/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 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 . */ /* * FillRegularGridAction.cpp * * Created on: Jan 12, 2012 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif //#include "CodePatterns/MemDebug.hpp" #include "Actions/UndoRedoHelpers.hpp" #include "Atom/atom.hpp" #include "Atom/AtomicInfo.hpp" #include "Atom/CopyAtoms/CopyAtoms_withBonds.hpp" #include "Bond/BondInfo.hpp" #include "CodePatterns/Log.hpp" #include "Descriptors/MoleculeOrderDescriptor.hpp" #include "Filling/Cluster.hpp" #include "Filling/Filler.hpp" #include "Filling/Preparators/BoxFillerPreparator.hpp" #include "molecule.hpp" #include "Parser/FormatParserInterface.hpp" #include "Parser/FormatParserStorage.hpp" #include "World.hpp" #include #include #include #include #include "Actions/FillAction/FillRegularGridAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "FillRegularGridAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr FillRegularGridAction::performCall() { // get the filler molecule std::vector movedatoms; const std::vector< molecule *> molecules = World::getInstance().getSelectedMolecules(); if (molecules.size() != 1) { STATUS("No exactly one molecule selected, aborting,"); return Action::failure; } molecule *filler = *(molecules.begin()); for(molecule::const_iterator iter = const_cast(filler)->begin(); iter != const_cast(filler)->end(); ++iter) movedatoms.push_back( AtomicInfo(*(*iter)) ); LOG(1, "INFO: Chosen molecule has " << filler->size() << " atoms."); // center filler's tip at origin filler->CenterEdge(); // prepare the filler preparator BoxFillerPreparator filler_preparator(filler); if (params.SphereRadius.get() != 0.) { if (World::getInstance().beginAtomSelection() == World::getInstance().endAtomSelection()) { STATUS("You have given a sphere radius "+toString(params.SphereRadius.get()) +" != 0, but have not select any atoms."); return Action::failure; } std::vector atoms(World::getInstance().getSelectedAtoms()); filler_preparator.addSurfacePredicate( params.SphereRadius.get(), atoms, params.mindistance.get()); } filler_preparator.addVoidPredicate(params.mindistance.get()); filler_preparator.addRandomInserter( params.RandAtomDisplacement.get(), params.RandMoleculeDisplacement.get(), params.DoRotate.get()); filler_preparator.addCubeMesh( params.counts.get(), params.offset.get(), World::getInstance().getDomain().getM()); if (!filler_preparator()) { STATUS("Filler was not fully constructed."); return Action::failure; } // use filler bool successflag = false; FillRegularGridState *UndoState = NULL; { // fill Filler *fillerFunction = filler_preparator.obtainFiller(); // TODO: When molecule::getBoundingSphere() does not use a sphere anymore, // we need to check whether we rotate the molecule randomly. For this to // work we need a sphere! const Shape s = filler->getBoundingSphere(params.RandAtomDisplacement.get()); ClusterInterface::Cluster_impl cluster( new Cluster(filler->getAtomIds(), s) ); CopyAtoms_withBonds copyMethod; Filler::ClusterVector_t ClonedClusters; successflag = (*fillerFunction)(copyMethod, cluster, ClonedClusters); delete fillerFunction; // append each cluster's atoms to clonedatoms (however not selected ones) std::vector clonedatoms; std::vector clonedatominfos; for (Filler::ClusterVector_t::const_iterator iter = ClonedClusters.begin(); iter != ClonedClusters.end(); ++iter) { const AtomIdSet &atoms = (*iter)->getAtomIds(); clonedatoms.reserve(clonedatoms.size()+atoms.size()); for (AtomIdSet::const_iterator atomiter = atoms.begin(); atomiter != atoms.end(); ++atomiter) if (!filler->containsAtom(*atomiter)) { clonedatoms.push_back( *atomiter ); clonedatominfos.push_back( AtomicInfo(*(*atomiter)) ); } } std::vector< BondInfo > clonedbonds; StoreBondInformationFromAtoms(clonedatoms, clonedbonds); LOG(2, "DEBUG: There are " << clonedatominfos.size() << " newly created atoms."); if (!successflag) { STATUS("Insertion failed, removing inserted clusters, translating original one back"); RemoveAtomsFromAtomicInfo(clonedatominfos); clonedatoms.clear(); SetAtomsFromAtomicInfo(movedatoms); } else { std::vector MovedToVector(filler->size(), zeroVec); std::transform(filler->begin(), filler->end(), MovedToVector.begin(), boost::bind(&AtomInfo::getPosition, _1) ); UndoState = new FillRegularGridState(clonedatominfos,clonedbonds,movedatoms,MovedToVector,params); } } if (successflag) return ActionState::ptr(UndoState); else { return Action::failure; } } ActionState::ptr FillRegularGridAction::performUndo(ActionState::ptr _state) { FillRegularGridState *state = assert_cast(_state.get()); // remove all created atoms RemoveAtomsFromAtomicInfo(state->clonedatoms); // add the original cluster SetAtomsFromAtomicInfo(state->movedatoms); return ActionState::ptr(_state); } ActionState::ptr FillRegularGridAction::performRedo(ActionState::ptr _state){ FillRegularGridState *state = assert_cast(_state.get()); // place filler cluster again at new spot ResetAtomPosition(state->movedatoms, state->MovedToVector); // re-create all clusters bool statusflag = AddAtomsFromAtomicInfo(state->clonedatoms); // re-create the bonds if (statusflag) AddBondsFromBondInfo(state->clonedbonds); if (statusflag) return ActionState::ptr(_state); else { STATUS("Failed re-adding filled in atoms."); return Action::failure; } } bool FillRegularGridAction::canUndo() { return true; } bool FillRegularGridAction::shouldUndo() { return true; } /** =========== end of function ====================== */