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Xscale: Difference between revisions
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[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 a long commented example of [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/INPUT_templates/XSCALE.INP XSCALE.INP] | [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] | ||
A minimal input file to combine two datasets into one file is: | A minimal input file to combine two datasets into one file is: | ||
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INPUT_FILE= ../fae-ip/xds_2/XDS_ASCII.HKL | INPUT_FILE= ../fae-ip/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. | |||
== Further keywords == | |||
* RESOLUTION_SHELLS= ! for the printout of R-factors, completeness, ... | |||
* SPACE_GROUP_NUMBER= ! if not given, picked up from first input reflection file | |||
* UNIT_CELL_CONSTANTS= ! if not given, picked up from first input reflection file | |||
=== keywords with the same meaning as in CORRECT === | |||
* REIDX= | |||
* REFERENCE_DATA_SET= | |||
* MINIMUM_I/SIGMA= | |||
* REFLECTIONS/CORRECTION_FACTOR= | |||
* FRIEDEL'S_LAW= | |||
* STRICT_ABSORPTION_CORRECTION= | |||
* INCLUDE_RESOLUTION_RANGE= | |||
* MAXIMUM_NUMBER_OF_PROCESSORS= | |||
* CORRECTIONS= | |||
=== keywords which do not apply to CORRECT === | |||
* MERGE= ! average intensities from all input files, applies to output file | |||
* WEIGHT= ! applies to input file | |||
* NBATCH= ! scaling | |||
* CRYSTAL_NAME= ! switch on radiation damage correction | |||
* STARTING_DOSE= ! (optional for radiation damage correction) | |||
* DOSE_RATE= ! (optional for radiation damage correction) | |||
* 0-DOSE_SIGNIFICANCE_LEVEL= ! (optional for radiation damage correction) | |||
== Radiation damage correction == | == Radiation damage correction == | ||