source: src/Bond/BondInfo.cpp@ 7dd8bc

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * BondInfo.cpp
 *
 *  Created on: Apr 5, 2012
 *      Author: heber
 */


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

#include "CodePatterns/MemDebug.hpp"

#include "BondInfo.hpp"

#include <algorithm>
#include <boost/bind.hpp>
#include <boost/function.hpp>

#include "Atom/atom.hpp"
#include "Bond/bond.hpp"
#include "CodePatterns/Log.hpp"
#include "Descriptors/AtomIdDescriptor.hpp"
#include "World.hpp"
#include "WorldTime.hpp"

BondInfo::BondInfo(const bond * _bond) :
  leftid(_bond->leftatom->getId()),
  rightid(_bond->rightatom->getId()),
  degree(_bond->BondDegree)
{}

bool BondInfo::RecreateBond() const
{
  atom * const leftatom = World::getInstance().getAtom(AtomById(leftid));
  atom * const rightatom = World::getInstance().getAtom(AtomById(rightid));
  if ((leftatom == NULL) || (rightatom == NULL)) {
    ELOG(1, "Either of the two atoms " << leftid << " or "
        << rightid << " does not exists in the world.");
    return false;
  }
  const BondList &leftbonds = leftatom->getListOfBonds();
  boost::function< bool (const bond *)> predicate =
      boost::bind(static_cast<bool (bond::*)(const int) const>(&bond::Contains), _1, rightid);
  if (std::find_if(leftbonds.begin(), leftbonds.end(), predicate) != leftbonds.end())
    return false;

  const BondList &rightbonds = rightatom->getListOfBonds();
  if (std::find_if(rightbonds.begin(), rightbonds.end(), predicate) != rightbonds.end())
    return false;

  // create bond
  LOG(3, "DEBUG: Re-creating bond " << leftid << "<->" << rightid << ".");
  bond * const _bond = leftatom->addBond(WorldTime::getTime(), rightatom);
  _bond->BondDegree = degree;
  return true;
}