| 113 |
|
int getUseInitXSstate( void ) { return useInitXSstate; } |
| 114 |
|
double getOrthoBoxTolerance(void) { return orthoBoxTolerance; } |
| 115 |
|
int getPBC( void ) { return usePBC; } |
| 116 |
– |
int getUseRF( void ) { return useRF; } |
| 116 |
|
char* getMixingRule( void) { return mixingRule; } |
| 117 |
|
double getZconsTime(void) { return zcons_time; } |
| 118 |
|
double getZconsTol(void) { return zcons_tol; } |
| 140 |
|
double getOmegaSpringConst(void) { return therm_int_omega_spring; } |
| 141 |
|
double getSurfaceTension(void) { return surface_tension; } |
| 142 |
|
bool getPrintPressureTensor(void) { return print_pressure_tensor;} |
| 143 |
< |
char* getCoulombicCorrection(void) { return coulombicCorrection; } |
| 143 |
> |
char* getElectrostaticSummationMethod(void) { return electrostaticSummationMethod; } |
| 144 |
|
double getDampingAlpha(void) { return dampingAlpha; } |
| 145 |
|
char* getCutoffPolicy(void) { return cutoffPolicy; } |
| 146 |
|
|
| 193 |
|
short int haveOmegaSpringConst(void) { return have_omega_spring_constant; } |
| 194 |
|
short int haveSurfaceTension(void) { return have_surface_tension; } |
| 195 |
|
short int havePrintPressureTensor(void) {return have_print_pressure_tensor;} |
| 196 |
< |
short int haveCoulombicCorrection(void) {return have_coulombic_correction;} |
| 196 |
> |
short int haveElectrostaticSummationMethod(void) {return have_electro_sum_method;} |
| 197 |
|
short int haveDampingAlpha(void) { return have_damping_alpha; } |
| 198 |
|
short int haveCutoffPolicy(void) { return have_cutoff_policy; } |
| 199 |
|
|
| 243 |
|
int useInitTime; |
| 244 |
|
int useInitXSstate; |
| 245 |
|
int usePBC; |
| 247 |
– |
int useRF; |
| 246 |
|
double q_mass; |
| 247 |
|
double tau_thermostat; |
| 248 |
|
double tau_barostat; |
| 273 |
|
double therm_int_omega_spring; |
| 274 |
|
double surface_tension; |
| 275 |
|
bool print_pressure_tensor; |
| 276 |
< |
char coulombicCorrection[100]; |
| 276 |
> |
char electrostaticSummationMethod[100]; |
| 277 |
|
double dampingAlpha; |
| 278 |
|
char cutoffPolicy[100]; |
| 279 |
|
|
| 305 |
|
short int have_omega_spring_constant; |
| 306 |
|
short int have_surface_tension; |
| 307 |
|
short int have_print_pressure_tensor; |
| 308 |
< |
short int have_coulombic_correction; |
| 308 |
> |
short int have_electro_sum_method; |
| 309 |
|
short int have_damping_alpha; |
| 310 |
|
short int have_cutoff_policy; |
| 311 |
|
}; |