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* 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; } |
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; } |
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; } |
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 */ |
275 |
|
double therm_int_omega_spring; |
276 |
|
double surface_tension; |
277 |
|
bool print_pressure_tensor; |
278 |
< |
bool useUndampedWolf; |
279 |
< |
bool useDampedWolf; |
278 |
> |
char coulombicCorrection[100]; |
279 |
> |
double dampingAlpha; |
280 |
|
char cutoffPolicy[100]; |
281 |
|
|
282 |
|
//required arguments |
307 |
|
short int have_omega_spring_constant; |
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 |
|
|