/* * 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 . */ /* * ParseAtomFragmentsAction.cpp * * Created on: Mar 07, 2016 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif // include headers that implement a archive in simple text format // and before MemDebug due to placement new #include #include //#include "CodePatterns/MemDebug.hpp" #include #include "CodePatterns/Log.hpp" #include "CodePatterns/toString.hpp" #include "Fragmentation/Homology/AtomFragmentsMap.hpp" #include "Fragmentation/KeySet.hpp" #include "World.hpp" #include "Actions/PotentialAction/ParseAtomFragmentsAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "ParseAtomFragmentsAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ void parseAtomFragmentsFromFile( const boost::filesystem::path &atomfragments_file ) { AtomFragmentsMap &atomfragments_container = AtomFragmentsMap::getInstance(); if (boost::filesystem::exists(atomfragments_file)) { std::ifstream returnstream(atomfragments_file.string().c_str()); if (returnstream.good()) { boost::archive::text_iarchive ia(returnstream); ia >> atomfragments_container; } else { ELOG(2, "Failed to parse from " << atomfragments_file.string() << "."); } returnstream.close(); // for debugging, list homologies if (DoLog(3)) { typedef AtomFragmentsMap::AtomFragmentsMap_t::const_iterator citer; AtomFragmentsMap::AtomFragmentsMap_t atommap = atomfragments_container.getMap(); citer olditer = atommap.end(); for (citer iter = atommap.begin(); iter != atommap.end(); ++iter) { // if it's the same as the old one, skip it if (olditer == iter) continue; else olditer = iter; LOG(3, "DEBUG: atom #" << iter->first << " with " << toString(iter->second)); } } } else { LOG(2, "Could not open " << atomfragments_file.string() << ", creating empty container."); } } ActionState::ptr PotentialParseAtomFragmentsAction::performCall() { // append all keysets to atomfragments file if (!params.atomfragments_file.get().empty()) { const boost::filesystem::path &atomfragments_file = params.atomfragments_file.get(); LOG(1, "INFO: Parsing AtomFragmentsGraphs from file " << atomfragments_file.string() << "."); parseAtomFragmentsFromFile(atomfragments_file); return Action::success; } else { STATUS("AtomFragments file name is empty."); return Action::failure; } } ActionState::ptr PotentialParseAtomFragmentsAction::performUndo(ActionState::ptr _state) { STATUS("Undo of PotentialParseAtomFragmentsAction not implemented."); return Action::failure; } ActionState::ptr PotentialParseAtomFragmentsAction::performRedo(ActionState::ptr _state){ STATUS("Redo of PotentialParseAtomFragmentsAction not implemented."); return Action::failure; } bool PotentialParseAtomFragmentsAction::canUndo() { return false; } bool PotentialParseAtomFragmentsAction::shouldUndo() { return false; } /** =========== end of function ====================== */