source: src/Actions/BondAction/BondAddAction.cpp@ 0f9eb0

/*
 * 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/>.
 */

/*
 * BondAddAction.cpp
 *
 *  Created on: Nov 12, 2012
 *      Author: heber
 */

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

//#include "CodePatterns/MemDebug.hpp"

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

#include <iostream>
#include <string>

#include "Actions/BondAction/BondAddAction.hpp"

using namespace MoleCuilder;

// and construct the stuff
#include "BondAddAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr BondAddAction::performCall() {
  // check preconditions
  World& world = World::getInstance();
  if (world.countSelectedAtoms() <= 1) {
    STATUS("There must be at least two atoms selected for BondAction Add.");
    return Action::failure;
  }

  // check if we are adding new atoms to a molecule
  molecules_t molecules;
  const molecule *add_to_mol_const = NULL;
  molecules.reserve(world.countSelectedAtoms());
  for (World::AtomSelectionConstIterator firstiter = world.beginAtomSelection();
      firstiter != world.endAtomSelection(); ++firstiter) {
    const molecule * const current_mol = firstiter->second->getMolecule();
    molecules.push_back(current_mol);
    if (current_mol != NULL) {
      if (add_to_mol_const == NULL)
        add_to_mol_const = current_mol;
      else if (add_to_mol_const != current_mol) {
        // we encountered a second molecule, don't set the molecules
        molecules.clear();
        add_to_mol_const = NULL;
        break;
      }
    }
  }

  bondPairIds_t bondPairIds;
  for (World::AtomSelectionConstIterator firstiter = world.beginAtomSelection();
      firstiter != world.endAtomSelection(); ++firstiter) {
    for (World::AtomSelectionConstIterator seconditer = firstiter;
        seconditer != world.endAtomSelection(); ++seconditer) {
      if (firstiter == seconditer)
        continue;
      if (!(firstiter->second)->IsBondedTo(WorldTime::getTime(), seconditer->second))
        bondPairIds.push_back(
            std::make_pair((firstiter->second)->getId(), (seconditer->second)->getId()));
    }
  }
  if (bondPairIds.empty()) {
    STATUS("All bonds are already present.");
    return Action::failure;
  }

  // create undo
  molecule *add_to_mol = NULL;
  if (add_to_mol_const != NULL) {
    add_to_mol = world.getMolecule(MoleculeById(add_to_mol_const->getId()));
    ASSERT( add_to_mol != NULL,
        "BondAddAction::performCall() - could not obtain molecule from World.");
  }
  BondAddState *UndoState = new BondAddState(bondPairIds, molecules, add_to_mol, params);

  // execute action
  for (bondPairIds_t::const_iterator iter = bondPairIds.begin();
      iter != bondPairIds.end(); ++iter) {
    atom * const firstatom = world.getAtom(AtomById(iter->first));
    atom * const secondatom = world.getAtom(AtomById(iter->second));
    ASSERT((firstatom != NULL) && (secondatom != NULL),
        "BondAddAction::performCall() - at least one of the ids "
        +toString(iter->first)+" or "+toString(iter->second)+" is not present.");
    bond::ptr newbond = firstatom->addBond(WorldTime::getTime(), secondatom);
    newbond->setDegree(params.degree.get());
    ASSERT( firstatom->IsBondedTo(WorldTime::getTime(), secondatom),
      "BondAddAction::performCall() - adding bond in between "
      +toString(*firstatom)+" and "+toString(*secondatom)+" failed.");
  }
  if (add_to_mol != NULL)
    for (World::AtomSelectionIterator firstiter = world.beginAtomSelection();
        firstiter != world.endAtomSelection(); ++firstiter) {
      if (firstiter->second->getMolecule() != add_to_mol)
        add_to_mol->AddAtom(firstiter->second);
    }

  return ActionState::ptr(UndoState);
}

ActionState::ptr BondAddAction::performUndo(ActionState::ptr _state) {
  BondAddState *state = assert_cast<BondAddState*>(_state.get());

  // check whether bond already existed
  World& world = World::getInstance();
  for (bondPairIds_t::const_iterator iter = state->bondPairIds.begin();
      iter != state->bondPairIds.end(); ++iter) {
    atom *firstatom = world.getAtom(AtomById(iter->first));
    atom *secondatom = world.getAtom(AtomById(iter->second));
    ASSERT((firstatom != NULL) && (secondatom != NULL),
        "BondAddAction::performCall() - at least one of the ids "
        +toString(iter->first)+" or "+toString(iter->second)+" is not present.");
    if (firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
      firstatom->removeBond(WorldTime::getTime(), secondatom);
    } else {
      ELOG(2, "There is no bond in between "+toString(iter->first)
          +" and "+toString(iter->second)+".");
    }
  }
  if (state->add_to_mol != NULL) {
    molecules_t::const_iterator mol_iter = state->molecules.begin();
    for (World::AtomSelectionIterator firstiter = world.beginAtomSelection();
        firstiter != world.endAtomSelection(); ++firstiter) {
      const molecule * const current_mol = *mol_iter++;
      atom * const Walker = firstiter->second;
      if (current_mol != Walker->getMolecule()) {
        if (Walker->getMolecule() != NULL)
          Walker->removeFromMolecule();
        if (current_mol != NULL) {
          molecule *add_to_mol = world.getMolecule(MoleculeById(current_mol->getId()));
          add_to_mol->AddAtom(Walker);
        }
      }
    }
    ASSERT(mol_iter == state->molecules.end(),
        "BondAddAction::performUndo() - number of molecule ptrs not coinciding with number of selected atoms.");
  }

  return ActionState::ptr(_state);
}

ActionState::ptr BondAddAction::performRedo(ActionState::ptr _state){
  BondAddState *state = assert_cast<BondAddState*>(_state.get());

  // check whether bond already existed
  World& world = World::getInstance();
  for (bondPairIds_t::const_iterator iter = state->bondPairIds.begin();
      iter != state->bondPairIds.end(); ++iter) {
    atom * const firstatom = world.getAtom(AtomById(iter->first));
    atom * const secondatom = world.getAtom(AtomById(iter->second));
    ASSERT((firstatom != NULL) && (secondatom != NULL),
        "BondAddAction::performCall() - at least one of the ids "
        +toString(iter->first)+" or "+toString(iter->second)+" is not present.");
    if (!firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
      firstatom->addBond(WorldTime::getTime(), secondatom);
    } else {
      ELOG(2, "There is already a bond in between "+toString(iter->first)
          +" and "+toString(iter->second)+".");
    }
  }
  if (state->add_to_mol != NULL)
    for (World::AtomSelectionIterator firstiter = world.beginAtomSelection();
        firstiter != world.endAtomSelection(); ++firstiter) {
      if (firstiter->second->getMolecule() != state->add_to_mol)
        state->add_to_mol->AddAtom(firstiter->second);
    }

  return ActionState::ptr(_state);
}

bool BondAddAction::canUndo() {
  return true;
}

bool BondAddAction::shouldUndo() {
  return true;
}
/** =========== end of function ====================== */