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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 1571 by gezelter, Fri May 27 16:45:44 2011 UTC

# Line 103 | Line 103 | namespace OpenMD {
103      virtual pair<int, int> getGroupTypes(int cg1, int cg2) = 0;
104  
105      // Group->atom bookkeeping
106 <    virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
106 >    virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
107      virtual vector<int> getAtomsInGroupColumn(int cg2) = 0;
108 +
109      virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0;
110      virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0;
111 <    virtual RealType getMfactRow(int atom1) = 0;
112 <    virtual RealType getMfactColumn(int atom2) = 0;
111 >    virtual RealType getMassFactorRow(int atom1) = 0;
112 >    virtual RealType getMassFactorColumn(int atom2) = 0;
113  
114      // spatial data
115      virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
116      virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
117        
118      // atom bookkeeping
119 <    virtual vector<int> getAtomList() = 0;
120 <    virtual vector<int> getSkipsForAtom(int atom1) = 0;
119 >    virtual int getNAtomsInRow() = 0;
120 >    virtual vector<int> getSkipsForRowAtom(int atom1) = 0;
121      virtual bool skipAtomPair(int atom1, int atom2) = 0;
122      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
123      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
# Line 130 | Line 131 | namespace OpenMD {
131      SimInfo* info_;  
132      SnapshotManager* sman_;    
133      Snapshot* snap_;
134 +    ForceField* ff_;
135      int storageLayout_;
136      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
137  
# Line 153 | Line 155 | namespace OpenMD {
155                                         //& column.  It will be up to
156                                         //the specific decomposition
157                                         //method to fill this.
158 +
159 +    vector<vector<int> > groupList_;
160      vector<Vector3i> cellOffsets_;
161      Vector3i nCells_;
162      vector<vector<int> > cellList_;

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