[27594e] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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| 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 21 | */
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| 22 |
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| 23 | /*
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| 24 | * FragmentationChargeDensity.cpp
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| 25 | *
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| 26 | * Created on: Aug 31, 2012
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 |
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| 31 | // include config.h
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| 32 | #ifdef HAVE_CONFIG_H
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| 33 | #include <config.h>
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| 34 | #endif
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| 35 |
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| 36 | #include "CodePatterns/MemDebug.hpp"
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| 37 |
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| 38 | #include "FragmentationChargeDensity.hpp"
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| 39 |
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| 40 | #include <boost/mpl/for_each.hpp>
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| 41 | #include <boost/mpl/remove.hpp>
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| 42 | #include <sstream>
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| 43 |
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| 44 | #include "CodePatterns/Assert.hpp"
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| 45 | #include "CodePatterns/Log.hpp"
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| 46 |
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| 47 | #include "Fragmentation/KeySetsContainer.hpp"
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| 48 | #include "Fragmentation/Automation/createMatrixNrLookup.hpp"
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| 49 | #include "Fragmentation/Automation/extractJobIds.hpp"
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| 50 | #include "Fragmentation/Summation/IndexSetContainer.hpp"
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| 51 | #include "Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp"
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| 52 | #include "Fragmentation/Summation/SubsetMap.hpp"
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| 53 |
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| 54 | #include "Helpers/defs.hpp"
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| 55 |
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| 56 | FragmentationChargeDensity::FragmentationChargeDensity(
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| 57 | const std::map<JobId_t,MPQCData> &fragmentData,
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| 58 | const std::string &KeySetFilename)
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| 59 | {
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| 60 | // create a vector of all job ids
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| 61 | std::vector<JobId_t> jobids;
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| 62 | std::transform(fragmentData.begin(),fragmentData.end(),
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| 63 | std::back_inserter(jobids),
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| 64 | boost::bind( &std::map<JobId_t,MPQCData>::value_type::first, boost::lambda::_1 )
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| 65 | );
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| 66 |
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| 67 | // create lookup from job nr to fragment number
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| 68 | size_t FragmentCounter = 0;
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| 69 | const std::map< JobId_t, size_t > MatrixNrLookup =
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| 70 | createMatrixNrLookup(jobids, FragmentCounter);
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| 71 |
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| 72 | // initialise keysets
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| 73 | KeySetsContainer KeySet;
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| 74 | {
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| 75 | // else needs keysets without hydrogens
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| 76 | std::stringstream filename;
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| 77 | filename << FRAGMENTPREFIX << KEYSETFILE;
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| 78 | #ifndef NDEBUG
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| 79 | bool status =
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| 80 | #endif
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| 81 | KeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter);
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| 82 | ASSERT( status,
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| 83 | "FragmentationResults::FragmentationResults() - ParseKeySets() of "
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| 84 | +toString(KEYSETFILE)+" failed.");
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| 85 | }
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| 86 |
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| 87 | /// prepare for OrthogonalSummation
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| 88 |
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| 89 | // convert KeySetContainer to IndexSetContainer
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| 90 | IndexSetContainer::ptr container(new IndexSetContainer(KeySet));
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| 91 | // create the map of all keysets
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| 92 | SubsetMap::ptr subsetmap(new SubsetMap(*container));
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| 93 |
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| 94 | /// convert all MPQCData to MPQCDataMap_t
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[b8f0b25] | 95 | OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
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| 96 | fragmentData, MatrixNrLookup, container, subsetmap,
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| 97 | Result_Grid_fused, Result_perIndexSet_Grid);
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| 98 | OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
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| 99 | fragmentData, MatrixNrLookup, container, subsetmap,
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| 100 | Result_Fragment_fused, Result_perIndexSet_Fragment);
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[27594e] | 101 | }
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| 102 |
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| 103 | std::vector<SamplingGrid> FragmentationChargeDensity::getFullSampledGrid()
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| 104 | {
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| 105 | std::vector<SamplingGrid> full_sample;
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| 106 | full_sample.reserve(Result_Grid_fused.size()-1);
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| 107 | // skip level 1, as the saturation hydrogen do not yet cancel each other
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| 108 | for (std::vector<MPQCDataGridMap_t>::const_iterator iter = ++Result_Grid_fused.begin();
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| 109 | iter !=Result_Grid_fused.end();
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| 110 | ++iter)
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| 111 | full_sample.push_back(boost::fusion::at_key<MPQCDataFused::sampled_grid>((*iter)));
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| 112 | return full_sample;
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| 113 | }
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| 114 |
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| 115 | const Fragment &FragmentationChargeDensity::getFragment()
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| 116 | {
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| 117 | return boost::fusion::at_key<MPQCDataFused::fragment>(Result_Fragment_fused.back());
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| 118 | }
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