/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2015 Frederik Heber. 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 . */ /* * SaturateAction.cpp * * Created on: Jan 26, 2015 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Log.hpp" #include "Actions/AtomAction/SaturateAction.hpp" #include "Actions/UndoRedoHelpers.hpp" #include "Atom/atom.hpp" #include "Atom/AtomicInfo.hpp" #include "Element/element.hpp" #include "Element/periodentafel.hpp" #include "Fragmentation/Exporters/SphericalPointDistribution.hpp" #include "molecule.hpp" #include "World.hpp" #include "WorldTime.hpp" using namespace MoleCuilder; // and construct the stuff #include "SaturateAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr AtomSaturateAction::performCall() { // get hydrogen element const element * const hydrogen = World::getInstance().getPeriode()->FindElement(1); // go through each atom std::vector addedHydrogens; World &world = World::getInstance(); for (World::AtomSelectionIterator iter = world.beginAtomSelection(); iter != world.endAtomSelection(); ++iter) { atom * const _atom = iter->second; // if atom is attached to molecule, add hydrogens there, too molecule * mol = NULL; if (_atom->getMolecule() == NULL) { mol = World::getInstance().createMolecule(); mol->AddAtom(_atom); } else { mol = World::getInstance().getMolecule(MoleculeById(_atom->getMolecule()->getId())); } ASSERT( mol != NULL, "ChangeElementAction::performCall() - mol is still NULL." ); // add the hydrogens const Vector AtomsPosition = _atom->getPosition(); double typical_distance = _atom->getType()->getHBondDistance(1); if (typical_distance == -1.) typical_distance = 1.; SphericalPointDistribution PointSphere(typical_distance); PointSphere.initSelf(_atom->getType()->getNoValenceOrbitals()); for (SphericalPointDistribution::Polygon_t::const_iterator iter = PointSphere.points.begin(); iter != PointSphere.points.end(); ++iter) { // for every Vector add a point relative to atom's position atom * hydrogenAtom = World::getInstance().createAtom(); hydrogenAtom->setType(hydrogen); hydrogenAtom->setPosition(AtomsPosition + *iter); mol->AddAtom(hydrogenAtom); // add bond _atom->addBond(WorldTime::getTime(), hydrogenAtom); // mark down for undo state addedHydrogens.push_back(AtomicInfo(*(hydrogenAtom))); } } return ActionState::ptr(new AtomSaturateState(addedHydrogens, params)); } ActionState::ptr AtomSaturateAction::performUndo(ActionState::ptr _state) { AtomSaturateState *state = assert_cast(_state.get()); // remove all added hydrogen atoms RemoveAtomsFromAtomicInfo(state->addedHydrogens); return ActionState::ptr(_state); } ActionState::ptr AtomSaturateAction::performRedo(ActionState::ptr _state){ AtomSaturateState *state = assert_cast(_state.get()); // re-add all added hydrogen atoms AddAtomsFromAtomicInfo(state->addedHydrogens); return ActionState::ptr(_state); } bool AtomSaturateAction::canUndo() { return true; } bool AtomSaturateAction::shouldUndo() { return true; } /** =========== end of function ====================== */