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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1214 by gezelter, Tue Jun 1 18:42:58 2004 UTC

# Line 70 | Line 70 | class SimSetup{ (private)
70    bool initSuspend;
71  
72    int n_components;
73 <  int globalAtomIndex;
73 >  int globalAtomCounter;
74 >  int globalMolCounter;
75  
76    char force_field[100];
77    char ensemble[100];
# Line 80 | Line 81 | class SimSetup{ (private)
81    MoleculeStamp** comp_stamps; //the stamps matching the components
82    int tot_nmol;
83    int tot_atoms;
84 +  int tot_groups;
85    int tot_rigid;
86    int tot_bonds;
87    int tot_bends;
# Line 95 | Line 97 | class SimSetup{ (private)
97    int current_comp;
98    int current_atom_ndx;
99  
100 < #ifdef IS_MPI
101 <  int* globalIndex;
100 < #endif //is_mpi
101 <
100 >  vector<int> globalAtomIndex;
101 >  vector<int> globalGroupIndex;
102    void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
103  
104   };

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