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Scaling with SCALA (or better: aimless): Difference between revisions
Scaling with SCALA (or better: aimless) (view source)
Revision as of 11:27, 19 November 2007
, 19 November 2007no edit summary
(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 ...) |
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labout F=FP SIGF=SIGFP DANO=DANO_sulf SIGDANO=SIGDANO_sulf | labout F=FP SIGF=SIGFP DANO=DANO_sulf SIGDANO=SIGDANO_sulf | ||
end-trunc | end-trunc | ||
The equivalent XDSCONV.INP (because scaling is already performed in CORRECT) would be just: | |||
INPUT_FILE=XDS_ASCII.HKL XDS_ASCII 50 1 | |||
OUTPUT_FILE=temp.hkl CCP4 FRIEDEL'S_LAW=FALSE | |||
(XDSCONV picks up space group and cell parameters from XDS_ASCII.HKL.) After running XDSCONV one would then run | |||
f2mtz HKLOUT temp.mtz<F2MTZ.INP | |||
cad HKLIN1 temp.mtz HKLOUT junk_truncated.mtz<<EOF | |||
LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO | |||
LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO_sulf E4=SIGDANO_sulf | |||
END | |||
EOF | |||