/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 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 . */ /* * StretchBondAction.cpp * * Created on: Sep 26, 2012 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif //#include "CodePatterns/MemDebug.hpp" #include "Actions/MoleculeAction/StretchBondAction.hpp" #include #include "CodePatterns/Log.hpp" #include "CodePatterns/Verbose.hpp" #include "LinearAlgebra/Plane.hpp" #include "Atom/atom.hpp" #include "Bond/bond.hpp" #include "Bond/StretchBond.hpp" #include "Graph/BoostGraphHelpers.hpp" #include "World.hpp" using namespace MoleCuilder; // and construct the stuff #include "StretchBondAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr MoleculeStretchBondAction::performCall() { const std::vector< atom *> atoms = World::getInstance().getSelectedAtoms(); StretchBondUtil stretcher(atoms); const double bonddistance = params.bonddistance.get(); bool status = stretcher(bonddistance); if (status) { MoleculeStretchBondState *UndoState = new MoleculeStretchBondState( stretcher.getShift(), stretcher.getBondSides(), &stretcher.getMolecule(), params); return ActionState::ptr(UndoState); } else { STATUS("Failed, exactly two atoms must be selected."); return Action::failure; } } ActionState::ptr MoleculeStretchBondAction::performUndo(ActionState::ptr _state) { MoleculeStretchBondState *state = assert_cast(_state.get()); // use given plane to undo Box &domain = World::getInstance().getDomain(); for (size_t i=0;i<2;++i) { for (BoostGraphHelpers::Nodeset_t::const_iterator iter = state->bondside_sets[i].begin(); iter != state->bondside_sets[i].end(); ++iter) { atom &walker = *World::getInstance().getAtom(AtomById(*iter)); const Vector &position = walker.getPosition(); walker.setPosition( domain.enforceBoundaryConditions(position-state->Shift[i]) ); } } return ActionState::ptr(_state); } ActionState::ptr MoleculeStretchBondAction::performRedo(ActionState::ptr _state){ MoleculeStretchBondState *state = assert_cast(_state.get()); Box &domain = World::getInstance().getDomain(); for (size_t i=0;i<2;++i) { for (BoostGraphHelpers::Nodeset_t::const_iterator iter = state->bondside_sets[i].begin(); iter != state->bondside_sets[i].end(); ++iter) { atom &walker = *World::getInstance().getAtom(AtomById(*iter)); const Vector &position = walker.getPosition(); walker.setPosition( domain.enforceBoundaryConditions(position+state->Shift[i]) ); } } return ActionState::ptr(_state); } bool MoleculeStretchBondAction::canUndo() { return true; } bool MoleculeStretchBondAction::shouldUndo() { return true; } /** =========== end of function ====================== */