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transhkl: Apply a unit cell transformation to a reflection file

The "transhkl" program transforms a reflection file that contains reflections in the primitive setting of the unit cell to a new reflection file for the standard cell. Input format can be Scalepack ".sca" or Shelx ".hkl" (HKLF4) files with or without direction cosines. Output can be maXus ".cif" or shelx ".hkl" files.

Usage

transhkl [image file] [.x or .rmat file] [.hkl or .sca file] [options]

Options

The program accepts all options to change the way the unit cell is to be interpreted, plus the following:

write=outputfile: Write the output to the named file.

Action

Input will be read from the ".hkl" or ".sca" file given as argument, if none is given, "shelx.hkl" is read. The ".kcd" file is used to retrieve the wavelength at which the experiment was performed, if no ".kcd" file is specified, the newest one in the directory is read. The ".x" or ".rmat" files are used to retrieve the unit cell, if none is specified the newest ".rmat" file in the directory is used.

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Next: comparehkl: Compare reflections within and between reflection files