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root/OpenMD/branches/devel_omp/src/parallel/ForceDecomposition.hpp
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Comparing:
branches/development/src/parallel/ForceDecomposition.hpp (file contents), Revision 1591 by gezelter, Tue Jul 12 15:25:07 2011 UTC vs.
branches/devel_omp/src/parallel/ForceDecomposition.hpp (file contents), Revision 1608 by mciznick, Tue Aug 9 01:58:56 2011 UTC

# Line 48 | Line 48
48   #include "nonbonded/Cutoffs.hpp"
49   #include "nonbonded/InteractionManager.hpp"
50   #include "utils/Tuple.hpp"
51 + #include "primitives/Molecule.hpp"
52  
53   using namespace std;
54   namespace OpenMD {
# Line 106 | Line 107 | namespace OpenMD {
107      // neighbor list routines
108      virtual bool checkNeighborList();
109      virtual vector<pair<int, int> >  buildNeighborList() = 0;
110 +    virtual vector<vector<CutoffGroup *> >  buildLayerBasedNeighborList() = 0;
111  
112      // how to handle cutoffs:
113      void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
# Line 125 | Line 127 | namespace OpenMD {
127  
128      // spatial data
129      virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
130 +    virtual Vector3d getIntergroupVector(CutoffGroup *cg1, CutoffGroup *cg2) = 0;
131      virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
132        
133      // atom bookkeeping
# Line 136 | Line 139 | namespace OpenMD {
139      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
140      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
141  
142 +    virtual void addForceToAtomRowOMP(int atom1, Vector3d fg) = 0;
143 +    virtual void addForceToAtomColumnOMP(int atom2, Vector3d fg) = 0;
144  
145 +
146      // filling interaction blocks with pointers
147      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
148 +    virtual void fillInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2) = 0;
149      virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
150  
151 +    virtual void unpackInteractionDataOMP(InteractionDataPrv &idat, int atom1, int atom2) = 0;
152 +
153      virtual void fillSelfData(SelfData &sdat, int atom1);
154      
155    protected:
# Line 174 | Line 183 | namespace OpenMD {
183      vector<AtomType*> atypesLocal;
184  
185      vector<Vector3i> cellOffsets_;
186 +    vector<Vector3i> cellAllOffsets_;
187      Vector3i nCells_;
188      vector<vector<int> > cellList_;
189      vector<Vector3d> saved_CG_positions_;

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