26 |
|
char* getForceField( void ) { return force_field; } |
27 |
|
int getNComponents( void ) { return n_components; } |
28 |
|
double getTargetTemp( void ) { return target_temp; } |
29 |
+ |
double getTargetPressure( void ) { return target_pressure; } |
30 |
|
char* getEnsemble( void ) { return ensemble; } |
31 |
|
double getDt( void ) { return dt; } |
32 |
|
double getRunTime( void ) { return run_time; } |
84 |
|
char force_field[100]; |
85 |
|
int n_components; |
86 |
|
double target_temp; |
87 |
+ |
double target_pressure; |
88 |
|
char ensemble[100]; |
89 |
|
char mixingRule[100]; |
90 |
|
double dt; |
107 |
|
|
108 |
|
//required arguments |
109 |
|
short int have_force_field, have_n_components, have_target_temp; |
110 |
< |
short int have_ensemble, have_dt, have_run_time; |
110 |
> |
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
111 |
|
|
112 |
|
// optional arguments |
113 |
|
short int have_initial_config, have_final_config, have_n_mol; |