/*
* 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 ====================== */