| # | Line 81 | 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 97 | Line 98 | class SimSetup{ (private) | |
| 98 | int current_atom_ndx; | |
| 99 | ||
| 100 | vector<int> globalAtomIndex; | |
| 101 | + | vector<int> globalGroupIndex; |
| 102 | void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method | |
| 103 | ||
| 104 | }; | |
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