| 71 |
|
double getZconsTol(void) { return zcons_tol;} |
| 72 |
|
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
| 73 |
|
int getSeed(void) { return seed;} |
| 74 |
+ |
double getLJrcut(void) { return LJrcut;} |
| 75 |
|
|
| 76 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
| 77 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
| 98 |
|
short int haveZconsTol(void) { return have_zcons_tol;} |
| 99 |
|
short int haveZconsForcePolicy(void){ return have_zcons_force_policy;} |
| 100 |
|
short int haveSeed(void) { return have_seed;} |
| 101 |
+ |
short int haveLJrcut(void) { return have_ljrcut;} |
| 102 |
|
/* other accessors */ |
| 103 |
|
Component** getComponents( void ) { return components; } |
| 104 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 154 |
|
double zcons_tol; |
| 155 |
|
char zconsForcePolicy[100]; |
| 156 |
|
int seed; |
| 157 |
+ |
double LJrcut; |
| 158 |
|
|
| 159 |
|
//required arguments |
| 160 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 167 |
|
short int have_tempSet, have_thermal_time, have_est, have_q_mass; |
| 168 |
|
short int have_tau_thermostat, have_tau_barostat; |
| 169 |
|
short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
| 170 |
< |
short int have_zcons_tol, have_seed; |
| 170 |
> |
short int have_zcons_tol, have_seed, have_ljrcut; |
| 171 |
|
short int have_zcons_force_policy, have_reset_time; |
| 172 |
|
|
| 173 |
|
}; |
