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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 656 by mmeineke, Tue Jul 29 16:32:37 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC

# Line 19 | Line 19 | class SimSetup{ (public)
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 36 | 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 57 | Line 59 | class SimSetup{ (public)
59    int ensembleCase;
60    int ffCase;
61  
60 –
62    MakeStamps* stamps;
63    Globals* globals;
64    char* inFileName;
# Line 65 | Line 66 | class SimSetup{ (public)
66    SimInfo* info;
67    int isInfoArray;
68    int nInfo;
69 +  
70 +  bool initSuspend;
71  
72    int n_components;
73    int globalAtomIndex;
# Line 82 | Line 85 | class SimSetup{ (public)
85    int tot_torsions;
86    int tot_SRI;
87  
85 –  Atom** the_atoms;
86 –  SRI** the_sris;
87 –  Exclude** the_excludes;
88 –  Molecule* the_molecules;
88    ForceFields* the_ff;
89  
90    // needed by makeElement
# Line 99 | 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

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