[phenixbb] free R test or work set flag value

[Nathaniel Echols]

On Thu, Mar 24, 2011 at 12:55 PM, Bryan Lepore <bryanlepore at gmail.com> wrote:
> test =1
> work = anything except for 1
>
>>  but the work set (when assigned by Phenix) is 0.
>
> then if the test set has numbers other than 1 or 0 (e.g. from ccp4 -
> see link below) i take this to mean they are neither work nor free
> (i.e. Kleywegt's R_sleep) ... IIUC....

No:

- If there are only two values in the R-free column, it will use
whichever is less common as the test set.  For Phenix (or CNS), this
will mean 1 is test, 0 is work, but you could reverse this and it will
still figure out what to do automatically.  (SHELXL uses work=1,
test=-1, but Phenix should be fine with this too.)
- If there are more than three values in the R-free column, and the
values are a continuous integer range, it will default to using the
minimum value as the test set, and everything else is the work set.
- Just based on looking at the code, it looks like it will not handle
R-free columns with exactly three values.  Not sure why this is.

I don't think it's currently possible to flag a set of reflections as
neither work or test, although this might be a good idea for the
future.

-Nat