Xscale: Difference between revisions

Xscale (view source)

Revision as of 19:11, 8 February 2008

513 bytes added , 8 February 2008

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→‎Simple usage

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Bureaucrats

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-== Simple usage ==
+== Simple and advanced usage ==
 [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xscale_parameters.html XSCALE] ist the scaling program of the XDS suite. At the XDS website, there is a short and a long commented example of [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/INPUT_templates/XSCALE.INP XSCALE.INP]
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 A minimal input file to combine two datasets into one file is:
-  OUTPUT_FILE=fae-merge.ahkl
+  OUTPUT_FILE=fae-native.ahkl
-  INPUT_FILE= ../fae-ip/xds_1/XDS_ASCII.HKL
+  INPUT_FILE= ../fae-native/xds_1/XDS_ASCII.HKL
+ INPUT_FILE= ../fae-native/xds_2/XDS_ASCII.HKL
+Several output files can be specified (together with their set of input files) in a single run of XSCALE, simply by concatenation of sections like the above. All output files are then on the same scale - a program feature recommended for MAD data sets:
+ OUTPUT_FILE=fae-rh.ahkl
+ INPUT_FILE= ../fae-rh/xds_1/XDS_ASCII.HKL
+ FRIEDEL'S_LAW=FALSE
+ STRICT_ABSORPTION_CORRECTION=TRUE         ! see XDSwiki:Tips_and_Tricks
+ INPUT_FILE= ../fae-rh/xds_2/XDS_ASCII.HKL
+ FRIEDEL'S_LAW=FALSE
+ STRICT_ABSORPTION_CORRECTION=TRUE
+ OUTPUT_FILE=fae-ip.ahkl
   INPUT_FILE= ../fae-ip/xds_2/XDS_ASCII.HKL
+ FRIEDEL'S_LAW=FALSE
-Several output files can be specified (together with their set of input files) in a single run of XSCALE, simply by concatenation of sections like the above. All output files are then on the same scale - a program feature recommended for MAD data sets.
+ STRICT_ABSORPTION_CORRECTION=TRUE
+ INPUT_FILE= ../fae-ip/xds_2/XDS_ASCII.HKL
+ FRIEDEL'S_LAW=FALSE
+ STRICT_ABSORPTION_CORRECTION=TRUE
 == Further keywords ==