diff --git a/docs/RUGNUX_INTEGRATION.md b/docs/RUGNUX_INTEGRATION.md index 0bcf2b6c6..5ecc41909 100644 --- a/docs/RUGNUX_INTEGRATION.md +++ b/docs/RUGNUX_INTEGRATION.md @@ -58,9 +58,14 @@ H H H J Q K M K M F Q G L G L ``` `F` is the French–Wilson amplitude. The header carries the determined space group, the refined cell -and the wavelength, on a dataset of its own behind the reserved `HKL_base` — so `mtzinfo` and -`mtzdmp` report the wavelength the data were collected at, and a program that takes *f′*/*f″* from -the file is given the right edge. The Bijvoet columns are present on any rotation merge, with or +and the wavelength, on a dataset of its own behind the reserved `HKL_base`, which is where the MTZ +format puts them. Older rugnux wrote the data on dataset 0, the id reserved for `HKL_base`, and +CCP4's `mtzinfo` then reported its 1.54187 Å (Cu Kα) default instead of the real wavelength — every +other reader tried, `mtzdmp`, `truncate`, `ctruncate`, gemmi, iotbx and `phenix.xtriage`, recovered +the true value from those files as well, so the effect was confined to that one report. Note that +`_unmerged.mtz` still reads 1.54187 under `mtzinfo` and is not wrong: its columns sit on +`HKL_base` deliberately, as POINTLESS expects, and the wavelength AIMLESS and POINTLESS read is the +per-batch one, which is correct. The Bijvoet columns are present on any rotation merge, with or without `-A`; a stills merge has no Bijvoet split and the file then stops after `F SIGF FreeR_flag`. There is deliberately **no `DANO`/`SIGDANO`** pair, the anomalous difference columns a CCP4 merged