| # | Line 37 | Line 37 | class SimSetup{ (private) | |
|---|---|---|
| 37 | void makeOutNames(void); | |
| 38 | void makeIntegrator(void); | |
| 39 | void initFortran(void); | |
| 40 | + | void makeMinimizer(void); |
| 41 | ||
| 42 | void createFF( void ); | |
| 43 | void compList( void ); | |
| # | Line 58 | Line 59 | class SimSetup{ (private) | |
| 59 | int ensembleCase; | |
| 60 | int ffCase; | |
| 61 | ||
| 61 | – | |
| 62 | MakeStamps* stamps; | |
| 63 | Globals* globals; | |
| 64 | char* inFileName; | |
| # | Line 80 | Line 80 | class SimSetup{ (private) | |
| 80 | MoleculeStamp** comp_stamps; //the stamps matching the components | |
| 81 | int tot_nmol; | |
| 82 | int tot_atoms; | |
| 83 | + | int tot_rigid; |
| 84 | int tot_bonds; | |
| 85 | int tot_bends; | |
| 86 | int tot_torsions; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |