Scaling with SCALA (or better: aimless): Difference between revisions
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(New page: An example script to convert XDS_ASCII.HKL into a multi-record MTZ file is: #!/bin/csh -f # # Scale data from XDS # combat hklin XDS_ASCII.HKL hklout junk.mtz << end-combat MONITOR ...) |
(No difference)
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Revision as of 10:16, 19 November 2007
An example script to convert XDS_ASCII.HKL into a multi-record MTZ file is:
#!/bin/csh -f
#
# Scale data from XDS
#
combat hklin XDS_ASCII.HKL hklout junk.mtz << end-combat
MONITOR 10000
INPUT XDSASCII
ADDBATCH 200 # optional: modify batch numbers
TITLE Test combat
NAME PROJECT myproject CRYSTAL mycrystal DATASET native
END
end-combat
sortmtz hklout junk_sort.mtz << end-sort
H K L M/ISYM BATCH I SIGI
junk.mtz
end-sort
scala hklin junk_sort.mtz hklout junk_scaled.mtz << end-scale
# scale using default parameters
run 1 batch 1 to 1000
scales rotation spacing 5 bfactor off
anomalous on
end-scala
truncate hklin junk_scaled.mtz \
hklout junk_truncated.mtz <<end-trunc
anomalous yes
nresidue 1049
labout F=FP SIGF=SIGFP DANO=DANO_sulf SIGDANO=SIGDANO_sulf
end-trunc