Dear Vera, On Wed, Jul 13, 2022 at 10:13:28AM +0200, Vera Pfanzagl wrote: > You write that I should make sure REFMAC reads in the test-set from > the staraniso.mtz and does not replace it with a new one. This > would only be the case if it generates a new test set when I > initially import the reflection file, right? How can I check that > retrospectively with my history-riddled file?
The REFMAC program/binary itself will obviously read an MTZ file exactly as-is when run via refmac5 xyzin your.pdb hklin your.mtz xyzout refmac.pdb hklout refmac.mtz <<e ... some commands ... e But "running REFMAC" can mean very different things when this is done via one of the available interfaces: there might be various preparation steps involved before the actual REFMAC binary is called. Best thing: run e.g. mtzdmp input.mtz -n 100 > tmp.1 mtzdmp output.mtz -n 100 > tmp.2 and compare those two text files (same number of reflections reported, same completeness for test-set flags etc). > PS: the links in [2] are not accurate anymore, the interface of > CCP4i2 export alone already looks completely different and does not > seem to want external processing files. Probably something for wwPDB/CCP4/REFMAC to look into and to provide an update. Cheers Clemens ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
