| 55 |
|
double getBoxZ( void ) { return box_z; } |
| 56 |
|
double getSampleTime( void ) { return sample_time; } |
| 57 |
|
double getStatusTime( void ) { return status_time; } |
| 58 |
+ |
double getResetTime( void ) { return resetTime; } |
| 59 |
|
double getThermalTime( void ) { return thermal_time; } |
| 60 |
|
double getDielectric( void ) { return dielectric; } |
| 61 |
|
double getECR( void) { return ecr; } |
| 67 |
|
double getZconsTime(void) { return zcons_time;} |
| 68 |
|
double getZconsTol(void) { return zcons_tol;} |
| 69 |
|
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
| 70 |
+ |
int getSeed(void) { return seed;} |
| 71 |
|
|
| 72 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
| 73 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
| 78 |
|
short int haveBoxY( void ) { return have_box_y; } |
| 79 |
|
short int haveBoxZ( void ) { return have_box_z; } |
| 80 |
|
short int haveSampleTime( void ) { return have_sample_time; } |
| 81 |
+ |
short int haveResetTime( void ) { return have_reset_time; } |
| 82 |
|
short int haveStatusTime( void ) { return have_status_time; } |
| 83 |
|
short int haveThermalTime( void ) { return have_thermal_time; } |
| 84 |
|
short int haveECR( void ) { return have_ecr; } |
| 93 |
|
short int haveZconstraints( void ) { return have_zConstraints;} |
| 94 |
|
short int haveZconsTol(void) {return have_zcons_tol;} |
| 95 |
|
short int haveZconsForcePolicy(void) { return have_zcons_force_policy;} |
| 96 |
< |
|
| 96 |
> |
short int haveSeed(void) { return have_seed;} |
| 97 |
|
/* other accessors */ |
| 98 |
|
Component** getComponents( void ) { return components; } |
| 99 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 131 |
|
double box_x, box_y, box_z; |
| 132 |
|
double sample_time; |
| 133 |
|
double status_time; |
| 134 |
+ |
double resetTime; |
| 135 |
|
double thermal_time; |
| 136 |
|
double ecr; |
| 137 |
|
double est; |
| 147 |
|
char zconsForcePolicy[100]; |
| 148 |
|
int seed; |
| 149 |
|
|
| 146 |
– |
|
| 150 |
|
//required arguments |
| 151 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 152 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 159 |
|
short int have_tau_thermostat, have_tau_barostat; |
| 160 |
|
short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
| 161 |
|
short int have_zcons_tol, have_seed; |
| 162 |
< |
short int have_zcons_force_policy; |
| 162 |
> |
short int have_zcons_force_policy, have_reset_time; |
| 163 |
|
|
| 164 |
|
}; |
| 165 |
|
|