| 71 |
|
double getZconsTol(void) { return zcons_tol;} |
| 72 |
|
char* getZconsForcePolicy(void) { return zconsForcePolicy;} |
| 73 |
|
int getSeed(void) { return seed;} |
| 74 |
+ |
double getLJrcut(void) { return LJrcut;} |
| 75 |
+ |
|
| 76 |
+ |
char* getMinimizer(void) { return minimizer_name;} |
| 77 |
+ |
int getMinMaxIter(void) {return minimizer_maxiteration;} |
| 78 |
+ |
int getMinWriteFrq(void) {return minimizer_writefrq;} |
| 79 |
+ |
int getMinResetFrq(void) {return minimizer_resetfrq;} |
| 80 |
+ |
double getMinFTol(void) {return minimizer_ftol;} |
| 81 |
+ |
double getMinGTol(void) {return minimizer_gtol;} |
| 82 |
+ |
double getMinLSTol(void) {return minimizer_ls_tol;} |
| 83 |
+ |
int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;} |
| 84 |
|
|
| 85 |
+ |
|
| 86 |
|
short int haveInitialConfig( void ) { return have_initial_config; } |
| 87 |
|
short int haveFinalConfig( void ) { return have_final_config; } |
| 88 |
|
short int haveNMol( void ) { return have_n_mol; } |
| 108 |
|
short int haveZconsTol(void) { return have_zcons_tol;} |
| 109 |
|
short int haveZconsForcePolicy(void){ return have_zcons_force_policy;} |
| 110 |
|
short int haveSeed(void) { return have_seed;} |
| 111 |
+ |
short int haveLJrcut(void) { return have_ljrcut;} |
| 112 |
+ |
short int haveMinimizer(void) { return have_minimizer;} |
| 113 |
+ |
short int haveMinMaxIter(void) {return have_minimizer_maxiteration;} |
| 114 |
+ |
short int haveMinWriteFrq(void) {return have_minimizer_writefrq;} |
| 115 |
+ |
short int haveMinResetFrq(void) {return have_minimizer_resetfrq;} |
| 116 |
+ |
short int haveMinFTol(void) {return have_minimizer_ftol;} |
| 117 |
+ |
short int haveMinGTol(void) {return have_minimizer_gtol;} |
| 118 |
+ |
short int haveMinLSTol(void) {return have_minimizer_ls_tol;} |
| 119 |
+ |
short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;} |
| 120 |
|
/* other accessors */ |
| 121 |
|
Component** getComponents( void ) { return components; } |
| 122 |
|
ZconStamp** getZconStamp( void ) { return zConstraints; } |
| 172 |
|
double zcons_tol; |
| 173 |
|
char zconsForcePolicy[100]; |
| 174 |
|
int seed; |
| 175 |
< |
|
| 175 |
> |
double LJrcut; |
| 176 |
> |
char minimizer_name[100]; |
| 177 |
> |
int minimizer_maxiteration; |
| 178 |
> |
int minimizer_writefrq; |
| 179 |
> |
int minimizer_resetfrq; |
| 180 |
> |
double minimizer_ftol; |
| 181 |
> |
double minimizer_gtol; |
| 182 |
> |
double minimizer_ls_tol; |
| 183 |
> |
int minimizer_ls_maxiteration; |
| 184 |
|
//required arguments |
| 185 |
|
short int have_force_field, have_n_components, have_target_temp; |
| 186 |
|
short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
| 192 |
|
short int have_tempSet, have_thermal_time, have_est, have_q_mass; |
| 193 |
|
short int have_tau_thermostat, have_tau_barostat; |
| 194 |
|
short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
| 195 |
< |
short int have_zcons_tol, have_seed; |
| 195 |
> |
short int have_zcons_tol, have_seed, have_ljrcut; |
| 196 |
|
short int have_zcons_force_policy, have_reset_time; |
| 197 |
< |
|
| 197 |
> |
short int have_minimizer, have_minimizer_maxiteration; |
| 198 |
> |
short int have_minimizer_writefrq, have_minimizer_resetfrq; |
| 199 |
> |
short int have_minimizer_ftol, have_minimizer_gtol; |
| 200 |
> |
short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
| 201 |
|
}; |
| 202 |
|
|
| 203 |
|
#endif |
