  atom * const Walker = World::getInstance().createAtom();
  Walker->setType(HYDROGEN);  // set element
  Walker->setName(std::string("H_")+toString(HydrogenCount));
  Walker->signOff(AtomObserver::getPointer(), AtomObservable::PositionChanged);
  Walker->signOff(AtomObserver::getPointer(), AtomObservable::ElementChanged);
  HydrogenQueue.push_back(Walker);
  ++HydrogenCount;

  // give warning if pool has more than thereshold
  if (HydrogenCount >= WARNINGTHRESHOLD) {
    ELOG(2, "HydrogenPool contains more hydrogen atoms than limit.");
    ELOG(2, "Either someone requesting too eagerly, or another not returning them.");
  }

  // final check
  ASSERT(!HydrogenQueue.empty(),
      "HydrogenPool::requestHydrogenIntoPool() - failed to request more hydrogens.");
}

atom * HydrogenPool::leaseHydrogen()
{
  // check the queue, if empty, add more hydrogens
  if (HydrogenQueue.empty())
    requestHydrogenIntoPool();

  // pop hydrogen, mark down, and deliver
  atom * const Walker = HydrogenQueue.front();
  ASSERT( HydrogenInUse.count(Walker->getId()) == 0,
      "HydrogenPool::leaseHydrogen() - hydrogen "+toString(*Walker)
      +" from pool is already in use.");
  LOG(3, "DEBUG: Leasing " << *Walker << ".");
  UpdateSteps(Walker);
  HydrogenInUse.insert( std::make_pair( Walker->getId(), Walker) );
  HydrogenQueue.pop_front();

  return Walker;
}

void HydrogenPool::UpdateSteps(atom * _atom) const
{
  // make sure we are up to current time step
  const size_t CurrentTime = WorldTime::getTime();
  for (size_t step = _atom->getTrajectorySize(); step <= CurrentTime; ++step)
    _atom->UpdateStep(step);
}

void HydrogenPool::releaseHydrogen(atom * _atom)
{
  if (_atom == NULL) {
    ASSERT( 0,
        "HydrogenPool::releaseHydrogen() - got NULL atom.");
    return;
  }

  // check that it is marked down
  {
    HydrogenInUse_t::iterator iter = HydrogenInUse.find(_atom->getId());
    if (iter == HydrogenInUse.end()) {
      ASSERT( 0,
          "HydrogenPool::releaseHydrogen() - got unknown atom "+toString(_atom)+".");
      return;
    }
    LOG(3, "DEBUG: Releasing " << *_atom << ".");
    HydrogenInUse.erase(iter);
  }
  // check into queue
  HydrogenQueue.push_back(_atom);
}

void HydrogenPool::releaseHydrogen(atomId_t _atom)
{
  atom * const Walker = World::getInstance().getAtom(AtomById(_atom));
  ASSERT( Walker != NULL,
      "HydrogenPool::releaseHydrogen() - id "
      +toString(_atom)+" unknown to World.");
  releaseHydrogen(Walker);
}

void HydrogenPool::cleanup()
{
  ASSERT(HydrogenInUse.empty(),
      "HydrogenPool::cleanup() - cleanup called, but still hydrogens in use.");
  for (HydrogenQueue_t::iterator iter = HydrogenQueue.begin();
      !HydrogenQueue.empty(); iter = HydrogenQueue.begin()) {
    atom * const Walker = *iter;
    HydrogenQueue.erase(iter);
    World::getInstance().destroyAtom(Walker);
  }
}