Transform Face or Reflection Indices
Previous  Top  Next

Transform Face or Reflection Indices File [ Transformation Parameters dialog ]

This option will read a file containing a list of X-ray (or other diffraction) reflections, or just a list of crystal faces, and transform the hkl indices to a new axial system or unit cell.

You will be asked to specify the input file, and the output file (which must be different).

The data to be transformed must be in a text or ASCII file with one hkl per line. The data must be in fields separated by spaces.

Specify the numbers of the three fields or columns containing the hkl indices (integers). Other fields or columns will simply be copied to the output file (these are read as strings). There will be one space between the fields in the output file - column formatting will not be preserved.

Lines not containing three valid numbers in the columns specified for hkl index data will simply be copied to the output file. In many cases this will give an output file which is identical to the input file except for the transformed indices. If there is any doubt about whether other types of data in the file may contain three numbers in these fields, the valid output with the transformed indices can be cut and pasted back into the original file.

To reach this option, click on the Transform button in the Control Window. The only data which is used in the Transformation Parameters dialog is the tranformation matrix. It is not necessary to click the Transform button to transform indices.

It is possible to have invalid transformed indices. For example, if the a-axis is halved, the indices (100) will be tranformed to (1/2,0,0). CRYSCON will attempt to clear such fractional indices, for example changing (1/2,0,0) to (1,0,0) and (1/2,1,0) to (1,2,0). Note that such changed indices will be valid for morphology, but not necessarily for diffraction. If one of the extra fields in the file (not indices) is the d-spacing (or central distance derived therefrom) it will not be changed and thus some values may not correspond to the new indices if fractions are cleared.