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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 682 by tim, Tue Aug 12 17:51:33 2003 UTC vs.
Revision 1261 by gezelter, Fri Jun 11 14:14:10 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;
73 >  int globalAtomCounter;
74 >  int globalMolCounter;
75  
76    char force_field[100];
77 +  char forcefield_variant[100];
78    char ensemble[100];
79    Component** the_components;
80  
# Line 77 | Line 82 | class SimSetup{ (public)
82    MoleculeStamp** comp_stamps; //the stamps matching the components
83    int tot_nmol;
84    int tot_atoms;
85 +  int tot_groups;
86 +  int tot_rigid;
87    int tot_bonds;
88    int tot_bends;
89    int tot_torsions;
# Line 90 | Line 97 | class SimSetup{ (public)
97    int current_comp_mol;
98    int current_comp;
99    int current_atom_ndx;
100 +  short int has_forcefield_variant;
101  
102 < #ifdef IS_MPI
103 <  int* globalIndex;
96 < #endif //is_mpi
97 <
102 >  vector<int> globalAtomIndex;
103 >  vector<int> globalGroupIndex;
104    void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
105  
106   };

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