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root/OpenMD/trunk/src/parallel/ForceDecomposition.hpp
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Comparing branches/development/src/parallel/ForceDecomposition.hpp (file contents):
Revision 1549 by gezelter, Wed Apr 27 18:38:15 2011 UTC vs.
Revision 1575 by gezelter, Fri Jun 3 21:39:49 2011 UTC

# Line 43 | Line 43
43   #define PARALLEL_FORCEDECOMPOSITION_HPP
44  
45   #include "brains/SimInfo.hpp"
46 + #include "brains/SnapshotManager.hpp"
47   #include "nonbonded/NonBondedInteraction.hpp"
48  
49   using namespace std;
# Line 85 | Line 86 | namespace OpenMD {
86    class ForceDecomposition {
87    public:
88  
89 <    ForceDecomposition(SimInfo* info) : info_(info) {}
89 >    ForceDecomposition(SimInfo* info);
90      virtual ~ForceDecomposition() {}
91      
92      virtual void distributeInitialData() = 0;
93      virtual void distributeData() = 0;
94 +    virtual void zeroWorkArrays() = 0;
95      virtual void collectIntermediateData() = 0;
96      virtual void distributeIntermediateData() = 0;
97      virtual void collectData() = 0;
98 +    virtual potVec getLongRangePotential() { return longRangePot_; }
99  
100      // neighbor list routines
101 <    virtual bool checkNeighborList() = 0;
101 >    virtual bool checkNeighborList();
102      virtual vector<pair<int, int> >  buildNeighborList() = 0;
103  
104      // group bookkeeping
105      virtual pair<int, int> getGroupTypes(int cg1, int cg2) = 0;
106  
107      // Group->atom bookkeeping
108 <    virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
108 >    virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
109      virtual vector<int> getAtomsInGroupColumn(int cg2) = 0;
110 +
111      virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0;
112      virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0;
113 <    virtual RealType getMfactRow(int atom1) = 0;
114 <    virtual RealType getMfactColumn(int atom2) = 0;
113 >    virtual RealType getMassFactorRow(int atom1) = 0;
114 >    virtual RealType getMassFactorColumn(int atom2) = 0;
115  
116      // spatial data
117      virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
118      virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
119        
120      // atom bookkeeping
121 <    virtual vector<int> getAtomList() = 0;
122 <    virtual vector<int> getSkipsForAtom(int atom1) = 0;
121 >    virtual int getNAtomsInRow() = 0;
122 >    virtual vector<int> getSkipsForRowAtom(int atom1) = 0;
123      virtual bool skipAtomPair(int atom1, int atom2) = 0;
124      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
125      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
126  
127      // filling interaction blocks with pointers
128      virtual InteractionData fillInteractionData(int atom1, int atom2) = 0;
129 +    virtual void unpackInteractionData(InteractionData idat, int atom1, int atom2) = 0;
130      virtual InteractionData fillSkipData(int atom1, int atom2) = 0;
131 <    virtual SelfData fillSelfData(int atom1) = 0;
131 >    virtual SelfData fillSelfData(int atom1);
132      
133    protected:
134      SimInfo* info_;  
135 +    SnapshotManager* sman_;    
136 +    Snapshot* snap_;
137 +    ForceField* ff_;
138 +    int storageLayout_;
139 +    RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
140 +
141      map<pair<int, int>, int> topoDist; //< topoDist gives the
142                                         //topological distance between
143                                         //two atomic sites.  This
# Line 147 | Line 158 | namespace OpenMD {
158                                         //& column.  It will be up to
159                                         //the specific decomposition
160                                         //method to fill this.
161 +
162 +    vector<vector<int> > groupList_;
163 +    vector<Vector3i> cellOffsets_;
164 +    Vector3i nCells_;
165 +    vector<vector<int> > cellList_;
166 +    vector<Vector3d> saved_CG_positions_;
167 +    potVec longRangePot_;
168 +
169    };    
170   }
171   #endif

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