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: |
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 |
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 |
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 |
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 ); |
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 |
|
}; |