| 27 |
|
int getNComponents( void ) { return n_components; } |
| 28 |
|
double getTargetTemp( void ) { return target_temp; } |
| 29 |
|
double getTargetPressure( void ) { return target_pressure; } |
| 30 |
+ |
double getQmass( void ) { return q_mass; } |
| 31 |
+ |
double getTauThermostat( void ) { return tau_thermostat; } |
| 32 |
+ |
double getTauBarostat( void ) { return tau_barostat; } |
| 33 |
|
char* getEnsemble( void ) { return ensemble; } |
| 34 |
|
double getDt( void ) { return dt; } |
| 35 |
|
double getRunTime( void ) { return run_time; } |
| 68 |
|
short int haveEST( void ) { return have_est; } |
| 69 |
|
short int haveDielectric( void ) { return have_dielectric; } |
| 70 |
|
short int haveTempSet( void ) { return have_tempSet; } |
| 71 |
+ |
short int haveTargetPressure( void ){ return have_target_pressure; } |
| 72 |
+ |
short int haveQmass( void ) { return have_q_mass; } |
| 73 |
+ |
short int haveTauThermostat( void ) { return have_tau_thermostat;} |
| 74 |
+ |
short int haveTauBarostat( void ) { return have_tau_barostat;} |
| 75 |
|
|
| 76 |
|
/* other accessors */ |
| 77 |
|
Component** getComponents( void ) { return components; } |
| 111 |
|
int tempSet; |
| 112 |
|
int usePBC; |
| 113 |
|
int useRF; |
| 114 |
+ |
double q_mass; |
| 115 |
+ |
double tau_thermostat; |
| 116 |
+ |
double tau_barostat; |
| 117 |
|
|
| 118 |
|
//required arguments |
| 119 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 123 |
|
short int have_initial_config, have_final_config, have_n_mol; |
| 124 |
|
short int have_density, have_box, have_box_x, have_box_y, have_box_z; |
| 125 |
|
short int have_sample_time, have_status_time, have_ecr, have_dielectric; |
| 126 |
< |
short int have_tempSet, have_thermal_time, have_est; |
| 126 |
> |
short int have_tempSet, have_thermal_time, have_est, have_q_mass; |
| 127 |
> |
short int have_tau_thermostat, have_tau_barostat; |
| 128 |
|
|
| 129 |
|
|
| 130 |
|
}; |
