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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 1568 by gezelter, Wed May 25 16:20:37 2011 UTC vs.
Revision 1575 by gezelter, Fri Jun 3 21:39:49 2011 UTC

# Line 91 | Line 91 | namespace OpenMD {
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();
# Line 103 | Line 105 | namespace OpenMD {
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);
132      
# Line 130 | Line 134 | namespace OpenMD {
134      SimInfo* info_;  
135      SnapshotManager* sman_;    
136      Snapshot* snap_;
137 +    ForceField* ff_;
138      int storageLayout_;
139      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
140  
# Line 153 | 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   }

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