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root/group/trunk/OOPSE/libmdtools/SimSetup.hpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 614 by mmeineke, Tue Jul 15 17:57:04 2003 UTC vs.
Revision 656 by mmeineke, Tue Jul 29 16:32:37 2003 UTC

# Line 6 | Line 6
6   #include "ForceFields.hpp"
7   #include "SimInfo.hpp"
8   #include "ReadWrite.hpp"
9 + #include "AllIntegrator.hpp"
10  
11   // this routine is defined in BASS_interface.cpp
12   extern void set_interface_stamps( MakeStamps* ms, Globals* g );
# Line 16 | Line 17 | class SimSetup{ (public)
17    SimSetup();
18    ~SimSetup();
19  
20 <  void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; }
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 32 | Line 34 | class SimSetup{ (public)
34    void finalInfoCheck( void );
35    void initSystemCoords( void );
36    void makeOutNames(void);
37 +  void makeIntegrator(void);
38 +  void initFortran(void);
39  
40    void createFF( void );
41    void compList( void );
# Line 59 | 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;
71  
72    char force_field[100];
73    char ensemble[100];

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