source: src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp@ 9eb71b3

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Last change on this file since 9eb71b3 was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 3.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * FragmentationChargeDensity.cpp
26 *
27 * Created on: Aug 31, 2012
28 * Author: heber
29 */
30
31
32// include config.h
33#ifdef HAVE_CONFIG_H
34#include <config.h>
35#endif
36
37//#include "CodePatterns/MemDebug.hpp"
38
39#include "FragmentationChargeDensity.hpp"
40
41#include <boost/mpl/for_each.hpp>
42#include <boost/lambda/lambda.hpp>
43#include <vector>
44
45#include "CodePatterns/Assert.hpp"
46#include "CodePatterns/Log.hpp"
47
48#include "Fragmentation/KeySetsContainer.hpp"
49#include "Fragmentation/parseKeySetFile.hpp"
50#include "Fragmentation/Summation/Containers/createMatrixNrLookup.hpp"
51#include "Fragmentation/Summation/Containers/extractJobIds.hpp"
52#include "Fragmentation/Summation/IndexSetContainer.hpp"
53#include "Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp"
54#include "Fragmentation/Summation/SubsetMap.hpp"
55
56#include "Helpers/defs.hpp"
57
58FragmentationChargeDensity::FragmentationChargeDensity(
59 const std::map<JobId_t,MPQCData> &fragmentData)
60{
61 // create a vector of all job ids
62 std::vector<JobId_t> jobids;
63 std::transform(fragmentData.begin(),fragmentData.end(),
64 std::back_inserter(jobids),
65 boost::bind( &std::map<JobId_t,MPQCData>::value_type::first, boost::lambda::_1 )
66 );
67
68 // create lookup from job nr to fragment number
69 size_t FragmentCounter = 0;
70 std::vector<bool> ValueMask(fragmentData.size(), true);
71 MatrixNrLookup = createMatrixNrLookup(jobids, FragmentCounter, ValueMask);
72}
73
74void FragmentationChargeDensity::operator()(
75 const std::map<JobId_t,MPQCData> &fragmentData,
76 const KeySetsContainer &KeySet,
77 const SamplingGrid &_zero_globalgrid)
78{
79 /// prepare for OrthogonalSummation
80
81 // convert KeySetContainer to IndexSetContainer
82 IndexSetContainer::ptr container(new IndexSetContainer(KeySet));
83 // create the map of all keysets
84 SubsetMap::ptr subsetmap(new SubsetMap(*container));
85
86 /// convert all MPQCData to MPQCDataMap_t
87 OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t> gridsummation(
88 fragmentData);
89 // set zero instance of global level
90 gridsummation.setZeroInstance<MPQCDataFused::sampled_grid>(_zero_globalgrid);
91 // and sum up
92 gridsummation(MatrixNrLookup, container, subsetmap,
93 Result_Grid_fused, Result_perIndexSet_Grid);
94}
95
96
97std::vector<SamplingGrid> FragmentationChargeDensity::getFullSampledGrid()
98{
99 std::vector<SamplingGrid> full_sample;
100 full_sample.reserve(Result_Grid_fused.size());
101 for (std::vector<MPQCDataGridMap_t>::const_iterator iter = Result_Grid_fused.begin();
102 iter !=Result_Grid_fused.end();
103 ++iter)
104 full_sample.push_back(boost::fusion::at_key<MPQCDataFused::sampled_grid>((*iter)));
105 return full_sample;
106}
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