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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 1579 by gezelter, Thu Jun 9 20:26:29 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 86 | Line 91 | namespace OpenMD {
91    class ForceDecomposition {
92    public:
93  
94 <    ForceDecomposition(SimInfo* info);
94 >    ForceDecomposition(SimInfo* info, InteractionManager* iMan);
95      virtual ~ForceDecomposition() {}
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 117 | Line 128 | namespace OpenMD {
128        
129      // atom bookkeeping
130      virtual int getNAtomsInRow() = 0;
131 <    virtual vector<int> getSkipsForRowAtom(int atom1) = 0;
131 >    virtual vector<int> getSkipsForAtom(int atom1) = 0;
132      virtual bool skipAtomPair(int atom1, int atom2) = 0;
133      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
134      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
135 +    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
136  
137      // filling interaction blocks with pointers
138      virtual InteractionData fillInteractionData(int atom1, int atom2) = 0;
139 +    virtual void unpackInteractionData(InteractionData idat, int atom1, int atom2) = 0;
140      virtual InteractionData fillSkipData(int atom1, int atom2) = 0;
141      virtual SelfData fillSelfData(int atom1);
142      
# Line 131 | Line 144 | namespace OpenMD {
144      SimInfo* info_;  
145      SnapshotManager* sman_;    
146      Snapshot* snap_;
147 +    ForceField* ff_;
148 +    InteractionManager* interactionMan_;
149 +
150      int storageLayout_;
151      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
152 +    RealType largestRcut_;
153  
154 <    map<pair<int, int>, int> topoDist; //< topoDist gives the
155 <                                       //topological distance between
156 <                                       //two atomic sites.  This
157 <                                       //declaration is agnostic
158 <                                       //regarding the parallel
159 <                                       //decomposition.  The two
160 <                                       //indices could be local or row
161 <                                       //& column.  It will be up to
162 <                                       //the specific decomposition
163 <                                       //method to fill this.
164 <    map<pair<int, int>, bool> exclude; //< exclude is the set of pairs
165 <                                       //to leave out of non-bonded
149 <                                       //force evaluations.  This
150 <                                       //declaration is agnostic
151 <                                       //regarding the parallel
152 <                                       //decomposition.  The two
153 <                                       //indices could be local or row
154 <                                       //& column.  It will be up to
155 <                                       //the specific decomposition
156 <                                       //method to fill this.
154 >    /**
155 >     * The topological distance between two atomic sites is handled
156 >     * via two vector structures for speed.  These structures agnostic
157 >     * regarding the parallel decomposition.  The index for
158 >     * toposForAtom could be local or row, while the values could be
159 >     * local or column.  It will be up to the specific decomposition
160 >     * method to fill these.
161 >     */
162 >    vector<vector<int> > toposForAtom;
163 >    vector<vector<int> > topoDist;
164 >                                      
165 >    vector<vector<int> > skipsForAtom;
166  
167      vector<vector<int> > groupList_;
168 +
169      vector<Vector3i> cellOffsets_;
170      Vector3i nCells_;
171      vector<vector<int> > cellList_;
172      vector<Vector3d> saved_CG_positions_;
173 +    potVec longRangePot_;
174  
175 +    bool userChoseCutoff_;
176 +    RealType userCutoff_;
177 +    CutoffPolicy cutoffPolicy_;
178 +
179 +    map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
180 +
181    };    
182   }
183   #endif

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