/* * 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 . */ /* * DepthFirstSearchAction.cpp * * Created on: May 9, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "Atom/atom.hpp" #include "CodePatterns/Log.hpp" #include "Fragmentation/HydrogenSaturation_enum.hpp" #include "Graph/CyclicStructureAnalysis.hpp" #include "Graph/DepthFirstSearchAnalysis.hpp" #include "Graph/ListOfLocalAtoms.hpp" #include "molecule.hpp" #include "MoleculeLeafClass.hpp" #include #include #include "Actions/GraphAction/DepthFirstSearchAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "DepthFirstSearchAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr GraphDepthFirstSearchAction::performCall() { LOG(1, "Depth-First-Search Analysis."); ListOfLocalAtoms_t ListOfAtoms; std::deque *LocalBackEdgeStack = NULL; DepthFirstSearchAnalysis DFS; DFS(); DFS.UpdateMoleculeStructure(); MoleculeLeafClass *Subgraphs = DFS.getMoleculeStructure(); if (Subgraphs != NULL) { int FragmentCounter = 0; while (Subgraphs->next != NULL) { Subgraphs = Subgraphs->next; ListOfAtoms.clear(); Subgraphs->Leaf->FillListOfLocalAtoms(ListOfAtoms, Subgraphs->Leaf->getAtomCount()); LocalBackEdgeStack = new std::deque; // no need to have it Subgraphs->Leaf->BondCount size DFS.PickLocalBackEdges(ListOfAtoms, LocalBackEdgeStack); CyclicStructureAnalysis CycleAnalysis(params.HowtoTreatHydrogen.get() ? ExcludeHydrogen : IncludeHydrogen); CycleAnalysis(LocalBackEdgeStack); delete(LocalBackEdgeStack); Subgraphs->Leaf = NULL; delete(Subgraphs->previous); FragmentCounter++; } Subgraphs->Leaf = NULL; delete(Subgraphs); } return Action::success; } ActionState::ptr GraphDepthFirstSearchAction::performUndo(ActionState::ptr _state) { return Action::success; } ActionState::ptr GraphDepthFirstSearchAction::performRedo(ActionState::ptr _state){ return Action::success; } bool GraphDepthFirstSearchAction::canUndo() { return true; } bool GraphDepthFirstSearchAction::shouldUndo() { return true; } /** =========== end of function ====================== */