| 34 |
|
int rigidbody_flag; /* add a pseudo COM atom to rigidbody (default=off). */ |
| 35 |
|
int watertype_flag; /* replace the atom type of water model (default=on). */ |
| 36 |
|
char ** ignore_arg; /* ignore the atom types. */ |
| 37 |
< |
char * selection_arg; /* general selection syntax:\n |
| 38 |
< |
select DMPC -- select DMPC molecule\n \ |
| 39 |
< |
select DMPC.* -- select all atoms and all rigidbodies belong to DMPC molecule\n \ |
| 40 |
< |
select 5 -- select stuntdobule whose global index is 5\n \ |
| 41 |
< |
select within (5.0, HDP or PO4) -- select stuntdoubles which is within 5 A to HDP or PO4\n \ |
| 42 |
< |
select DMPC.DMPC_RB_*.* --select atoms belong to rigid body inside DMPC molecule . */ |
| 37 |
> |
char * selection_arg; /* general selection syntax(now only support select atoms within a specified range). */ |
| 38 |
> |
char * originsele_arg; /* select origin. */ |
| 39 |
> |
char * refsele_arg; /* select reference. */ |
| 40 |
|
int repeatX_arg; /* The number of images to repeat in the x direction (default='0'). */ |
| 41 |
|
int repeatY_arg; /* The number of images to repeat in the y direction (default='0'). */ |
| 42 |
|
int repeatZ_arg; /* The number of images to repeat in the z direction (default='0'). */ |
| 54 |
|
int watertype_given ; /* Whether watertype was given. */ |
| 55 |
|
int ignore_given ; /* Whether ignore was given. */ |
| 56 |
|
int selection_given ; /* Whether selection was given. */ |
| 57 |
+ |
int originsele_given ; /* Whether originsele was given. */ |
| 58 |
+ |
int refsele_given ; /* Whether refsele was given. */ |
| 59 |
|
int repeatX_given ; /* Whether repeatX was given. */ |
| 60 |
|
int repeatY_given ; /* Whether repeatY was given. */ |
| 61 |
|
int repeatZ_given ; /* Whether repeatZ was given. */ |
