# | 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 |