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root/group/trunk/mdtools/headers/SimInfo.hpp
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Comparing trunk/mdtools/headers/SimInfo.hpp (file contents):
Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC vs.
Revision 249 by chuckv, Mon Jan 27 21:28:19 2003 UTC

# Line 1 | Line 1
1   #ifndef __SIMINFO_H__
2   #define __SIMINFO_H__
3  
4 – #include <cstdlib>
4  
5 +
6   #include "Atom.hpp"
7   #include "Molecule.hpp"
8   #include "AbstractClasses.hpp"
# Line 12 | Line 12 | class SimInfo{ (public)
12  
13   public:
14  
15 <  SimInfo(){
16 <    excludes = NULL;
17 <    n_constraints = 0;
18 <    n_oriented = 0;
19 <    n_dipoles = 0;
20 <    longRange = NULL;
21 <    the_integrator = NULL;
22 <    setTemp = 0;
23 <    thermalTime = 0.0;
24 <  }
15 >  SimInfo();
16    ~SimInfo(){}
17  
18    int n_atoms; // the number of atoms
# Line 47 | Line 38 | class SimInfo{ (public)
38    SRI **sr_interactions;// the array of short range force objects
39    LRI *longRange;       // the long range force object
40  
41 +  double lrPot; // the potential energy from the long range calculations.
42 +
43    double box_x, box_y, box_z; // the periodic boundry conditions
44 +  double rList, rCut; // variables for the neighborlist
45  
46    double dt, run_time;           // the time step and total time
47    double sampleTime, statusTime; // the position and energy dump frequencies
# Line 62 | Line 56 | class SimInfo{ (public)
56    MoleculeStamp** compStamps;// the stamps matching the components
57    LinkedMolStamp* headStamp; // list of stamps used in the simulation
58    
59 +  
60  
66 –
61    Integrator *the_integrator; // the integrator of the simulation
62  
63    char finalName[300];  // the name of the eor file to be written
64    char sampleName[300]; // the name of the dump file to be written
65    char statusName[300]; // the name of the stat file to be written
66  
67 +
68 +  // refreshes the sim if things get changed (lode balanceing, volume
69 +  // adjustment, etc.)
70 +
71 +  void refreshSim( void );
72 +  
73 +
74 +  // sets the internal function pointer to fortran.
75 +
76 +  void setInternal( void (*fSetup)( int*, double*, double*, double*) ){
77 +    setFsimulation = fSetup;
78 +  }
79 +
80 + private:
81 +  
82 +  // function to wrap the fortran function
83 +  void wrapMe();
84 +  
85 +  // private function to initialize the fortran side of the simulation
86 +  void (*setFsimulation)(int* nLocal, double *boxSizeArray,
87 +                         double* rList, double* rCut );
88 +
89 +
90   };
91  
92  

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