diff options
Diffstat (limited to 'doc/indexamajig.txt')
-rw-r--r-- | doc/indexamajig.txt | 80 |
1 files changed, 80 insertions, 0 deletions
diff --git a/doc/indexamajig.txt b/doc/indexamajig.txt new file mode 100644 index 00000000..42f63771 --- /dev/null +++ b/doc/indexamajig.txt @@ -0,0 +1,80 @@ +indexmajig - bulk indexing and data reduction program +----------------------------------------------------- + +The indexamajig program takes as input a list of diffraction image files, +currently in HDF5 format. For each image, it attempts to find peaks and then +index the pattern. If successful, it will measure the intensities of the peaks +at Bragg locations and produce a list in the form "h k l I", with some extra +information about the locations of the peaks. + +For minimal basic use, you need to provide the list of diffraction patterns, +the method which will be used to index (currently there is only one available +method), a file describing the geometry of the detector, a PDB file which +contains the unit cell which will be used for the indexing, and that you'd like +the program to output a list of intensities for each successfully indexed +pattern. You should redirect the output (stdout, but not stderr) of the program +to a file for later analysis. Here is what the minimal use looks like on the +command line, with each argument shown on a separate line. In practice, you'd +put this all on one line: + +indexamajig +-i mypatternlist.lst +--indexing=dirax +--geometry mygeometry.geom +-p mystructure.pdb +--near-bragg +> myoutputfile.txt + +More typical use includes all the above, but might also include a noise or +common mode filter (--filter-noise or --filter-cm respectively) if detector +noise causes problems for the peak detection. The HDF5 files might be in some +folder a long way from the current directory, so you might want to specify a +full pathname to be added in front of each filename. You'll probably want to +run more than one indexing job at a time (-j <n>), and you might want to correct +the intensities of saturated peaks according to a list stored elsewhere in the +HDF5 file: + +indexamajig +-i mypatternlist.lst +--indexing=dirax +--geometry mygeometry.geom +-p mystructure.pdb +--near-bragg +--filter-noise +--prefix=/some/horribly/long/pathname/ending/in/a/slash/ +-j 16 +--sat-corr +> myoutputfile.txt + +The table of saturation values for --sat-corr should be located in the HDF5 file +as follows: /processing/hitfinder/peakinfo_saturated. It should be an n*3 two +dimensional array, where the first two columns contain x and y coordinates and +the third contains the value which should belong in a peak at location x,y. The +value will be divided by 5 and spread in a small cross centred on that location. + +See doc/geometry for information about how to create a geometry description +file. + + +Unconventional Use +------------------ + +There are some less often used options, for example "--dump-peaks" to dump the +peak locations found by the peak search (in turn presented to the indexer). +This might be useful if you want to check the performance of the peak finder. +If you run a large dataset with bot --dump-peaks and --near-bragg enabled, +you'll generate a large amount of data. To separate the peaks from the +indexed peaks, use scripts/stream-split as follows: + +scripts/stream-split myoutputfile.txt indexed.txt peaks.txt + +.. to generate both indexed.txt and peaks.txt. One of the last two arguments +can be "/dev/null" if you're only interested in the other. + + +"Gotchas" +--------- + +Don't run more than one indexamajig jobs simultaneously in the same working +directory - they'll overwrite each other's DirAx files, causing subtle problems +which can't easily be detected. |