| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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| 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 21 | */
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| 22 |
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| 23 | /*
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| 24 | * DepthFirstSearchAction.cpp
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| 25 | *
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| 26 | * Created on: May 9, 2010
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | //#include "CodePatterns/MemDebug.hpp"
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| 36 |
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| 37 | #include "Atom/atom.hpp"
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| 38 | #include "CodePatterns/Log.hpp"
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| 39 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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| 40 | #include "Graph/CyclicStructureAnalysis.hpp"
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| 41 | #include "Graph/DepthFirstSearchAnalysis.hpp"
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| 42 | #include "Graph/ListOfLocalAtoms.hpp"
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| 43 | #include "molecule.hpp"
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| 44 | #include "MoleculeLeafClass.hpp"
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| 45 |
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| 46 | #include <iostream>
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| 47 | #include <string>
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| 48 |
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| 49 | #include "Actions/GraphAction/DepthFirstSearchAction.hpp"
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| 50 |
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| 51 | using namespace MoleCuilder;
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| 52 |
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| 53 | // and construct the stuff
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| 54 | #include "DepthFirstSearchAction.def"
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| 55 | #include "Action_impl_pre.hpp"
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| 56 | /** =========== define the function ====================== */
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| 57 | ActionState::ptr GraphDepthFirstSearchAction::performCall() {
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| 58 | LOG(1, "Depth-First-Search Analysis.");
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| 59 | ListOfLocalAtoms_t ListOfAtoms;
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| 60 | std::deque<bond::ptr > *LocalBackEdgeStack = NULL;
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| 61 | DepthFirstSearchAnalysis DFS;
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| 62 | DFS();
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| 63 | DFS.UpdateMoleculeStructure();
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| 64 | MoleculeLeafClass *Subgraphs = DFS.getMoleculeStructure();
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| 65 | if (Subgraphs != NULL) {
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| 66 | int FragmentCounter = 0;
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| 67 | while (Subgraphs->next != NULL) {
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| 68 | Subgraphs = Subgraphs->next;
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| 69 | ListOfAtoms.clear();
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| 70 | Subgraphs->Leaf->FillListOfLocalAtoms(ListOfAtoms, Subgraphs->Leaf->getAtomCount());
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| 71 | LocalBackEdgeStack = new std::deque<bond::ptr >; // no need to have it Subgraphs->Leaf->BondCount size
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| 72 | DFS.PickLocalBackEdges(ListOfAtoms, LocalBackEdgeStack);
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| 73 | CyclicStructureAnalysis CycleAnalysis(params.HowtoTreatHydrogen.get() ? ExcludeHydrogen : IncludeHydrogen);
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| 74 | CycleAnalysis(LocalBackEdgeStack);
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| 75 | delete(LocalBackEdgeStack);
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| 76 | Subgraphs->Leaf = NULL;
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| 77 | delete(Subgraphs->previous);
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| 78 | FragmentCounter++;
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| 79 | }
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| 80 | Subgraphs->Leaf = NULL;
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| 81 | delete(Subgraphs);
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| 82 | }
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| 83 | return Action::success;
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| 84 | }
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| 85 |
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| 86 | ActionState::ptr GraphDepthFirstSearchAction::performUndo(ActionState::ptr _state) {
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| 87 | return Action::success;
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| 88 | }
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| 89 |
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| 90 | ActionState::ptr GraphDepthFirstSearchAction::performRedo(ActionState::ptr _state){
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| 91 | return Action::success;
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| 92 | }
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| 93 |
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| 94 | bool GraphDepthFirstSearchAction::canUndo() {
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| 95 | return true;
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| 96 | }
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| 97 |
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| 98 | bool GraphDepthFirstSearchAction::shouldUndo() {
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| 99 | return true;
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| 100 | }
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| 101 | /** =========== end of function ====================== */
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