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Scaling with SCALA (or better: aimless): Difference between revisions
Scaling with SCALA (or better: aimless) (view source)
Revision as of 08:51, 6 March 2008
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An example script to convert XDS_ASCII.HKL into a [http://www.ccp4.ac.uk CCP4] multi-record MTZ file is: | An example script (contributed by Clemens Vonrhein) to convert XDS_ASCII.HKL into a [http://www.ccp4.ac.uk CCP4] multi-record MTZ file is: | ||
#!/bin/csh -f | #!/bin/csh -f | ||
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== Using pointless == | == Using pointless == | ||
A better 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 which requires single-record MTZ files) is via the [[pointless]] program | |||
(see also "[ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/prerelease/runningpointlessandscala.pdf Running Pointless and Scala]"): | (see also "[ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/prerelease/runningpointlessandscala.pdf Running Pointless and Scala]"). This way is better (according to PRE), but pointless has only been made available recently (and one needs the latest version of the program). It's very easy to do: | ||
pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz | pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz | ||
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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]. | ||
== See also == | |||
[[XDSCONV]] to get the MTZ file directly (i.e. circumventing SCALA) | |||