/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 University of Bonn. All rights reserved. * Copyright (C) 2013 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 . */ /* * UpdateMoleculesAction.cpp * * Created on: May 9, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "Descriptors/AtomIdDescriptor.hpp" #include "Descriptors/MoleculeDescriptor.hpp" #include "Atom/atom.hpp" #include "Bond/bond.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Verbose.hpp" #include "Graph/BondGraph.hpp" #include "Graph/DepthFirstSearchAnalysis.hpp" #include "molecule.hpp" #include "World.hpp" #include #include typedef std::map< moleculeId_t, std::vector > MolAtomList; typedef std::map< atomId_t, atomId_t > AtomAtomList; #include "Actions/GraphAction/UpdateMoleculesAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "UpdateMoleculesAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr GraphUpdateMoleculesAction::performCall() { // first create stuff for undo state LOG(0, "STATUS: Creating undo state."); MolAtomList moleculelist; { vector allmolecules = const_cast(World::getInstance()). getAllMolecules(); for (vector::const_iterator moliter = allmolecules.begin(); moliter != allmolecules.end(); ++moliter) { std::vector atomlist; atomlist.resize((*moliter)->size()); for (molecule::const_iterator atomiter = (*moliter)->begin(); atomiter != (*moliter)->end(); ++atomiter) { atomlist.push_back((*atomiter)->getId()); } moleculelist.insert( std::pair< moleculeId_t, std::vector > ((*moliter)->getId(), atomlist)); } } GraphUpdateMoleculesState *UndoState = new GraphUpdateMoleculesState(moleculelist, params); // 0a. remove all present molecules LOG(0, "STATUS: Removing all present molecules."); vector allmolecules = World::getInstance().getAllMolecules(); for (vector::iterator MolRunner = allmolecules.begin(); MolRunner != allmolecules.end(); ++MolRunner) World::getInstance().destroyMolecule(*MolRunner); // 2. scan for connected subgraphs DepthFirstSearchAnalysis DFS; DFS(); DFS.UpdateMoleculeStructure(); const size_t numMolecules = const_cast(World::getInstance()).numMolecules(); if (numMolecules == 0) { //World::getInstance().destroyMolecule(mol); STATUS("There are no molecules."); return Action::failure; } LOG(1, "I scanned " << numMolecules << " molecules."); return ActionState::ptr(UndoState); } ActionState::ptr GraphUpdateMoleculesAction::performUndo(ActionState::ptr _state) { GraphUpdateMoleculesState *state = assert_cast(_state.get()); { // remove all present molecules vector allmolecules = World::getInstance().getAllMolecules(); for (vector::iterator MolRunner = allmolecules.begin(); MolRunner != allmolecules.end(); ++MolRunner) World::getInstance().destroyMolecule(*MolRunner); } { // construct the old state molecule *mol = NULL; for (MolAtomList::const_iterator iter = state->moleculelist.begin(); iter != state->moleculelist.end(); ++iter) { mol = World::getInstance().createMolecule(); if (mol->getId() != (*iter).first) World::getInstance().changeMoleculeId(mol->getId(), (*iter).first); for (std::vector::const_iterator atomiter = (*iter).second.begin(); atomiter != (*iter).second.end(); ++atomiter) { atom *Walker = World::getInstance().getAtom(AtomById(*atomiter)); mol->AddAtom(Walker); } } } return ActionState::ptr(_state); } ActionState::ptr GraphUpdateMoleculesAction::performRedo(ActionState::ptr _state){ return performCall(); } bool GraphUpdateMoleculesAction::canUndo() { return true; } bool GraphUpdateMoleculesAction::shouldUndo() { return true; } /** =========== end of function ====================== */