/* * 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 . */ /* * SaveTemperatureAction.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 "Atom/AtomSet.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Verbose.hpp" #include "Dynamics/OutputTemperature.hpp" #include "molecule.hpp" #include "World.hpp" #include #include #include #include #include "Actions/MoleculeAction/SaveTemperatureAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "SaveTemperatureAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ Action::state_ptr MoleculeSaveTemperatureAction::performCall() { LOG(1, "Storing temperatures in " << params.temperaturefile.get() << "."); ofstream output; output.open(params.temperaturefile.get().string().c_str(), ios::trunc); AtomSetMixin > set(World::getInstance().getSelectedAtoms()); const size_t MDSteps = set.getMaxTrajectorySize(); OutputTemperature > writer(set); if (output.fail() || !writer((ofstream * const) &output, 0, MDSteps)) LOG(2, "File could not be written."); else LOG(2, "File stored."); output.close(); return Action::success; } Action::state_ptr MoleculeSaveTemperatureAction::performUndo(Action::state_ptr _state) { // MoleculeSaveTemperatureState *state = assert_cast(_state.get()); // string newName = state->mol->getName(); // state->mol->setName(state->lastName); return Action::failure; } Action::state_ptr MoleculeSaveTemperatureAction::performRedo(Action::state_ptr _state){ // Undo and redo have to do the same for this action return performUndo(_state); } bool MoleculeSaveTemperatureAction::canUndo() { return false; } bool MoleculeSaveTemperatureAction::shouldUndo() { return false; } /** =========== end of function ====================== */