| 134 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
| 135 |
|
usePBC = 1; //default periodic boundry conditions to on |
| 136 |
|
useRF = 0; |
| 137 |
< |
useInitTime = 1; // default to pull init time from the init file |
| 138 |
< |
useInitXSstate = 1; // default to pull the extended state from the init file |
| 137 |
> |
useInitTime = 0; // default to pull init time from the init file |
| 138 |
> |
useInitXSstate = 0; // default to pull the extended state from the init file |
| 139 |
|
orthoBoxTolerance = 1E-6; |
| 140 |
|
|
| 141 |
|
have_force_field = 0; |
| 175 |
|
have_zcons_using_smd = 0; |
| 176 |
|
have_seed = 0; |
| 177 |
|
have_ljrcut = 0; |
| 178 |
+ |
have_minimizer = 0; |
| 179 |
+ |
have_minimizer_maxiteration = 0; |
| 180 |
+ |
have_minimizer_writefrq = 0; |
| 181 |
+ |
have_minimizer_stepsize = 0; |
| 182 |
+ |
have_minimizer_ftol = 0; |
| 183 |
+ |
have_minimizer_gtol = 0; |
| 184 |
+ |
have_minimizer_ls_tol = 0; |
| 185 |
+ |
have_minimizer_ls_maxiteration = 0; |
| 186 |
+ |
|
| 187 |
|
|
| 188 |
|
} |
| 189 |
|
|
| 1664 |
|
strcat( err, "\t->targetTemp\n" ); |
| 1665 |
|
have_err= 1; |
| 1666 |
|
} |
| 1658 |
– |
|
| 1667 |
|
|
| 1668 |
|
if(!have_minimizer) |
| 1669 |
|
if( !have_ensemble ){ |
