Xds: Difference between revisions

Latest revision as of 15:27, 22 October 2019

If you want to read about this wiki, go to Main Page, please.

XDS is the main program of the XDS program package. Binaries are available for Linux and Mac platforms.

XDS reads the user-supplied file XDS.INP which contains the keywords and parameters for a run of the program. To reduce a dataset, it goes through the steps ("JOB"s)

XYCORR : setup of spatial correction tables if required
INIT : calculate gain of detector and initial background table
COLSPOT : find strong reflections for indexing on one or more frames
IDXREF : index strong reflections in known cell, or supply info about possible cells
DEFPIX : define parts of detector that should be used for intensity integration
INTEGRATE: go through dataset and integrate (= calculate intensities of) all reflections
CORRECT : scale symmetry-related reflections and print out statistics (file CORRECT.LP)

(additional, optional JOBs are XPLAN and DIRB).

Each step writes a logfile with a name corresponding to the name of the step, with ".LP" appended.

XDS is run simply using

xds

for the single-processor version, and

xds_par

for the parallel version of the program (parallelized using OpenMP). To speed up data reduction even further, several instances of the single or parallel version of the program can be run at the same time on parts of the same dataset (see MAXIMUM_NUMBER_OF_JOBS= keyword in XDS.INP).

@@ Line 1: / Line 1: @@
-XDS is a program written for the "reduction" of data images obtained from crystals irradiated with X-rays.
+'''If you want to read about this wiki, go to [[Main Page]], please.'''
-The author of the program is Wolfgang Kabsch (Wolfgang.Kabsch@mpimf-heidelberg.mpg.de).
+[http://xds.mpimf-heidelberg.mpg.de/ XDS] is the main program of the [[Main Page|XDS program package]]. Binaries are available for Linux and Mac platforms.
-The program is free for academic use, and can be downloaded from http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/downloading.html .
+XDS reads the user-supplied file [[XDS.INP]] which contains the keywords and parameters for a run of the program. To reduce a dataset, it goes through the steps ("JOB"s)
+* [[XYCORR]]   : setup of spatial correction tables if required
+* [[INIT]]     : calculate gain of detector and initial background table
+* [[COLSPOT]]  : find strong reflections for indexing on one or more frames
+* [[IDXREF]]   : index strong reflections in known cell, or supply info about possible cells
+* [[DEFPIX]]   : define parts of detector that should be used for intensity integration
+* [[INTEGRATE]]: go through dataset and integrate (= calculate intensities of) all reflections
+* [[CORRECT]]  : scale symmetry-related reflections and print out statistics (file [[CORRECT.LP]])
+(additional, optional JOBs are [[XPLAN]] and [[DIRB]]).
-Documentation is at http://www.mpimf-heidelberg.mpg.de/~kabsch/xds .
+Each step writes a logfile with a name corresponding to the name of the step, with ".LP" appended.
-The purpose of this Wiki is to supplement the documentation.
+XDS is run simply using
+ xds
+for the single-processor version, and
+ xds_par
+for the parallel version of the program (parallelized using OpenMP). To speed up data reduction even further, several instances of the single or parallel version of the program can be run at the same time on parts of the ''same dataset'' (see MAXIMUM_NUMBER_OF_JOBS= keyword in [[XDS.INP]]).
+== See also ==
+* [[Special:Allpages|List of all pages]] - to see which pages exist already ...
+* [[Topics]] as an attempt to provide a hierarchy of pages
+* [[Performance]]
+* [[FAQ]]

Xds: Difference between revisions

Latest revision as of 15:27, 22 October 2019

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