Refinement of disordered structures with SHELXL
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README license in readme Mar 25, 2015 Update Jul 6, 2018 attempt to make working. failed for now Dec 4, 2014 fixed external restraints and rigid group Aug 10, 2018 rmsd adaption Aug 9, 2018 more unit tests Nov 7, 2016 todo Feb 3, 2018 first working rmsd fit with dsr Aug 9, 2018 all tests for fast fit running Aug 17, 2018 dyxfh Apr 20, 2015
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The program DSR consists of a text database with fragments of molecules and the DSR program. It acts as a preprocessor for SHELXL .res files. The user inserts a special command in the SHELXL .res file and the DSR program reads this information to put a molecule or fragment with the desired atoms on the position of the target atoms or q-peaks in the unit cell. Bond restraints can be either applied from the database to the molecule or automatically generated.

You have either a command line version:

----------------------------------------------------- D S R - v211 -------------------------------------
Disordered Structure Refinement (DSR)

Example DSR .res file command line:
REM DSR PUT/REPLACE "Fragment" WITH C1 C2 C3 ON Q1 Q2 Q3 PART 1 OCC -21 =
   PUT:     Just put the fragment source atoms here.
   REPLACE: Replace atoms of PART 0 in 1.3 A distance around target atoms.

optional arguments:
  -h, --help            show this help message and exit
  -r "res file" ["res file" ...]
                        res file with DSR command
  -re "res file" ["res file" ...]
                        res file with DSR command (write restraints to external file)
  -e "fragment"         export fragment as .res/.png file
  -c "fragment"         export fragment to clipboard
  -t                    inverts the current fragment
  -i "tgz file"         import a fragment from GRADE (needs .tgz file)
  -l                    list names of all database entries
  -s "string"           search the database for a name
  -g                    keep group rigid (no restraints)
  -u                    Update DSR to the most current version
  -n                    do not refine after fragment transfer

Or a graphical user interface in ShelXle:

DSR main window

DSR editor