/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /* * CenterInBoxAction.cpp * * Created on: May 8, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif // include headers that implement a archive in simple text format #include #include #include "boost/serialization/vector.hpp" #include "CodePatterns/MemDebug.hpp" #include #include "Box.hpp" #include "CodePatterns/Log.hpp" #include "LinearAlgebra/MatrixContent.hpp" #include "LinearAlgebra/RealSpaceMatrix.hpp" #include "molecule.hpp" #include "World.hpp" #include #include #include #include "Actions/WorldAction/CenterInBoxAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "CenterInBoxAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ Action::state_ptr WorldCenterInBoxAction::performCall() { // create undo state std::stringstream undostream; boost::archive::text_oarchive oa(undostream); const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM(); oa << matrix; std::vector< boost::shared_ptr > OldPositions; std::vector AllMolecules = World::getInstance().getAllMolecules(); for (std::vector::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) { for(molecule::const_iterator AtomRunner = (*MolRunner)->begin(); AtomRunner != (*MolRunner)->end(); ++AtomRunner) { OldPositions.push_back( boost::shared_ptr(new Vector( (*AtomRunner)->getPosition() )) ); } } // set new domain World::getInstance().setDomain(params.cell_size.getM()); // center atoms for (std::vector::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) { (*MolRunner)->CenterInBox(); } // give final box size LOG(0, "Box domain is now " << World::getInstance().getDomain().getM()); // create undo state WorldCenterInBoxState *UndoState = new WorldCenterInBoxState( undostream.str(), OldPositions, params ); return Action::state_ptr(UndoState); } Action::state_ptr WorldCenterInBoxAction::performUndo(Action::state_ptr _state) { WorldCenterInBoxState *state = assert_cast(_state.get()); // restore domain RealSpaceMatrix matrix; std::stringstream undostream(state->undostring); boost::archive::text_iarchive ia(undostream); ia >> matrix; World::getInstance().setDomain(matrix); // place atoms on old positions std::vector< boost::shared_ptr >::const_iterator OldPositionsIter = state->OldPositions.begin(); std::vector AllMolecules = World::getInstance().getAllMolecules(); for (std::vector::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) { for(molecule::iterator AtomRunner = (*MolRunner)->begin(); AtomRunner != (*MolRunner)->end(); ++AtomRunner) { ASSERT(OldPositionsIter != state->OldPositions.end(), "WorldBoundInBoxAction::performUndo() - too few positions stored in UndoState."); (*AtomRunner)->setPosition(**(OldPositionsIter++)); } } // give final box size LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM()); return Action::state_ptr(_state); } Action::state_ptr WorldCenterInBoxAction::performRedo(Action::state_ptr _state){ WorldCenterInBoxState *state = assert_cast(_state.get()); // set new domain World::getInstance().setDomain(state->params.cell_size.getM()); // center atoms std::vector AllMolecules = World::getInstance().getAllMolecules(); for (std::vector::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) { (*MolRunner)->CenterInBox(); } // give final box size LOG(0, "Box domain is again " << World::getInstance().getDomain().getM()); return Action::state_ptr(_state); } bool WorldCenterInBoxAction::canUndo() { return true; } bool WorldCenterInBoxAction::shouldUndo() { return true; } /** =========== end of function ====================== */