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Scaling with SCALA (or better: aimless): Difference between revisions
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Scaling with SCALA (or better: aimless) (view source)
Revision as of 15:17, 22 February 2008
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== Using combat == | |||
An example script to convert XDS_ASCII.HKL into a [http://www.ccp4.ac.uk CCP4] multi-record MTZ file is: | An example script to convert XDS_ASCII.HKL into a [http://www.ccp4.ac.uk CCP4] multi-record MTZ file is: | ||
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In this way one gets the well-known outputs of [http://www.ccp4.ac.uk/html/scala.html SCALA] and [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE], and the MTZ file junk_truncated.mtz . | In this way one gets the well-known outputs of [http://www.ccp4.ac.uk/html/scala.html SCALA] and [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE], and the MTZ file junk_truncated.mtz . | ||
== Using pointless == | |||
Another way of going from a XDS formatted reflection file to a multi-record MTZ file (suitable for SCALA and TRUNCATE, but not directly for structure solution) is via the [http://www.ccp4.ac.uk/prerelease_page.php#pointless pointless] program by [ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ Phil Evans]: | Another way of going from a XDS formatted reflection file to a multi-record MTZ file (suitable for SCALA and TRUNCATE, but not directly for structure solution) is via the [http://www.ccp4.ac.uk/prerelease_page.php#pointless pointless] program by [ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ Phil Evans]: | ||
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Note: another program to work with those multi-record MTZ files is [http://www.ccp4.ac.uk/dist/html/reindex.html REINDEX]. | Note: another program to work with those multi-record MTZ files is [http://www.ccp4.ac.uk/dist/html/reindex.html REINDEX]. | ||
== Using xdsconv to get the MTZ file directly (i.e. circumventing SCALA) == | |||
The XDSCONV way of obtaining a MTZ file would be just: | |||
INPUT_FILE=XDS_ASCII.HKL | |||
INCLUDE_RESOLUTION_RANGE=50 1 ! optional | |||
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_xdsconv.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 | |||