/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /* * RotateToPrincipalAxisSystemAction.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 "CodePatterns/Verbose.hpp" #include "LinearAlgebra/Line.hpp" #include "LinearAlgebra/RealSpaceMatrix.hpp" #include "LinearAlgebra/Vector.hpp" #include "Element/element.hpp" #include "molecule.hpp" #include #include #include #include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "RotateToPrincipalAxisSystemAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performCall() { molecule *mol = NULL; for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) { mol = iter->second; LOG(0, "Converting to prinicipal axis system."); RealSpaceMatrix InertiaTensor = mol->getInertiaTensor(); mol->RotateToPrincipalAxisSystem(params.Axis); // summing anew for debugging (resulting matrix has to be diagonal!) InertiaTensor = mol->getInertiaTensor(); } return Action::success; } Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performUndo(Action::state_ptr _state) { // MoleculeRotateToPrincipalAxisSystemState *state = assert_cast(_state.get()); // string newName = state->mol->getName(); // state->mol->setName(state->lastName); return Action::failure; } Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performRedo(Action::state_ptr _state){ return Action::failure; } bool MoleculeRotateToPrincipalAxisSystemAction::canUndo() { return true; } bool MoleculeRotateToPrincipalAxisSystemAction::shouldUndo() { return true; } /** =========== end of function ====================== */