/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2012 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 .
*/
/*
* IndexSetContainer.cpp
*
* Created on: Aug 2, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "IndexSetContainer.hpp"
#include
#include "CodePatterns/Log.hpp"
#include "Fragmentation/Summation/IndexSet.hpp"
#include "Fragmentation/KeySetsContainer.hpp"
IndexSet::ptr IndexSetContainer::createSuperSet(const KeySetsContainer &_keysets) const
{
// create superset
IndexSet::ptr _AllIndices(new IndexSet);
for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
iter != _keysets.KeySets.end(); ++iter)
for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
keyiter != (*iter).end(); ++keyiter) {
if (*keyiter != -1)
_AllIndices->insert((Index_t)*keyiter);
}
LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
return _AllIndices;
}
IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector &_container) const
{
// create superset
IndexSet::ptr _AllIndices(new IndexSet);
for (std::vector::const_iterator iter = _container.begin();
iter != _container.end(); ++iter)
for(IndexSet::const_iterator keyiter = (*iter).begin();
keyiter != (*iter).end(); ++keyiter) {
if (*keyiter != (size_t)-1)
_AllIndices->insert((Index_t)*keyiter);
}
LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
return _AllIndices;
}
IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector &_container) const
{
// create superset
IndexSet::ptr _AllIndices(new IndexSet);
for (std::vector::const_iterator iter = _container.begin();
iter != _container.end(); ++iter)
for(IndexSet::const_iterator keyiter = (*iter)->begin();
keyiter != (*iter)->end(); ++keyiter) {
if (*keyiter != (size_t)-1)
_AllIndices->insert((Index_t)*keyiter);
}
LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
return _AllIndices;
}
IndexSetContainer::IndexSetContainer(const KeySetsContainer &_keysets) :
AllIndices(createSuperSet(_keysets))
{
const size_t SupersetSize = AllIndices->size();
// create container with all keysets
for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
iter != _keysets.KeySets.end(); ++iter) {
// create the IndexSets ...
IndexSet tempset;
for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
keyiter != (*iter).end(); ++keyiter)
if (*keyiter != -1)
tempset.insert((Index_t)*keyiter);
// ... and insert, making sure that super set is AllIndices when present
if (tempset.size() < SupersetSize)
insert(tempset);
else
insert(AllIndices);
}
}
size_t IndexSetContainer::countSetsTillLevel(const size_t level) const
{
// check if any sets are present
if (getContainer().empty())
return 0;
// define ends of interval
SortedVector::Container_t::const_iterator start = getContainer().begin();
SortedVector::Container_t::const_iterator end = --getContainer().end();
// check whether all are smaller
if ((*end)->size() <= level)
return getContainer().size();
// check whether all are larger
if ((*start)->size() > level)
return 0;
// continue as long as interval has more than one element
while (std::distance(start, end) > 1) {
// create iterator in between
SortedVector::Container_t::const_iterator midpoint = start;
std::advance( midpoint, std::distance(start, end)/2 );
// check iter and half the interval
if ((*midpoint)->size() <= level)
start = midpoint;
else
end = midpoint;
}
return std::distance(getContainer().begin(), end);
}