| 132 |
|
int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; } |
| 133 |
|
int getUseSolidThermInt(void) { return useSolidThermInt; } |
| 134 |
|
int getUseLiquidThermInt(void) { return useLiquidThermInt; } |
| 135 |
< |
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
| 135 |
> |
double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
| 136 |
|
double getThermIntK(void) { return thermodynamic_integration_k; } |
| 137 |
|
char* getForceFieldVariant( void ) { return forcefield_variant; } |
| 138 |
< |
char* getForceFieldFileName() { return forcefield_filename;} |
| 138 |
> |
char* getForceFieldFileName() { return forcefield_filename; } |
| 139 |
|
double getDistSpringConst(void) { return therm_int_dist_spring; } |
| 140 |
|
double getThetaSpringConst(void) { return therm_int_theta_spring; } |
| 141 |
|
double getOmegaSpringConst(void) { return therm_int_omega_spring; } |
| 142 |
+ |
double getSurfaceTension(void) { return surface_tension; } |
| 143 |
+ |
bool getPrintPressureTensor(void) { return print_pressure_tensor;} |
| 144 |
+ |
bool getUseUndampedWolf(void) { return useUndampedWolf; } |
| 145 |
+ |
bool getUseDampedWolf(void) { return useDampedWolf; } |
| 146 |
+ |
char* getCutoffPolicy(void) { return cutoffPolicy; } |
| 147 |
+ |
|
| 148 |
|
short int haveDt( void ) { return have_dt; } |
| 149 |
|
short int haveRunTime( void ) { return have_run_time; } |
| 150 |
|
short int haveEnsemble( void ) { return have_ensemble; } |
| 187 |
|
short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
| 188 |
|
short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
| 189 |
|
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
| 190 |
< |
short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
| 190 |
> |
short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
| 191 |
|
short int haveForceFieldFileName(void) { return have_forcefield_filename; } |
| 192 |
< |
short int haveDistSpringConst(void) { return have_dist_spring_constant; } |
| 193 |
< |
short int haveThetaSpringConst(void) { return have_theta_spring_constant; } |
| 194 |
< |
short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
| 192 |
> |
short int haveDistSpringConst(void) { return have_dist_spring_constant; } |
| 193 |
> |
short int haveThetaSpringConst(void) { return have_theta_spring_constant; } |
| 194 |
> |
short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
| 195 |
> |
short int haveSurfaceTension(void) { return have_surface_tension; } |
| 196 |
> |
short int havePrintPressureTensor(void) {return have_print_pressure_tensor;} |
| 197 |
> |
short int haveCutoffPolicy(void) { return have_cutoff_policy; } |
| 198 |
> |
|
| 199 |
|
/* other accessors */ |
| 200 |
|
Component** getComponents( void ) { return components; } |
| 201 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 271 |
|
double therm_int_dist_spring; |
| 272 |
|
double therm_int_theta_spring; |
| 273 |
|
double therm_int_omega_spring; |
| 274 |
+ |
double surface_tension; |
| 275 |
+ |
bool print_pressure_tensor; |
| 276 |
+ |
bool useUndampedWolf; |
| 277 |
+ |
bool useDampedWolf; |
| 278 |
+ |
char cutoffPolicy[100]; |
| 279 |
+ |
|
| 280 |
|
//required arguments |
| 281 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 282 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 303 |
|
short int have_dist_spring_constant; |
| 304 |
|
short int have_theta_spring_constant; |
| 305 |
|
short int have_omega_spring_constant; |
| 306 |
+ |
short int have_surface_tension; |
| 307 |
+ |
short int have_print_pressure_tensor; |
| 308 |
+ |
short int have_cutoff_policy; |
| 309 |
|
}; |
| 310 |
|
|
| 311 |
|
#endif |
