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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 270 by mmeineke, Fri Feb 14 17:08:46 2003 UTC vs.
Revision 294 by mmeineke, Thu Mar 6 17:04:09 2003 UTC

# Line 8 | Line 8 | class SimInfo{
8   #include "AbstractClasses.hpp"
9   #include "MakeStamps.hpp"
10  
11 + #define __C
12 + #include "fSimulation.h"
13 + #include <fortranWrapDefines.hpp>
14 +
15 +
16 +
17   class SimInfo{
18  
19   public:
# Line 17 | Line 23 | class SimInfo{ (public)
23  
24    int n_atoms; // the number of atoms
25    Atom **atoms; // the array of atom objects
26 +  
27 +  double tau[9]; // the stress tensor
28  
29    unsigned int n_bonds;    // number of bends
30    unsigned int n_bends;    // number of bends
# Line 41 | Line 49 | class SimInfo{ (public)
49  
50    double box_x, box_y, box_z; // the periodic boundry conditions
51    double rList, rCut; // variables for the neighborlist
52 +  double usePBC; // whether we use periodic boundry conditions.
53  
54    double dt, run_time;           // the time step and total time
55    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 56 | Line 65 | class SimInfo{ (public)
65    LinkedMolStamp* headStamp; // list of stamps used in the simulation
66    
67    
68 <
68 >  char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
69 >  char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
70    Integrator *the_integrator; // the integrator of the simulation
71  
72    char finalName[300];  // the name of the eor file to be written
# Line 64 | Line 74 | class SimInfo{ (public)
74    char statusName[300]; // the name of the stat file to be written
75  
76  
77 <  // refreshes the sim if things get changed (lode balanceing, volume
77 >  // refreshes the sim if things get changed (load balanceing, volume
78    // adjustment, etc.)
79  
80    void refreshSim( void );
# Line 72 | Line 82 | class SimInfo{ (public)
82  
83    // sets the internal function pointer to fortran.
84  
85 <  void setInternal( void (*fSetup)( int*, double*, double*, double*) ){
85 >  void setInternal( void (*fSetup) setFortranSimList ){
86      setFsimulation = fSetup;
87    }
88  
89   private:
90    
81  // function to wrap the fortran function
82  void wrapMe();
83  
91    // private function to initialize the fortran side of the simulation
92 <  void (*setFsimulation)(int* nLocal, double *boxSizeArray,
86 <                         double* rList, double* rCut );
92 >  void (*setFsimulation) setFortranSimList;
93  
94  
95   };

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