108 |
|
double getDielectric( void ) { return dielectric; } |
109 |
|
double getRcut( void ) { return rcut; } |
110 |
|
double getRsw( void ) { return rsw; } |
111 |
+ |
double getSkinThickness(void) { return skinThickness;} |
112 |
|
int getTempSet( void ) { return tempSet; } |
113 |
|
int getUseInitTime( void ) { return useInitTime; } |
114 |
|
int getUseInitXSstate( void ) { return useInitXSstate; } |
115 |
|
double getOrthoBoxTolerance(void) { return orthoBoxTolerance; } |
116 |
|
int getPBC( void ) { return usePBC; } |
116 |
– |
int getUseRF( void ) { return useRF; } |
117 |
|
char* getMixingRule( void) { return mixingRule; } |
118 |
|
double getZconsTime(void) { return zcons_time; } |
119 |
|
double getZconsTol(void) { return zcons_tol; } |
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; } |
144 |
> |
char* getElectrostaticSummationMethod(void) { return electrostaticSummationMethod; } |
145 |
> |
double getDampingAlpha(void) { return dampingAlpha; } |
146 |
|
char* getCutoffPolicy(void) { return cutoffPolicy; } |
147 |
+ |
bool getCompressDumpFile(void) { return compressDumpFile;} |
148 |
|
|
149 |
|
short int haveDt( void ) { return have_dt; } |
150 |
|
short int haveRunTime( void ) { return have_run_time; } |
187 |
|
short int haveMinLSTol(void) { return have_minimizer_ls_tol; } |
188 |
|
short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
189 |
|
short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
190 |
< |
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
190 |
> |
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
191 |
|
short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
192 |
|
short int haveForceFieldFileName(void) { return have_forcefield_filename; } |
193 |
|
short int haveDistSpringConst(void) { return have_dist_spring_constant; } |
195 |
|
short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
196 |
|
short int haveSurfaceTension(void) { return have_surface_tension; } |
197 |
|
short int havePrintPressureTensor(void) {return have_print_pressure_tensor;} |
198 |
+ |
short int haveElectrostaticSummationMethod(void) {return have_electro_sum_method;} |
199 |
+ |
short int haveDampingAlpha(void) { return have_damping_alpha; } |
200 |
|
short int haveCutoffPolicy(void) { return have_cutoff_policy; } |
201 |
+ |
short int haveCompressDumpfile(void) { return have_compress_dumpfile; } |
202 |
+ |
short int haveSkinThickness(void) {return have_skin_thickness; } |
203 |
|
|
204 |
|
/* other accessors */ |
205 |
|
Component** getComponents( void ) { return components; } |
242 |
|
double thermal_time; |
243 |
|
double rcut; |
244 |
|
double rsw; |
245 |
+ |
double skinThickness; |
246 |
|
double dielectric; |
247 |
|
int tempSet; |
248 |
|
int useInitTime; |
249 |
|
int useInitXSstate; |
250 |
|
int usePBC; |
245 |
– |
int useRF; |
251 |
|
double q_mass; |
252 |
|
double tau_thermostat; |
253 |
|
double tau_barostat; |
278 |
|
double therm_int_omega_spring; |
279 |
|
double surface_tension; |
280 |
|
bool print_pressure_tensor; |
281 |
< |
bool useUndampedWolf; |
282 |
< |
bool useDampedWolf; |
281 |
> |
char electrostaticSummationMethod[100]; |
282 |
> |
double dampingAlpha; |
283 |
|
char cutoffPolicy[100]; |
284 |
+ |
bool compressDumpFile; |
285 |
|
|
286 |
|
//required arguments |
287 |
|
short int have_force_field, have_n_components, have_target_temp; |
311 |
|
short int have_omega_spring_constant; |
312 |
|
short int have_surface_tension; |
313 |
|
short int have_print_pressure_tensor; |
314 |
+ |
short int have_electro_sum_method; |
315 |
+ |
short int have_damping_alpha; |
316 |
|
short int have_cutoff_policy; |
317 |
+ |
short int have_compress_dumpfile; |
318 |
+ |
short int have_skin_thickness; |
319 |
|
}; |
320 |
|
|
321 |
|
#endif |