Hi Bernhard
I don’t know how you actually calculated your map. But it seems as thus it is
not following the conventional requirement for the FFT calculation, with
regards to the order of the map’s axes (<fast>, <medium>, <slow>, which must be
some permutation of X Y Z). This shouldn’t normally happen, except if some
non-standard axis choosing was made (even not on purpose).
mapdump mapin your.map
will tell you which axis order your map file has, look for the line:
Fast, medium, slow axes ......................... Y X Z (or whatever
it says…should be Y X Z for C2221, if I recall correctly, double check)
Option 1.
In ccp4i map & mask utilities, go to the clipper utilities ("map to structure
factors”), I believe clipper doesn’t care about axis order!
Option 2.
If for some reason you need to stick to sfall, you could try using mapmask for
axis shifting.
If I recall correctly (but please check if what you eventually get as output
makes sense!) :
$mapmask MAPIN original.map MAPOUT shifted.map <<eof
axis Y X Z
mode mapin
eof
(the rationale behind that particular, fixed axis order, comes from fft : YXZ
is the appropriate order for those SGs which have rotation axes along c, and
are best output with z-sections (i.e. all space-groups with space-group number
greater than 18 (P21212)…SGs 16, 17 & 18 together with monoclinics and P1, use
Z,X,Y, which gives y-sections).
hth
Alejandro
> On May 14, 2020, at 5:44 PM, Bernhard Rupp <hofkristall...@gmail.com> 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/ <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
> ------------------------------------------------------
>
>
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