# | Line 42 | Line 42 | |
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42 | #ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP | |
43 | #define PARALLEL_FORCEMATRIXDECOMPOSITION_HPP | |
44 | ||
45 | < | #include "Parallel/ForceDecomposition.hpp" |
45 | > | #include "parallel/ForceDecomposition.hpp" |
46 | #include "math/SquareMatrix3.hpp" | |
47 | #include "brains/Snapshot.hpp" | |
48 | ||
49 | #ifdef IS_MPI | |
50 | < | #include "Parallel/Communicator.hpp" |
50 | > | #include "parallel/Communicator.hpp" |
51 | #endif | |
52 | ||
53 | using namespace std; | |
# | Line 97 | Line 97 | namespace OpenMD { | |
97 | SnapshotManager* sman_; | |
98 | Snapshot* snap_; | |
99 | int storageLayout_; | |
100 | < | #ifdef IS_MPI |
100 | > | vector<Vector3i> Cells; |
101 | ||
102 | + | int nLocal_; |
103 | + | int nGroups_; |
104 | + | |
105 | + | #ifdef IS_MPI |
106 | DataStorage atomRowData; | |
107 | DataStorage atomColData; | |
108 | DataStorage cgRowData; | |
109 | DataStorage cgColData; | |
110 | ||
111 | + | int nAtomsInRow_; |
112 | + | int nAtomsInCol_; |
113 | + | int nGroupsInRow_; |
114 | + | int nGroupsInCol_; |
115 | + | |
116 | Communicator<Row, int>* AtomCommIntRow; | |
117 | Communicator<Row, RealType>* AtomCommRealRow; | |
118 | Communicator<Row, Vector3d>* AtomCommVectorRow; | |
# | Line 130 | Line 139 | namespace OpenMD { | |
139 | vector<int> cgLocalToGlobal; | |
140 | vector<int> cgRowToGlobal; | |
141 | vector<int> cgColToGlobal; | |
142 | + | |
143 | + | vector<vector<int> > CellListRow; |
144 | + | vector<vector<int> > CellListCol; |
145 | + | #else |
146 | + | vector<vector<int> > CellList; |
147 | #endif | |
148 | vector<RealType> pot_local; | |
149 | + | |
150 | }; | |
151 | ||
152 | } |
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