Oh…maybe I suggested the wrong order then (Y X Z - for SG 20) ? …I do realize YXZ is not an XYZ cyclic permutation (whereas ZXY is)…I dug it from an old script of mine, so now rechecked the FFT doc …but yes, FFT says that Y X Z is the std axis ordering for SGs higher-than 18…I’m probably missing something silly here (any clue James?)
Best, ale > On May 14, 2020, at 6:45 PM, James Holton <jmhol...@lbl.gov> wrote: > > Use mapmask first: > > echo axis Z X Y |\ > mapmask mapin1 old.map mapout new.map > > For reasons I'm sure made sense at one time, sfall does not seem to know how > to automatically re-order the map axes. > > Also, it is generally a good idea to expand to P1 first, and use "SFSG 1" in > sfall. There are still some "gotcha" space groups in the SFALL code for > density near cell edges. I can't remember which ones now because years ago I > started using SFSG 1 and the problem went away. > > -James Holton > MAD Scientist > > > On 5/14/2020 1:44 PM, Bernhard Rupp wrote: >> Hi Fellows, >> >> I am failing on conversion of a ccp4 map to mtz using Sfall >> >> I provide as a scale reference a mtz with FP SIGFP and R free >> >> All cell constants and SG 20 and map headers seem to agree. >> >> But I receive following warning: >> >> *** WARNING - your map spacegroup is different to the program default one *** >> >> and later >> >> >>>>>> CCP4 library signal library_file:Cannot <file:///Cannot> open file >> >>>>>> (Warning) >> raised in tmpfile() failed, opening normal file instead. <<<<<< >> INPUT X USED AS X >> INPUT Y USED AS Z >> INPUT Z USED AS Y >> >> Which then leads to the imho - given above- justified complaint: >> >> Check map header agrees with fixed requirements for SFcalc for this >> spacegroup. >> Check Nxyz 180 200 120 180 200 120 >> >> Check map header agrees with fixed requirements for SFcalc for this >> spacegroup. >> Check Iuvw 3 2 1 3 1 2 >> <B><FONT COLOR="#FF0000"> >> SFALL: **** Fatal disagreement between input info and map header >> >> How do I fix this ? >> >> In principle all the information is there to do the job… >> >> Many thx, BR >> ------------------------------------------------------ >> Bernhard Rupp >> Crystallographiae Vindicis Militum Ordo >> http://www.hofkristallamt.org/ <http://www.hofkristallamt.org/> >> b...@hofkristallamt.org <mailto:b...@hofkristallamt.org> >> +1 925 209 7429 >> +43 676 571 0536 >> ------------------------------------------------------ >> Many plausible ideas vanish >> at the presence of thought >> ------------------------------------------------------ >> >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 >> <https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1> > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > <https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1> ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
