| # | 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 95 | Line 96 | class SimSetup{ (private) | |
| 96 | int current_comp; | |
| 97 | int current_atom_ndx; | |
| 98 | ||
| 99 | < | #ifdef IS_MPI |
| 99 | < | int* globalIndex; |
| 100 | < | #endif //is_mpi |
| 101 | < | |
| 99 | > | vector<int> globalAtomIndex; |
| 100 | void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method | |
| 101 | ||
| 102 | }; | |
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