source: src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp@ b94e74

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010-2012 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/>.
 */

/*
 * RotateToPrincipalAxisSystemAction.cpp
 *
 *  Created on: May 10, 2010
 *      Author: heber
 */

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

//#include "CodePatterns/MemDebug.hpp"

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

#include "Actions/UndoRedoHelpers.hpp"
#include "Atom/AtomicInfo.hpp"
#include "LinearAlgebra/Line.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "Element/element.hpp"
#include "molecule.hpp"

#include <iostream>
#include <fstream>
#include <string>

#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"

using namespace MoleCuilder;

// and construct the stuff
#include "RotateToPrincipalAxisSystemAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr MoleculeRotateToPrincipalAxisSystemAction::performCall() {
  molecule *mol = NULL;

  std::vector<AtomicInfo> UndoInfo;
  for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
    mol = iter->second;
    LOG(0, "Converting to prinicipal axis system.");

    // gather undo information: store position of all atoms of molecule
    UndoInfo.reserve(UndoInfo.size()+mol->size());
    {
      for (molecule::const_iterator iter = const_cast<molecule const *>(mol)->begin();
          iter != const_cast<molecule const *>(mol)->end();
          ++iter) {
        const atom * const Walker = *iter;
        UndoInfo.push_back(AtomicInfo(*Walker));
      }
    }

    // rotate
//    RealSpaceMatrix InertiaTensor = mol->getInertiaTensor();
    mol->RotateToPrincipalAxisSystem(params.Axis.get());

    // summing anew for debugging (resulting matrix has to be diagonal!)
    RealSpaceMatrix InertiaTensor = mol->getInertiaTensor();
  }

  MoleculeRotateToPrincipalAxisSystemState *UndoState =
      new MoleculeRotateToPrincipalAxisSystemState(UndoInfo, params);
  return ActionState::ptr(UndoState);
}

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

  // set stored old state
  SetAtomsFromAtomicInfo(state->undoinfo);

  return ActionState::ptr(_state);
}

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

  for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection();
      iter != World::getInstance().endMoleculeSelection(); ++iter) {
    molecule * const mol = iter->second;
    mol->RotateToPrincipalAxisSystem(state->params.Axis.get());
  }

  return ActionState::ptr(_state);
}

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

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