ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC

# Line 18 | 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 35 | Line 37 | class SimSetup{ (public)
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 56 | Line 59 | class SimSetup{ (public)
59    int ensembleCase;
60    int ffCase;
61  
59 –
62    MakeStamps* stamps;
63    Globals* globals;
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 79 | Line 85 | class SimSetup{ (public)
85    int tot_torsions;
86    int tot_SRI;
87  
82 –  Atom** the_atoms;
83 –  SRI** the_sris;
84 –  Exclude** the_excludes;
85 –  Molecule* the_molecules;
88    ForceFields* the_ff;
89  
90    // needed by makeElement
# Line 96 | 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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines