43 |
|
double getThermalTime( void ) { return thermal_time; } |
44 |
|
double getDielectric( void ) { return dielectric; } |
45 |
|
double getRRF( void) { return rRF; } |
46 |
< |
int getTempSet( void ) { return tempSet; } |
46 |
> |
int getTempSet( void ) { return tempSet; } |
47 |
> |
int getPBC( void ) {return usePBC;} |
48 |
> |
char* getMixingRule( void) { return mixingRule;} |
49 |
|
|
48 |
– |
|
50 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
51 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
52 |
|
short int haveNMol( void ) { return have_n_mol; } |
62 |
|
short int haveDielectric( void ) { return have_dielectric; } |
63 |
|
short int haveTempSet( void ) { return have_tempSet; } |
64 |
|
|
64 |
– |
|
65 |
|
/* other accessors */ |
66 |
|
Component** getComponents( void ) { return components; } |
67 |
|
|
81 |
|
int n_components; |
82 |
|
double target_temp; |
83 |
|
char ensemble[100]; |
84 |
+ |
char mixingRule[100]; |
85 |
|
double dt; |
86 |
|
double run_time; |
87 |
|
char initial_config[120]; |
96 |
|
double rRF; |
97 |
|
double dielectric; |
98 |
|
int tempSet; |
99 |
< |
|
99 |
> |
int usePBC; |
100 |
> |
|
101 |
|
//required arguments |
102 |
|
short int have_force_field, have_n_components, have_target_temp; |
103 |
|
short int have_ensemble, have_dt, have_run_time; |
107 |
|
short int have_density, have_box, have_box_x, have_box_y, have_box_z; |
108 |
|
short int have_sample_time, have_status_time, have_rrf, have_dielectric; |
109 |
|
short int have_tempSet, have_thermal_time; |
110 |
+ |
|
111 |
+ |
|
112 |
|
}; |
113 |
|
|
114 |
|
#endif |