27 |
|
char * input_arg; /* input dump file. */ |
28 |
|
char * output_arg; /* output file name. */ |
29 |
|
int frame_arg; /* print every n frame (default='1'). */ |
30 |
– |
int dipole_flag; /* print the dipole moments (default=off). */ |
30 |
|
int water_flag; /* skip the the waters (default=off). */ |
31 |
|
int periodicBox_flag; /* map to the periodic box (default=off). */ |
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 ** ignore_arg; /* ignore the atom types. */ |
37 |
< |
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. */ |
46 |
|
int input_given ; /* Whether input was given. */ |
47 |
|
int output_given ; /* Whether output was given. */ |
48 |
|
int frame_given ; /* Whether frame was given. */ |
49 |
– |
int dipole_given ; /* Whether dipole was given. */ |
49 |
|
int water_given ; /* Whether water was given. */ |
50 |
|
int periodicBox_given ; /* Whether periodicBox was given. */ |
51 |
|
int zconstraint_given ; /* Whether zconstraint was given. */ |
52 |
|
int rigidbody_given ; /* Whether rigidbody was given. */ |
53 |
|
int watertype_given ; /* Whether watertype was given. */ |
55 |
– |
int ignore_given ; /* Whether ignore 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. */ |
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 |
|
|