/* * 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. */ /* * VerletIntegrationAction.cpp * * Created on: May 10, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Log.hpp" #include "molecule.hpp" #include "CodePatterns/Verbose.hpp" #include "World.hpp" #include #include #include using namespace std; #include "Actions/MoleculeAction/VerletIntegrationAction.hpp" // and construct the stuff #include "VerletIntegrationAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ Action::state_ptr MoleculeVerletIntegrationAction::performCall() { molecule *mol = NULL; // obtain information getParametersfromValueStorage(); for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) { mol = iter->second; DoLog(1) && (Log() << Verbose(1) << "Parsing forces file and Verlet integrating." << endl); // TODO: sollte besser stream nutzen, nicht filename direkt (es sei denn, ist prefix), besser fuer unit test char outputname[MAXSTRINGSIZE]; strcpy(outputname, params.forcesfile.string().c_str()); if (!mol->VerletForceIntegration(outputname, *(World::getInstance().getConfig()), 0)) DoLog(2) && (Log() << Verbose(2) << "File " << params.forcesfile << " not found." << endl); else DoLog(2) && (Log() << Verbose(2) << "File " << params.forcesfile << " found and parsed." << endl); } return Action::success; } Action::state_ptr MoleculeVerletIntegrationAction::performUndo(Action::state_ptr _state) { // MoleculeVerletIntegrationState *state = assert_cast(_state.get()); // string newName = state->mol->getName(); // state->mol->setName(state->lastName); return Action::failure; } Action::state_ptr MoleculeVerletIntegrationAction::performRedo(Action::state_ptr _state){ // Undo and redo have to do the same for this action return performUndo(_state); } bool MoleculeVerletIntegrationAction::canUndo() { return false; } bool MoleculeVerletIntegrationAction::shouldUndo() { return false; } /** =========== end of function ====================== */