# | Line 70 | Line 70 | class SimSetup{ (private) | |
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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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