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author | Thomas White <taw@physics.org> | 2011-06-16 17:53:28 +0200 |
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committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:28 +0100 |
commit | 34b21127ea75e6a714a6c04a09f226180b2eb541 (patch) | |
tree | db5d75b4365cbbda4728f0d512d24abcdd3ece88 /doc/process_hkl.txt | |
parent | aa4d05d94275baa8c87acc6343a23d16f1877b24 (diff) |
Move documentation to manpages
Diffstat (limited to 'doc/process_hkl.txt')
-rw-r--r-- | doc/process_hkl.txt | 46 |
1 files changed, 0 insertions, 46 deletions
diff --git a/doc/process_hkl.txt b/doc/process_hkl.txt deleted file mode 100644 index 3c5e40f9..00000000 --- a/doc/process_hkl.txt +++ /dev/null @@ -1,46 +0,0 @@ -process_hkl - data scaling and merging program ----------------------------------------------- - -This program takes as input the data stream from "indexamajig". It merges the -many individual intensities together to form a single list of reflection -intensities which are useful for crystallography. - -Typical usage is of the form: - -$ process_hkl -i mypatterns.stream -o mydata.hkl -y mypointgroup - - -How to choose the point group ------------------------------ - -One of the main features of serial crystallography is that the orientations of -individual crystals are random. That means that the orientation of each -crystal must be determined independently, with no information about its -relationship to the orientation of crystals in other patterns (as would be the -case for a rotation series of patterns). - -Some Laue classes are merohedral. This means that the orientation will have an -ambiguity, but this time more serious. The two (or more) possible -orientations could be called "twins", but the mechanism of their formation is -somewhat different to the conventional use of the term. In these cases, you -will need to merge according to the point group corresponding holohedral Laue -class. - -You can also tell process_hkl the "apparent" symmetry, which is the symmetry as -far as whatever produced the stream was concerned. In the case of most indexing -algorithms, this will be the corresponding holohedral point group (not the -Laue class nor the holohedral Laue class). If you use the "-a" option to give -this information, process_hkl will try to resolve the remaining orientational -ambiguities to get from the apparent symmetry to the true symmetry (given with -"-y"). Currently, it won't do a very good job of it. - -Commit number 5cdcaad6277c on the 13th of October 2010 altered indexamajig such -that it always finds a right-handed unit cell. That means that no ambiguity due -to inversion exists in streams produced by versions later than that. For -streams produced by copies of indexamajig older than that, you DO need to use -the corresponding holohedral Laue class (not point group) as the apparent -symmetry (with -a). However, since the ambiguity resolution used by process_hkl -doesn't really work, this detail is somewhat academic. - -The document twin-calculator.pdf contains more detailed information about this -issue, as well as tables which contain all the required information. |