source: src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp@ 9eb71b3

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Last change on this file since 9eb71b3 was 45f4b6b, checked in by Frederik Heber <heber@…>, 9 years ago

FragmentationLongRangeResults requires additional zeroinstance in operator.

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1/*
2 * FragmentationLongRangeResults.hpp
3 *
4 * Created on: Aug 31, 2012
5 * Author: heber
6 */
7
8#ifndef FRAGMENTATIONLONGRANGERESULTS_HPP_
9#define FRAGMENTATIONLONGRANGERESULTS_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <map>
18#include <vector>
19
20#ifdef HAVE_JOBMARKET
21#include "JobMarket/types.hpp"
22#else
23typedef size_t JobId_t;
24#endif
25
26#include "Fragmentation/KeySetsContainer.hpp"
27#include "Fragmentation/Summation/IndexSet.hpp"
28#include "Fragmentation/Summation/IndexSetContainer.hpp"
29#include "Fragmentation/Summation/SubsetMap.hpp"
30
31#include "Fragmentation/Summation/Containers/MPQCData.hpp"
32#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
33#include "Fragmentation/Summation/Containers/VMGData.hpp"
34#include "Fragmentation/Summation/Containers/VMGDataMap.hpp"
35#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
36#include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"
37
38/** FragmentationLongRangeResults contains the summed up results per level resulting
39 * from the fragmentation of the molecular system and clever combination of
40 * fragmentary energies, forces, timings, and so on.
41 *
42 * This structure is mostly a storage wherein the summed up results are
43 * contained for subsequent pretty printing and so on.
44 *
45 */
46struct FragmentationLongRangeResults
47{
48 /** Constructor for class FragmentationLongRangeResults, based on KeySets.
49 *
50 * @param fragmentData results from short-range fragment calculations
51 * @param longrangeData results from long-range fragment calculations
52 * @param _KeySet KeySets of all (non-hydrogen) atoms
53 * @param _ForceKeySet KeySets of all atoms except those added by saturation
54 */
55 FragmentationLongRangeResults(
56 const std::map<JobId_t,MPQCData> &fragmentData,
57 std::map<JobId_t,VMGData> &longrangeData,
58 const KeySetsContainer& _KeySet,
59 const KeySetsContainer& _ForceKeySet);
60
61 /** Performs the summation and fills all result vectors.
62 *
63 * @param fragmentData results from short-range fragment calculations
64 * @param longrangeData results from long-range fragment calculations
65 * @param fullsolutionData long-range solution
66 * @param full_sample sampled density
67 * @param _zero_globalgrid zero instance to use in summation, i.e. to
68 * enforce coarser grid on the global level for both potential
69 * grids
70 * @param _implicit_charges_indices indices of implicit charges that do not
71 * belong to other fragments (we obtain forces for those from the
72 * long-range calculation but we lack the indices)
73 */
74 void operator()(
75 const std::map<JobId_t,MPQCData> &fragmentData,
76 std::map<JobId_t,VMGData> &longrangeData,
77 const std::vector<VMGData> &fullsolutionData,
78 const std::vector<SamplingGrid> &full_sample,
79 const SamplingGrid &_zero_globalgrid,
80 const IndexedVectors::indices_t &_implicit_charges_indices = IndexedVectors::indices_t());
81
82 size_t getMaxLevel() const {
83 return MaxLevel;
84 }
85
86 IndexSetContainer::Container_t getContainer() const {
87 return container->getContainer();
88 }
89
90 const KeySetsContainer& getKeySet() const {
91 return KeySet;
92 }
93
94 const KeySetsContainer& getForceKeySet() const {
95 return ForceKeySet;
96 }
97
98 const bool hasLongRangeForces() const
99 { return hasForces; }
100
101private:
102 void initLookups(
103 const std::map<JobId_t,MPQCData> &fragmentData,
104 std::map<JobId_t,VMGData> &longrangeData
105 );
106
107private:
108 std::map< JobId_t, size_t > MPQCMatrixNrLookup;
109 std::map< JobId_t, size_t > VMGMatrixNrLookup;
110 KeySetsContainer KeySet;
111 KeySetsContainer ForceKeySet;
112 IndexSetContainer::ptr container;
113 SubsetMap::ptr subsetmap;
114 //!> indicates whether the longrange results contain VMG forces data or not
115 bool hasForces;
116
117public:
118 //!> results per level of summed up sampled grid charge
119 std::vector<MPQCDataGridMap_t> Result_Grid_fused;
120 //!> results per level of summed up long range energies
121 std::vector<VMGDataMap_t> Result_LongRange_fused;
122 //!> results per level of summed up long range forces
123 std::vector<VMGDataForceMap_t> Result_ForceLongRange_fused;
124 //!> results per level of summed up long range potential grids
125 std::vector<VMGDataGridMap_t> Result_GridLongRange_fused;
126 //!> results per level of summed up long range true energy
127 std::vector<VMGDataLongRangeMap_t> Result_LongRangeIntegrated_fused;
128 //!> results per level of summed up long range true forces
129 std::vector<VMGDataLongRangeForceMap_t> Result_ForcesLongRangeIntegrated_fused;
130
131 //!> results per IndexSet of summed up sampled grid charge
132 std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t,MPQCDataGridMap_t> > Result_perIndexSet_Grid;
133 //!> results per IndexSet of summed up long range energies
134 std::map<IndexSet::ptr, std::pair<VMGDataMap_t, VMGDataMap_t> > Result_perIndexSet_LongRange;
135 //!> results per IndexSet of summed up long range forces
136 std::map<IndexSet::ptr, std::pair<VMGDataForceMap_t, VMGDataForceMap_t> > Result_perIndexSet_LongRange_Force;
137 //!> results per IndexSet of summed up long range potential grids
138 std::map<IndexSet::ptr, std::pair<VMGDataGridMap_t, VMGDataGridMap_t> > Result_perIndexSet_LongRange_Grid;
139 // we don't need the map pendant for Result_LongRangeIntegrated_fused, as this
140 // quantity makes sense only level-wise
141
142private:
143 //!> maximum level of summation
144 size_t MaxLevel;
145};
146
147
148#endif /* FRAGMENTATIONLONGRANGERESULTS_HPP_ */
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