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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 682 by tim, Tue Aug 12 17:51:33 2003 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 parseFile( char* fileName );
23    void createSim( void );
24  
# Line 62 | Line 63 | class SimSetup{ (public)
63    char* inFileName;
64  
65    SimInfo* info;
66 +  int isInfoArray;
67 +  int nInfo;
68  
69    int n_components;
70    int globalAtomIndex;
# Line 79 | Line 82 | class SimSetup{ (public)
82    int tot_torsions;
83    int tot_SRI;
84  
82 –  Atom** the_atoms;
83 –  SRI** the_sris;
84 –  Exclude** the_excludes;
85 –  Molecule* the_molecules;
85    ForceFields* the_ff;
86  
87    // needed by makeElement
# Line 96 | Line 95 | class SimSetup{ (public)
95    int* globalIndex;
96   #endif //is_mpi
97  
98 +  void setupZConstraint(SimInfo& theInfo);  //setup parameters for zconstraint method
99 +
100   };
101   #endif

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