# | Line 6 | Line 6 | |
---|---|---|
6 | #include "ForceFields.hpp" | |
7 | #include "SimInfo.hpp" | |
8 | #include "ReadWrite.hpp" | |
9 | + | #include "AllIntegrator.hpp" |
10 | ||
11 | // this routine is defined in BASS_interface.cpp | |
12 | extern void set_interface_stamps( MakeStamps* ms, Globals* g ); | |
# | Line 17 | Line 18 | class SimSetup{ (public) | |
18 | ~SimSetup(); | |
19 | ||
20 | void setSimInfo( SimInfo* the_info ) { info = the_info; } | |
21 | + | void setSimInfo( SimInfo* the_info, int theNinfo ); |
22 | + | void suspendInit( void ) { initSuspend = true; } |
23 | void parseFile( char* fileName ); | |
24 | void createSim( void ); | |
25 | ||
# | Line 61 | Line 64 | class SimSetup{ (public) | |
64 | char* inFileName; | |
65 | ||
66 | SimInfo* info; | |
67 | + | int isInfoArray; |
68 | + | int nInfo; |
69 | + | |
70 | + | bool initSuspend; |
71 | ||
72 | int n_components; | |
73 | int globalAtomIndex; | |
# | Line 78 | Line 85 | class SimSetup{ (public) | |
85 | int tot_torsions; | |
86 | int tot_SRI; | |
87 | ||
81 | – | Atom** the_atoms; |
82 | – | SRI** the_sris; |
83 | – | Exclude** the_excludes; |
84 | – | Molecule* the_molecules; |
88 | ForceFields* the_ff; | |
89 | ||
90 | // needed by makeElement | |
# | Line 95 | Line 98 | class SimSetup{ (public) | |
98 | int* globalIndex; | |
99 | #endif //is_mpi | |
100 | ||
101 | + | void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method |
102 | + | |
103 | }; | |
104 | #endif |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |