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 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/
b...@hofkristallamt.org <mailto:b...@hofkristallamt.org>
+1 925 209 7429
+43 676 571 0536
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at the presence of thought
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