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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.hpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.hpp (file contents):
Revision 290 by chuckv, Thu Feb 27 21:25:47 2003 UTC vs.
Revision 367 by mmeineke, Wed Mar 19 17:29:49 2003 UTC

# Line 10 | Line 10
10  
11   #define __C
12   #include "fSimulation.h"
13 + #include <fortranWrapDefines.hpp>
14  
15  
16 +
17   class SimInfo{
18  
19   public:
# Line 35 | Line 37 | class SimInfo{ (public)
37    double rRF;             // the reaction field cut off radius
38    double dielectric;      // the dielectric of the medium for reaction field
39  
40 <  unsigned int n_exclude;  // the number of pairs excluded from LJ and VDW
41 <  ex_pair *excludes;       // the pairs themselves
40 >  int n_exclude;  // the # of pairs excluded from long range forces
41 >  int *excludes;       // the pairs themselves
42  
43 +  int nGlobalExcludes;
44 +  int* globalExcludes; // same as above, but these guys participate in
45 +                       // no long range forces.
46 +
47 +  int* identArray;     // array of unique identifiers for the atoms
48 +
49    int n_constraints; // the number of constraints on the system
50  
51    unsigned int n_SRI;   // the number of short range interactions
# Line 47 | Line 55 | class SimInfo{ (public)
55  
56    double box_x, box_y, box_z; // the periodic boundry conditions
57    double rList, rCut; // variables for the neighborlist
58 <  double usePBC; // whether we use periodic boundry conditions.
58 >  
59 >  int usePBC; // whether we use periodic boundry conditions.
60 >  int useLJ;
61 >  int useSticky;
62 >  int useDipole;
63 >  int useReactionField;
64 >  int useGB;
65 >  int useEAM;
66 >  
67  
68    double dt, run_time;           // the time step and total time
69    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 80 | Line 96 | class SimInfo{ (public)
96  
97    // sets the internal function pointer to fortran.
98  
99 <  void setInternal( void (*fSetup)( simtype*, int* ) ){
99 >  void setInternal( void (*fSetup) setFortranSimList,
100 >                    void (*fBox) setFortranBoxList ){
101      setFsimulation = fSetup;
102 +    setFortranBoxSize = fBox;
103    }
104  
105   private:
106    
89 –  // function to wrap the fortran function
90 –  void wrapMe();
91 –  
107    // private function to initialize the fortran side of the simulation
108 <  void (*setFsimulation)( simtype* the_Info, int* isError );
108 >  void (*setFsimulation) setFortranSimList;
109  
110 <
110 >  void (*setFortranBoxSize) setFortranBoxList;
111   };
112  
113  

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