/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2013 University of Bonn. All rights reserved.
* Copyright (C) 2013 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 .
*/
/*
* FragmentationResultContainer.cpp
*
* Created on: Mar 8, 2013
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "FragmentationResultContainer.hpp"
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Singleton_impl.hpp"
#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
void FragmentationResultContainer::addFullResults(
const KeySetsContainer &_keysets,
const KeySetsContainer &_forcekeysets,
const shortrangedata_t &_shortrangedata,
const longrangedata_t &_longrangedata
)
{
OBSERVE;
ASSERT( ResultsType == BothRanges,
"FragmentationResultContainer::addFullResults() - mixing full and short range is not in the cards.");
ASSERT( _keysets.KeySets.size() == _forcekeysets.KeySets.size(),
"FragmentationResultContainer::addFullResults() - keysets ("
+toString(_keysets.KeySets.size())+") and forcekeysets ("+toString(_forcekeysets.KeySets.size())
+") differ in size.");
ASSERT( _keysets.KeySets.size() == _shortrangedata.size(),
"FragmentationResultContainer::addFullResults() - keysets ("
+toString(_keysets.KeySets.size())+") and shortrangedata ("+toString(_shortrangedata.size())
+") differ in size.");
// there are more results for longrangedata!
// ASSERT( _keysets.KeySets.size() == _longrangedata.size(),
// "FragmentationResultContainer::addFullResults() - keysets ("
// +toString(_keysets.KeySets.size())+") and longrangedata ("+toString(_longrangedata.size())
// +") differ in size.");
keysets.insert(_keysets);
forcekeysets.insert(_forcekeysets);
shortrangedata.insert(_shortrangedata.begin(), _shortrangedata.end());
longrangedata.insert(_longrangedata.begin(), _longrangedata.end());
}
#endif
void FragmentationResultContainer::addShortRangeResults(
const KeySetsContainer &_keysets,
const KeySetsContainer &_forcekeysets,
const shortrangedata_t &_shortrangedata
)
{
OBSERVE;
ASSERT( (ResultsType == ShortRangeOnly) || (keysets.KeySets.empty()) ,
"FragmentationResultContainer::addFullResults() - mixing full and short range is not in the cards.");
ASSERT( _keysets.KeySets.size() == _forcekeysets.KeySets.size(),
"FragmentationResultContainer::addFullResults() - keysets ("
+toString(_keysets.KeySets.size())+") and forcekeysets ("+toString(_forcekeysets.KeySets.size())
+") differ in size.");
ASSERT( _keysets.KeySets.size() == _shortrangedata.size(),
"FragmentationResultContainer::addFullResults() - keysets ("
+toString(_keysets.KeySets.size())+") and shortrangedata ("+toString(_shortrangedata.size())
+") differ in size.");
// deteriorate to short range only
ResultsType = ShortRangeOnly;
keysets.insert(_keysets);
forcekeysets.insert(_forcekeysets);
shortrangedata.insert(_shortrangedata.begin(), _shortrangedata.end());
}
void FragmentationResultContainer::addShortRangeSummedResults(
const FragmentationShortRangeResults::summedshortrange_t &_summedshortrange
)
{
OBSERVE;
summedshortrange.insert(_summedshortrange.begin(), _summedshortrange.end());
}
#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
const FragmentationResultContainer::longrangedata_t&
FragmentationResultContainer::getLongRangeResults() const
{
ASSERT( ResultsType == BothRanges,
"FragmentationResultContainer::getLongRangeResults() - access although storing only short range.");
return longrangedata;
}
#endif
CONSTRUCT_SINGLETON(FragmentationResultContainer)