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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]. |
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| == Using combat == | | == Using truncate == |
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| 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:
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| #!/bin/csh -f | | #!/bin/csh -f |
| #
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| # Scale data from XDS
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| #
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| combat hklin XDS_ASCII.HKL hklout junk.mtz << end-combat
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| MONITOR 10000
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| INPUT XDSASCII
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| ADDBATCH 200 # optional: modify batch numbers
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| TITLE Test combat
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| NAME PROJECT myproject CRYSTAL mycrystal DATASET native
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| END
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| end-combat
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| sortmtz hklout junk_sort.mtz << end-sort
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| H K L M/ISYM BATCH I SIGI
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| junk.mtz
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| end-sort
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| scala hklin junk_sort.mtz hklout junk_scaled.mtz << end-scala
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| # scale using default parameters
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| run 1 batch 1 to 1000
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| scales rotation spacing 5 bfactor off
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| # if xds wouldn't have already scaled the data, e.g.
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| # scales rotation spacing 5 secondary 4 bfactor on brotation spacing 20
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| # would be more appropriate (this is what "quickscale" in iMosflm does)
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| anomalous on
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| end-scala
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| truncate hklin junk_scaled.mtz \ | | truncate hklin junk_scaled.mtz \ |
| hklout junk_truncated.mtz <<end-trunc | | hklout junk_truncated.mtz <<end-trunc |
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| end-trunc | | end-trunc |
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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 output of [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE], and the MTZ file junk_truncated.mtz . |
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| [http://www.ccp4.ac.uk/dist/html/combat.html COMBAT] doesn't seem to write complete and accurate headers.
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| == See also == | | == See also == |
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| [[XDSCONV]] to get the MTZ file directly (i.e. circumventing SCALA) | | [[XDSCONV]] to get the MTZ file directly (i.e. the usual way) |