Crystallography Laboratory University of Nijmegen

CRUNCH

12. The file code.pek

For each atom in your input model the file should contain a record as defined below.

1 - 10	May be used for atom name	Format: 10X
11 - 20	FI Table number belonging to this atom	Format: F10.0
21 - 30	X, the fractional x-coordinate	Format: F10.3
31 - 40	Y, the fractional y-coordinate	Format: F10.3
41 - 50	Z, the fractional z-coordinate	Format: F10.3

Note: The records specify the format of the code.pek file, needed if you want to run autofour with a model found NOT using Crunch. Pay attention to the parameter FI, its value should tally with the input you specified in your file code.crysin. For instance, you found a Cl-atom and you would like to use this to find the other atoms. You specified Cl as the second atomic type in your crysin file. Use FI=2.0 in this case.

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Crystallography Laboratory University of Nijmegen

CRUNCH

12. The file code.pek

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