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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 1570 by gezelter, Thu May 26 21:56:04 2011 UTC vs.
Revision 1576 by gezelter, Wed Jun 8 16:05:07 2011 UTC

# Line 45 | Line 45
45   #include "brains/SimInfo.hpp"
46   #include "brains/SnapshotManager.hpp"
47   #include "nonbonded/NonBondedInteraction.hpp"
48 + #include "nonbonded/Cutoffs.hpp"
49 + #include "nonbonded/InteractionManager.hpp"
50 + #include "utils/Tuple.hpp"
51  
52   using namespace std;
53   namespace OpenMD {
54    
55 +  typedef tuple3<RealType, RealType, RealType> groupCutoffs;
56 +
57    /**
58     * @class ForceDecomposition
59     *
# Line 91 | Line 96 | namespace OpenMD {
96      
97      virtual void distributeInitialData() = 0;
98      virtual void distributeData() = 0;
99 +    virtual void zeroWorkArrays() = 0;
100      virtual void collectIntermediateData() = 0;
101      virtual void distributeIntermediateData() = 0;
102      virtual void collectData() = 0;
103 +    virtual potVec getLongRangePotential() { return longRangePot_; }
104  
105      // neighbor list routines
106      virtual bool checkNeighborList();
107      virtual vector<pair<int, int> >  buildNeighborList() = 0;
108  
109 +    // how to handle cutoffs:
110 +    void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
111 +    void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; }
112 +
113      // group bookkeeping
114 <    virtual pair<int, int> getGroupTypes(int cg1, int cg2) = 0;
114 >    virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
115  
116      // Group->atom bookkeeping
117      virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
# Line 124 | Line 135 | namespace OpenMD {
135  
136      // filling interaction blocks with pointers
137      virtual InteractionData fillInteractionData(int atom1, int atom2) = 0;
138 +    virtual void unpackInteractionData(InteractionData idat, int atom1, int atom2) = 0;
139      virtual InteractionData fillSkipData(int atom1, int atom2) = 0;
140      virtual SelfData fillSelfData(int atom1);
141      
# Line 131 | Line 143 | namespace OpenMD {
143      SimInfo* info_;  
144      SnapshotManager* sman_;    
145      Snapshot* snap_;
146 +    ForceField* ff_;
147 +    InteractionManager* interactionMan_;
148 +
149      int storageLayout_;
150      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
151 +    RealType largestRcut_;
152  
153      map<pair<int, int>, int> topoDist; //< topoDist gives the
154                                         //topological distance between
# Line 156 | Line 172 | namespace OpenMD {
172                                         //method to fill this.
173  
174      vector<vector<int> > groupList_;
175 +
176      vector<Vector3i> cellOffsets_;
177      Vector3i nCells_;
178      vector<vector<int> > cellList_;
179      vector<Vector3d> saved_CG_positions_;
180 +    potVec longRangePot_;
181  
182 +    bool userChoseCutoff_;
183 +    RealType userCutoff_;
184 +    CutoffPolicy cutoffPolicy_;
185 +
186 +    map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
187 +
188    };    
189   }
190   #endif

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