Hello Joe,
You're either going to have to supply your script with something like a
.sca file and extract unit cell and space group from it, or you'll have
to supply those values on the command line.
First option in csh, apropos Jan's script:
#!/bin/csh -f
#
# run as "./phils_script1.csh dumm
At this point you do have the scalepack2mtz output file (BTW,
imosflm/aimless is wholeheartedly recommended by this convert), and you
can easily extract all the info from there. There is mtzdmp, of course,
but it's easier to parse the actual mtz file (hey, the records are
actually text). Like so:
Looks like my signature messed up the script too...
scalepack2mtz hklin test.sca hklout test.mtz << eof eof
^^^
board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Tim Gruene
Sent: Thursday, May 09, 2013 4:26 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] question about CCP4 scripts
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Hash: SHA1
Dear Joe,
most ccp4 programs make use of space group and cell informat
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Dear Joe,
most ccp4 programs make use of space group and cell information if
present in the input file. The script you list below does not have an
input file (apparently it creates a dummy mtz-file with only a list of
Miller indices), so there is noth
Hi Joe,
this line of code for csh/tcsh is awfully rickety-raggedy, it does the trick
though.
Jan
setenv spacegroup P3121
setenv noresidues 350
setenv lambda 1.5418
set unitcell = `head -3 ../hkl/output.sca | tail -1 | cut -b 4-60`
scalepack2mtz \
hklin ../hkl/output.sca \
hklout ./${datase
Hi All,
I am trying to write a shell script to streamline a few steps, one of which
is Unique, see below. As you can see, this program requires symmetry and
cell parameters. In CCP4 GUI Scalepack2mtz, these info are automatically
extracted from .sca file (first two lines). But I don't know if
