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HKL Format Structure Factor Files

This type of file has one reflection per line, in the following format. The line should begin with the keyword ``HKL '', followed by h, k, l, amplitude, sigma, phase (in degrees ranging from 0 to 359.9), and figure of merit in the format (A4, 3I4, 3F8.1, F8.4). If the phase for this reflection is unknown the figure of merit should be zero and the phase should be 1000. The flag of 1000 for a phase is redundant and often not used but one must insure that the figure of merit is zero when no phase information is present.

REM  This is an example HKL file.
HKL    0   0   6  1076.0     0.0   180.0  1.0000
HKL    0   0  18   443.0     0.0     0.0  1.0000
HKL    0   0  24   374.0     0.0     0.0  1.0000
HKL    0   0  30  1083.0     0.0     0.0  1.0000
HKL    0   0  36   254.0     0.0   180.0  1.0000

Any number of remarks can be placed at the beginning of the file. Each remark statement must begin with ``REM '' instead of ``HKL ''.

The reflections must be sorted with l varying the most rapidly and h varying the least rapidly. All programs that read this type of file require that the format spacing be exact. The TNT shell script correct will change the hkl values of an HKL file to move the reflections to the asymmetric unit TNT requires as well as sort the reflections.



Dale Edwin Tronrud
Thu Jul 6 23:24:57 PDT 2000