/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2016 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 .
*/
/*
* ParseAtomFragmentsAction.cpp
*
* Created on: Mar 07, 2016
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
// include headers that implement a archive in simple text format
// and before MemDebug due to placement new
#include
#include
//#include "CodePatterns/MemDebug.hpp"
#include
#include "CodePatterns/Log.hpp"
#include "CodePatterns/toString.hpp"
#include "Fragmentation/Homology/AtomFragmentsMap.hpp"
#include "Fragmentation/KeySet.hpp"
#include "World.hpp"
#include "Actions/PotentialAction/ParseAtomFragmentsAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "ParseAtomFragmentsAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
void parseAtomFragmentsFromFile(
const boost::filesystem::path &atomfragments_file
)
{
AtomFragmentsMap &atomfragments_container = AtomFragmentsMap::getInstance();
if (boost::filesystem::exists(atomfragments_file)) {
std::ifstream returnstream(atomfragments_file.string().c_str());
if (returnstream.good()) {
boost::archive::text_iarchive ia(returnstream);
ia >> atomfragments_container;
} else {
ELOG(2, "Failed to parse from " << atomfragments_file.string() << ".");
}
returnstream.close();
// for debugging, list homologies
if (DoLog(3)) {
typedef AtomFragmentsMap::AtomFragmentsMap_t::const_iterator citer;
AtomFragmentsMap::AtomFragmentsMap_t atommap = atomfragments_container.getMap();
citer olditer = atommap.end();
for (citer iter = atommap.begin();
iter != atommap.end();
++iter) {
// if it's the same as the old one, skip it
if (olditer == iter)
continue;
else
olditer = iter;
LOG(3, "DEBUG: atom #" << iter->first << " with " << toString(iter->second));
}
}
} else {
LOG(2, "Could not open " << atomfragments_file.string()
<< ", creating empty container.");
}
}
ActionState::ptr PotentialParseAtomFragmentsAction::performCall()
{
// append all keysets to atomfragments file
if (!params.atomfragments_file.get().empty()) {
const boost::filesystem::path &atomfragments_file = params.atomfragments_file.get();
LOG(1, "INFO: Parsing AtomFragmentsGraphs from file " << atomfragments_file.string() << ".");
parseAtomFragmentsFromFile(atomfragments_file);
return Action::success;
} else {
STATUS("AtomFragments file name is empty.");
return Action::failure;
}
}
ActionState::ptr PotentialParseAtomFragmentsAction::performUndo(ActionState::ptr _state) {
STATUS("Undo of PotentialParseAtomFragmentsAction not implemented.");
return Action::failure;
}
ActionState::ptr PotentialParseAtomFragmentsAction::performRedo(ActionState::ptr _state){
STATUS("Redo of PotentialParseAtomFragmentsAction not implemented.");
return Action::failure;
}
bool PotentialParseAtomFragmentsAction::canUndo() {
return false;
}
bool PotentialParseAtomFragmentsAction::shouldUndo() {
return false;
}
/** =========== end of function ====================== */