/*
* 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 .
*/
/*
* FillWithMoleculeAction.cpp
*
* Created on: May 10, 2010
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "Atom/atom.hpp"
#include "CodePatterns/Verbose.hpp"
#include "Descriptors/MoleculeIdDescriptor.hpp"
#include "Descriptors/MoleculeOrderDescriptor.hpp"
#include "Graph/BondGraph.hpp"
#include "molecule.hpp"
#include "MoleculeListClass.hpp"
#include "Parser/FormatParserInterface.hpp"
#include "Parser/FormatParserStorage.hpp"
#include "Tesselation/boundary.hpp"
#include "World.hpp"
#include
#include
#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "FillWithMoleculeAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr MoleculeFillWithMoleculeAction::performCall() {
LOG(1, "INFO: Filling Box with water molecules, "
<< " minimum distance to molecules" << params.boundary.get()
<< ", random atom displacement " << params.RandAtomDisplacement.get()
<< ", random molecule displacement " << params.RandMoleculeDisplacement.get()
<< ", distances between fillers (" << params.distances.get()[0] << "," << params.distances.get()[1] << "," << params.distances.get()[2]
<< "), MinDistance " << params.MaxDistance.get()
<< ", DoRotate " << params.DoRotate.get() << ".");
// construct water molecule
std::vector presentmolecules = World::getInstance().getAllMolecules();
// LOG(0, presentmolecules.size() << " molecules initially are present.");
std::string FilenameSuffix = params.fillername.get().string().substr(params.fillername.get().string().find_last_of('.')+1, params.fillername.get().string().length());
ifstream input;
LOG(0, "STATUS: Loading filler molecule " << params.fillername.get().string().c_str()
<< " of suffix " << FilenameSuffix << ".");
input.open(params.fillername.get().string().c_str());
FormatParserStorage::getInstance().load(input, FilenameSuffix);
input.close();
// search the filler molecule that has been just parsed
molecule *filler = World::getInstance().getMolecule(MoleculeByOrder(-1)); // get last molecule
ASSERT(filler != NULL,
"MoleculeFillWithMoleculeAction::performCall() - no last molecule found, nothing parsed?.");
filler->SetNameFromFilename(params.fillername.get().string().c_str());
World::AtomComposite Set = filler->getAtomSet();
LOG(1, "INFO: The filler molecules has " << Set.size() << " atoms.");
World::getInstance().getBondGraph()->CreateAdjacency(Set);
// TODO: Remove the erasure of molecule when saving does not depend on them anymore.
World::getInstance().getMolecules()->erase(filler); // remove it, Parser adds it automatically
// call routine
double distance[NDIM];
for (int i=0;ibegin(); !filler->empty(); iter = filler->begin()) {
atom *Walker = *iter;
World::getInstance().destroyAtom(Walker);
}
World::getInstance().destroyMolecule(filler);
// generate list of newly created molecules
// (we can in general remove more quickly from a list than a vector)
std::vector fillermolecules = World::getInstance().getAllMolecules();
// LOG(0, fillermolecules.size() << " molecules are present.");
std::list fillermolecules_list;
std::copy( fillermolecules.begin(), fillermolecules.end(), std::back_inserter( fillermolecules_list ));
// LOG(0, fillermolecules_list.size() << " molecules have been copied.");
for (std::vector::const_iterator iter = presentmolecules.begin();
iter != presentmolecules.end();
++iter) {
fillermolecules_list.remove(*iter);
}
// LOG(0, fillermolecules_list.size() << " molecules left after removal.");
fillermolecules.clear();
std::copy(fillermolecules_list.begin(), fillermolecules_list.end(), std::back_inserter( fillermolecules ));
// LOG(0, fillermolecules.size() << " molecules have been inserted.");
return ActionState::ptr(new MoleculeFillWithMoleculeState(fillermolecules,params));
}
ActionState::ptr MoleculeFillWithMoleculeAction::performUndo(ActionState::ptr _state) {
MoleculeFillWithMoleculeState *state = assert_cast(_state.get());
MoleculeListClass *MolList = World::getInstance().getMolecules();
BOOST_FOREACH(molecule *_mol, state->fillermolecules) {
MolList->erase(_mol);
if ((_mol != NULL) && (!(World::getInstance().getAllMolecules(MoleculeById(_mol->getId()))).empty())) {
for(molecule::iterator iter = _mol->begin();
!_mol->empty();
iter = _mol->begin()) {
atom *Walker = *iter;
World::getInstance().destroyAtom(Walker);
}
World::getInstance().destroyMolecule(_mol);
}
}
// as molecules and atoms from state are removed, we have to create a new one
std::vector fillermolecules;
return ActionState::ptr(new MoleculeFillWithMoleculeState(fillermolecules,state->params));
}
ActionState::ptr MoleculeFillWithMoleculeAction::performRedo(ActionState::ptr _state){
//MoleculeFillWithMoleculeState *state = assert_cast(_state.get());
STATUS("Redo of MoleculeFillWithMoleculeAction not implemented.");
return Action::failure;
//return ActionState::ptr(_state);
}
bool MoleculeFillWithMoleculeAction::canUndo() {
return true;
}
bool MoleculeFillWithMoleculeAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */