| 129 |
|
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
| 130 |
|
double getThermIntK(void) { return thermodynamic_integration_k; } |
| 131 |
|
char* getForceFieldVariant( void ) { return forcefield_variant; } |
| 132 |
< |
|
| 132 |
> |
char* getForceFieldFileName() { return forcefield_filename;} |
| 133 |
|
short int haveDt( void ) { return have_dt; } |
| 134 |
|
short int haveRunTime( void ) { return have_run_time; } |
| 135 |
|
short int haveEnsemble( void ) { return have_ensemble; } |
| 173 |
|
short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
| 174 |
|
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
| 175 |
|
short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
| 176 |
< |
|
| 176 |
> |
short int haveForceFieldFileName(void) { return have_forcefield_filename; } |
| 177 |
|
/* other accessors */ |
| 178 |
|
Component** getComponents( void ) { return components; } |
| 179 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 246 |
|
double thermodynamic_integration_lambda; |
| 247 |
|
double thermodynamic_integration_k; |
| 248 |
|
char forcefield_variant[100]; |
| 249 |
< |
|
| 249 |
> |
char forcefield_filename[100]; |
| 250 |
|
//required arguments |
| 251 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 252 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 269 |
|
short int have_thermodynamic_integration_lambda; |
| 270 |
|
short int have_thermodynamic_integration_k; |
| 271 |
|
short int have_forcefield_variant; |
| 272 |
+ |
short int have_forcefield_filename; |
| 273 |
|
}; |
| 274 |
|
|
| 275 |
|
#endif |
