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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 823 by mmeineke, Mon Oct 27 22:07:48 2003 UTC vs.
Revision 1214 by gezelter, Tue Jun 1 18:42:58 2004 UTC

# 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 70 | Line 70 | class SimSetup{ (private)
70    bool initSuspend;
71  
72    int n_components;
73 <  int globalAtomIndex;
73 >  int globalAtomCounter;
74 >  int globalMolCounter;
75  
76    char force_field[100];
77    char ensemble[100];
# Line 80 | Line 81 | class SimSetup{ (private)
81    MoleculeStamp** comp_stamps; //the stamps matching the components
82    int tot_nmol;
83    int tot_atoms;
84 +  int tot_groups;
85 +  int tot_rigid;
86    int tot_bonds;
87    int tot_bends;
88    int tot_torsions;
# Line 94 | Line 97 | class SimSetup{ (private)
97    int current_comp;
98    int current_atom_ndx;
99  
100 < #ifdef IS_MPI
101 <  int* globalIndex;
99 < #endif //is_mpi
100 <
100 >  vector<int> globalAtomIndex;
101 >  vector<int> globalGroupIndex;
102    void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
103  
104   };

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