| 32 |
|
int zconstraint_flag; /* replace the atom types of zconstraint molecules (default=off). */ |
| 33 |
|
int rigidbody_flag; /* add a pseudo COM atom to rigidbody (default=off). */ |
| 34 |
|
int watertype_flag; /* replace the atom type of water model (default=on). */ |
| 35 |
< |
char * selection_arg; /* general selection syntax(now only support select atoms within a specified range). */ |
| 35 |
> |
char * selection_arg; /* general selection syntax. */ |
| 36 |
|
char * originsele_arg; /* select origin. */ |
| 37 |
|
char * refsele_arg; /* select reference. */ |
| 38 |
|
int repeatX_arg; /* The number of images to repeat in the x direction (default='0'). */ |
| 39 |
|
int repeatY_arg; /* The number of images to repeat in the y direction (default='0'). */ |
| 40 |
|
int repeatZ_arg; /* The number of images to repeat in the z direction (default='0'). */ |
| 41 |
+ |
char * gb_arg; /* Replace the Gay-Berne atom with four linear atoms. */ |
| 42 |
+ |
int basetype_flag; /* Convert to base atom type (default=off). */ |
| 43 |
|
|
| 44 |
|
int help_given ; /* Whether help was given. */ |
| 45 |
|
int version_given ; /* Whether version was given. */ |
| 57 |
|
int repeatX_given ; /* Whether repeatX was given. */ |
| 58 |
|
int repeatY_given ; /* Whether repeatY was given. */ |
| 59 |
|
int repeatZ_given ; /* Whether repeatZ was given. */ |
| 60 |
+ |
int gb_given ; /* Whether gb was given. */ |
| 61 |
+ |
int basetype_given ; /* Whether basetype was given. */ |
| 62 |
|
|
| 63 |
|
} ; |
| 64 |
|
|
