| 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; } |
| 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; } |
| 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; |
| 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; |
| 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 |