source: src/Actions/BondAction/BondSetDegreeAction.cpp@ bc069f

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2016 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/>.
 */

/*
 * BondSetDegreeAction.cpp
 *
 *  Created on: Oct 01, 2016
 *      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 "World.hpp"
#include "WorldTime.hpp"

#include <iostream>
#include <string>

#include "Actions/BondAction/BondSetDegreeAction.hpp"

using namespace MoleCuilder;

// and construct the stuff
#include "BondSetDegreeAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr BondSetDegreeAction::performCall() {
  // check preconditions
  World& world = World::getInstance();
  if (world.countSelectedAtoms() <= 1) {
    ELOG(1, "There must be at least two atoms selected for BondSetDegreeAction.");
    return Action::failure;
  }
  for (World::AtomSelectionConstIterator firstiter = world.beginAtomSelection();
      firstiter != world.endAtomSelection(); ++firstiter) {
    bool status = false;
    for (World::AtomSelectionConstIterator seconditer = world.beginAtomSelection();
        seconditer != world.endAtomSelection(); ++seconditer) {
      if (firstiter == seconditer)
        continue;
      if ((firstiter->second)->IsBondedTo(WorldTime::getTime(), seconditer->second)) {
        status = true;
      }
    }
    if (!status) {
      ELOG(1, "Selected atom #" << firstiter->second->getId() << " has no bonds.");
      return Action::failure;
    }
  }

  // store current degrees in vector
  BondDegrees_t BondDegrees;
  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)) {
        bond::ptr bond = (firstiter->second)->getBond(seconditer->second);
        BondInfo bondinfo(bond);
        BondDegrees.push_back( bondinfo );
      }
    }
  }
  if (BondDegrees.empty()) {
    ELOG(1, "All bonds are already present.");
    return Action::failure;
  }

  // create undo state
  BondSetDegreeState *UndoState = new BondSetDegreeState(BondDegrees, params);

  // execute action
  for (BondDegrees_t::const_iterator iter = BondDegrees.begin();
      iter != BondDegrees.end(); ++iter) {
    atom *firstatom = world.getAtom(AtomById((*iter).leftid));
    atom *secondatom = world.getAtom(AtomById((*iter).rightid));
    ASSERT((firstatom != NULL) && (secondatom != NULL),
        "BondSetDegreeAction::performCall() - at least one of the ids "
        +toString((*iter).leftid)+" or "+toString((*iter).rightid)+" is not present.");
    const bond::ptr bond = firstatom->getBond(secondatom);
    bond->setDegree(params.degree.get());
  }

  return ActionState::ptr(UndoState);
}

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

  // check whether bond already existed
  World& world = World::getInstance();
  for (BondDegrees_t::const_iterator iter = state->bonddegrees.begin();
      iter != state->bonddegrees.end(); ++iter) {
    atom *firstatom = world.getAtom(AtomById((*iter).leftid));
    atom *secondatom = world.getAtom(AtomById((*iter).rightid));
    ASSERT((firstatom != NULL) && (secondatom != NULL),
        "BondSetDegreeAction::performUndo() - at least one of the ids "
        +toString((*iter).leftid)+" or "+toString((*iter).rightid)+" is not present.");
    if (firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
      const bond::ptr bond = firstatom->getBond(secondatom);
      bond->setDegree((*iter).degree);
    } else {
      ELOG(2, "There is no bond in between "+toString((*iter).leftid)
          +" and "+toString((*iter).rightid)+".");
    }
  }

  return ActionState::ptr(_state);
}

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

  // check whether bond already existed
  World& world = World::getInstance();
  for (BondDegrees_t::const_iterator iter = state->bonddegrees.begin();
      iter != state->bonddegrees.end(); ++iter) {
    atom * const firstatom = world.getAtom(AtomById((*iter).leftid));
    atom * const secondatom = world.getAtom(AtomById((*iter).rightid));
    ASSERT((firstatom != NULL) && (secondatom != NULL),
        "BondSetDegreeAction::performRedo() - at least one of the ids "
        +toString((*iter).leftid)+" or "+toString((*iter).rightid)+" is not present.");
    if (firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
      const bond::ptr bond = firstatom->getBond(secondatom);
      bond->setDegree(state->params.degree.get());
    } else {
      ELOG(2, "There is no bond in between "+toString((*iter).leftid)
          +" and "+toString((*iter).rightid)+".");
    }
  }

  return ActionState::ptr(_state);
}

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

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