paulscherrerinstitute / pyzebra

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format of FULLPROF output files #52

Closed rsibille-psi closed 1 year ago

rsibille-psi commented 1 year ago

In .comm files exported from the 'ccl integrate' and 'ccl compare' tabs, the first column (a label for the number of the reflection in the file) should start from 1 instead of 0 at the moment.

ivan-usov commented 1 year ago

Hi @rsibille-psi , I can see that the first column in .comm files is a scan number taken from ccl/dat files and it starts from 1, i.e.:

.comm file:
     1   2  -2   1  11820.35    359.14   32.61   16.31  117.95  168.97
     2   2   0   1   9211.22    260.99   32.61   16.31  141.03   98.15
     3   0  -2   1  10319.26    410.16   32.61   16.31  158.89 -155.78
     4   3  -2   0   5727.40    133.91   34.83   17.42  102.89    6.85
     5   3  -1   0   5226.74     95.06   34.83   17.42  121.19   41.85

Where is that label for the number of the reflection in the file?

rsibille-psi commented 1 year ago

Hi Ivan,

Yes it seems that this has changed last year with Nicos, so that now the scan number in ccl files starts from 0 (python...) while it started with 1 for files generated by SICS. Our suggestion is that, if a scan number is zero, pyzebra should just change that 0 and write a 1, without renumbering the entire series. Thanks.

Best wishes,

Romain

ivan-usov commented 1 year ago

The test server should contain a fix now, so if the scan number in a ccl file starts from 0, it's index during processing will be changed to 1 (it basically means that there will always be two scans with an index 1 in such cases).

I though to wait for #51 to be fixed fully before updating the main server, but let me know if it will take longer, so we can do it maybe already now.