| # | Line 74 | Line 74 | class SimSetup{ (private) | |
|---|---|---|
| 74 | int globalMolCounter; | |
| 75 | ||
| 76 | char force_field[100]; | |
| 77 | + | char forcefield_variant[100]; |
| 78 | char ensemble[100]; | |
| 79 | Component** the_components; | |
| 80 | ||
| # | Line 96 | Line 97 | class SimSetup{ (private) | |
| 97 | int current_comp_mol; | |
| 98 | int current_comp; | |
| 99 | int current_atom_ndx; | |
| 100 | + | short int has_forcefield_variant; |
| 101 | ||
| 102 | vector<int> globalAtomIndex; | |
| 103 | + | vector<int> globalGroupIndex; |
| 104 | void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method | |
| 105 | ||
| 106 | }; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |