/* * 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 . */ /* * FillWithMoleculeAction.cpp * * Created on: May 10, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "Atom/atom.hpp" #include "CodePatterns/Verbose.hpp" #include "Descriptors/MoleculeIdDescriptor.hpp" #include "Descriptors/MoleculeOrderDescriptor.hpp" #include "Graph/BondGraph.hpp" #include "molecule.hpp" #include "MoleculeListClass.hpp" #include "Parser/FormatParserInterface.hpp" #include "Parser/FormatParserStorage.hpp" #include "Tesselation/boundary.hpp" #include "World.hpp" #include #include #include "Actions/MoleculeAction/FillWithMoleculeAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "FillWithMoleculeAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr MoleculeFillWithMoleculeAction::performCall() { LOG(1, "INFO: Filling Box with water molecules, " << " minimum distance to molecules" << params.boundary.get() << ", random atom displacement " << params.RandAtomDisplacement.get() << ", random molecule displacement " << params.RandMoleculeDisplacement.get() << ", distances between fillers (" << params.distances.get()[0] << "," << params.distances.get()[1] << "," << params.distances.get()[2] << "), MinDistance " << params.MaxDistance.get() << ", DoRotate " << params.DoRotate.get() << "."); // construct water molecule std::vector presentmolecules = World::getInstance().getAllMolecules(); // LOG(0, presentmolecules.size() << " molecules initially are present."); std::string FilenameSuffix = params.fillername.get().string().substr(params.fillername.get().string().find_last_of('.')+1, params.fillername.get().string().length()); ifstream input; LOG(0, "STATUS: Loading filler molecule " << params.fillername.get().string().c_str() << " of suffix " << FilenameSuffix << "."); input.open(params.fillername.get().string().c_str()); FormatParserStorage::getInstance().load(input, FilenameSuffix); input.close(); // search the filler molecule that has been just parsed molecule *filler = World::getInstance().getMolecule(MoleculeByOrder(-1)); // get last molecule ASSERT(filler != NULL, "MoleculeFillWithMoleculeAction::performCall() - no last molecule found, nothing parsed?."); filler->SetNameFromFilename(params.fillername.get().string().c_str()); World::AtomComposite Set = filler->getAtomSet(); LOG(1, "INFO: The filler molecules has " << Set.size() << " atoms."); World::getInstance().getBondGraph()->CreateAdjacency(Set); // TODO: Remove the erasure of molecule when saving does not depend on them anymore. World::getInstance().getMolecules()->erase(filler); // remove it, Parser adds it automatically // call routine double distance[NDIM]; for (int i=0;ibegin(); !filler->empty(); iter = filler->begin()) { atom *Walker = *iter; World::getInstance().destroyAtom(Walker); } World::getInstance().destroyMolecule(filler); // generate list of newly created molecules // (we can in general remove more quickly from a list than a vector) std::vector fillermolecules = World::getInstance().getAllMolecules(); // LOG(0, fillermolecules.size() << " molecules are present."); std::list fillermolecules_list; std::copy( fillermolecules.begin(), fillermolecules.end(), std::back_inserter( fillermolecules_list )); // LOG(0, fillermolecules_list.size() << " molecules have been copied."); for (std::vector::const_iterator iter = presentmolecules.begin(); iter != presentmolecules.end(); ++iter) { fillermolecules_list.remove(*iter); } // LOG(0, fillermolecules_list.size() << " molecules left after removal."); fillermolecules.clear(); std::copy(fillermolecules_list.begin(), fillermolecules_list.end(), std::back_inserter( fillermolecules )); // LOG(0, fillermolecules.size() << " molecules have been inserted."); return ActionState::ptr(new MoleculeFillWithMoleculeState(fillermolecules,params)); } ActionState::ptr MoleculeFillWithMoleculeAction::performUndo(ActionState::ptr _state) { MoleculeFillWithMoleculeState *state = assert_cast(_state.get()); MoleculeListClass *MolList = World::getInstance().getMolecules(); BOOST_FOREACH(molecule *_mol, state->fillermolecules) { MolList->erase(_mol); if ((_mol != NULL) && (!(World::getInstance().getAllMolecules(MoleculeById(_mol->getId()))).empty())) { for(molecule::iterator iter = _mol->begin(); !_mol->empty(); iter = _mol->begin()) { atom *Walker = *iter; World::getInstance().destroyAtom(Walker); } World::getInstance().destroyMolecule(_mol); } } // as molecules and atoms from state are removed, we have to create a new one std::vector fillermolecules; return ActionState::ptr(new MoleculeFillWithMoleculeState(fillermolecules,state->params)); } ActionState::ptr MoleculeFillWithMoleculeAction::performRedo(ActionState::ptr _state){ //MoleculeFillWithMoleculeState *state = assert_cast(_state.get()); STATUS("Redo of MoleculeFillWithMoleculeAction not implemented."); return Action::failure; //return ActionState::ptr(_state); } bool MoleculeFillWithMoleculeAction::canUndo() { return true; } bool MoleculeFillWithMoleculeAction::shouldUndo() { return true; } /** =========== end of function ====================== */