| 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 |
> |
int basetype_flag; /* using base atom type (default=off). */ |
| 36 |
> |
char * selection_arg; /* general selection syntax. */ |
| 37 |
|
char * originsele_arg; /* select origin. */ |
| 38 |
|
char * refsele_arg; /* select reference. */ |
| 39 |
|
int repeatX_arg; /* The number of images to repeat in the x direction (default='0'). */ |
| 50 |
|
int zconstraint_given ; /* Whether zconstraint was given. */ |
| 51 |
|
int rigidbody_given ; /* Whether rigidbody was given. */ |
| 52 |
|
int watertype_given ; /* Whether watertype was given. */ |
| 53 |
+ |
int basetype_given ; /* Whether basetype was given. */ |
| 54 |
|
int selection_given ; /* Whether selection was given. */ |
| 55 |
|
int originsele_given ; /* Whether originsele was given. */ |
| 56 |
|
int refsele_given ; /* Whether refsele was given. */ |
