/* * 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. */ /* * LinearInterpolationofTrajectoriesAction.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 "Helpers/defs.hpp" #include "CodePatterns/Log.hpp" #include "molecule.hpp" #include "CodePatterns/Verbose.hpp" #include "World.hpp" #include #include #include using namespace std; #include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp" // and construct the stuff #include "LinearInterpolationofTrajectoriesAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ Action::state_ptr MoleculeLinearInterpolationofTrajectoriesAction::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) << "Linear interpolation between configuration " << params.start << " and " << params.end << "." << endl); if (params.IdMapping) DoLog(1) && (Log() << Verbose(1) << "Using Identity for the permutation map." << endl); if (!mol->LinearInterpolationBetweenConfiguration(params.start, params.end, params.filename.branch_path().string(), *(World::getInstance().getConfig()), params.IdMapping)) DoLog(2) && (Log() << Verbose(2) << "Could not store " << params.filename << " files." << endl); else DoLog(2) && (Log() << Verbose(2) << "Steps created and " << params.filename << " files stored." << endl); } return Action::success; } Action::state_ptr MoleculeLinearInterpolationofTrajectoriesAction::performUndo(Action::state_ptr _state) { // MoleculeLinearInterpolationofTrajectoriesState *state = assert_cast(_state.get()); // string newName = state->mol->getName(); // state->mol->setName(state->lastName); return Action::failure; } Action::state_ptr MoleculeLinearInterpolationofTrajectoriesAction::performRedo(Action::state_ptr _state){ // Undo and redo have to do the same for this action return performUndo(_state); } bool MoleculeLinearInterpolationofTrajectoriesAction::canUndo() { return false; } bool MoleculeLinearInterpolationofTrajectoriesAction::shouldUndo() { return false; } /** =========== end of function ====================== */