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 |