ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.hpp
(Generate patch)

Comparing branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents):
Revision 1568 by gezelter, Wed May 25 16:20:37 2011 UTC vs.
Revision 1570 by gezelter, Thu May 26 21:56:04 2011 UTC

# Line 74 | Line 74 | namespace OpenMD {
74      vector<int> getAtomsInGroupColumn(int cg2);
75      Vector3d getAtomToGroupVectorRow(int atom1, int cg1);
76      Vector3d getAtomToGroupVectorColumn(int atom2, int cg2);
77 <    RealType getMfactRow(int atom1);
78 <    RealType getMfactColumn(int atom2);
77 >    RealType getMassFactorRow(int atom1);
78 >    RealType getMassFactorColumn(int atom2);
79  
80      // spatial data
81      Vector3d getIntergroupVector(int cg1, int cg2);
82      Vector3d getInteratomicVector(int atom1, int atom2);
83        
84      // atom bookkeeping
85 <    vector<int> getAtomList();
86 <    vector<int> getSkipsForAtom(int atom1);
85 >    int getNAtomsInRow();
86 >    vector<int> getSkipsForRowAtom(int atom1);
87 >    int getTopoDistance(int atom1, int atom2);
88      bool skipAtomPair(int atom1, int atom2);
89      void addForceToAtomRow(int atom1, Vector3d fg);
90      void addForceToAtomColumn(int atom2, Vector3d fg);
# Line 95 | Line 96 | namespace OpenMD {
96    private:
97      int nLocal_;
98      int nGroups_;
99 +    vector<int> AtomLocalToGlobal;
100 +    vector<int> cgLocalToGlobal;
101 +    vector<RealType> pot_local;
102 +    vector<RealType> massFactorsLocal;
103 +    vector<vector<int> > skipsForLocalAtom;
104 +    vector<vector<int> > toposForLocalAtom;
105 +    vector<vector<int> > topoDistLocal;
106  
107   #ifdef IS_MPI    
108      DataStorage atomRowData;
# Line 124 | Line 132 | namespace OpenMD {
132  
133      vector<vector<RealType> > pot_row;
134      vector<vector<RealType> > pot_col;
135 +
136      vector<int> identsRow;
137      vector<int> identsCol;
138  
130 –    vector<int> AtomLocalToGlobal;
139      vector<int> AtomRowToGlobal;
140      vector<int> AtomColToGlobal;
141 <    vector<int> cgLocalToGlobal;
141 >
142      vector<int> cgRowToGlobal;
143      vector<int> cgColToGlobal;
144  
145      vector<vector<int> > cellListRow_;
146      vector<vector<int> > cellListCol_;
147 +
148 +    vector<vector<int> > groupListRow_;
149 +    vector<vector<int> > groupListCol_;
150 +
151 +    vector<RealType> massFactorsRow;
152 +    vector<RealType> massFactorsCol;
153 +
154 +    vector<vector<int> > skipsForRowAtom;
155 +    vector<vector<int> > toposForRowAtom;
156 +    vector<vector<int> > topoDistRow;
157 +
158 +
159   #endif
140 –    vector<RealType> pot_local;
160  
161    };
162  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines