6 Jul
2019
6 Jul
'19
1:14 p.m.
Hi, wwpdb onedep recently rejected a file that I had manipulated (but not validated, I admit) in IOTBX. The error was "duplicate categories", or a similar complaint. I had added _reflns.* items related to data processing to a phenix.refine cif file that already included a _reflns.B_iso_Wilson_estimate. Merely running sort() on the relevant block made the error go away, but who knows what side effects there may have been. Does the CCTBX ecosystem provide some higher-level management of cif categories? Thanks. Wolfram
2023
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2023
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wtempel