/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /* * SaveTemperatureAction.cpp * * Created on: May 10, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "atom.hpp" #include "AtomSet.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Verbose.hpp" #include "Dynamics/OutputTemperature.hpp" #include "molecule.hpp" #include "World.hpp" #include #include #include #include using namespace std; #include "Actions/MoleculeAction/SaveTemperatureAction.hpp" // and construct the stuff #include "SaveTemperatureAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ Action::state_ptr MoleculeSaveTemperatureAction::performCall() { // obtain information getParametersfromValueStorage(); DoLog(1) && (Log() << Verbose(1) << "Storing temperatures in " << params.temperaturefile << "." << endl); ofstream output; output.open(params.temperaturefile.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)) DoLog(2) && (Log() << Verbose(2) << "File could not be written." << endl); else DoLog(2) && (Log() << Verbose(2) << "File stored." << endl); 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 ====================== */