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 getTargetStress(void) {return target_stress; } |
142 |
> |
double getSurfaceTension(void) { return surface_tension; } |
143 |
> |
bool getPrintPressureTensor(void) { return print_pressure_tensor;} |
144 |
> |
char* getCoulombicCorrection(void) { return coulombicCorrection; } |
145 |
> |
double getDampingAlpha(void) { return dampingAlpha; } |
146 |
> |
char* getCutoffPolicy(void) { return cutoffPolicy; } |
147 |
|
|
148 |
|
short int haveDt( void ) { return have_dt; } |
149 |
|
short int haveRunTime( void ) { return have_run_time; } |
186 |
|
short int haveMinLSTol(void) { return have_minimizer_ls_tol; } |
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; } |
189 |
> |
short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
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; } |
195 |
< |
short int haveTargetStress(void) { return have_targetstress; } |
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 haveCoulombicCorrection(void) {return have_coulombic_correction;} |
198 |
> |
short int haveDampingAlpha(void) { return have_damping_alpha; } |
199 |
> |
short int haveCutoffPolicy(void) { return have_cutoff_policy; } |
200 |
> |
|
201 |
|
/* other accessors */ |
202 |
|
Component** getComponents( void ) { return components; } |
203 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
273 |
|
double therm_int_dist_spring; |
274 |
|
double therm_int_theta_spring; |
275 |
|
double therm_int_omega_spring; |
276 |
< |
double target_stress; |
276 |
> |
double surface_tension; |
277 |
> |
bool print_pressure_tensor; |
278 |
> |
char coulombicCorrection[100]; |
279 |
> |
double dampingAlpha; |
280 |
> |
char cutoffPolicy[100]; |
281 |
|
|
282 |
|
//required arguments |
283 |
|
short int have_force_field, have_n_components, have_target_temp; |
305 |
|
short int have_dist_spring_constant; |
306 |
|
short int have_theta_spring_constant; |
307 |
|
short int have_omega_spring_constant; |
308 |
< |
short int have_targetstress; |
308 |
> |
short int have_surface_tension; |
309 |
> |
short int have_print_pressure_tensor; |
310 |
> |
short int have_coulombic_correction; |
311 |
> |
short int have_damping_alpha; |
312 |
> |
short int have_cutoff_policy; |
313 |
|
}; |
314 |
|
|
315 |
|
#endif |