| 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; |