how to read in symmetry matrices?

Submitted by xzhang2005 on Fri, 2015-01-16 13:02

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Frealign

Hi,

Do you have an example to demonstrate how to read in a set of symmetry matrices for an undefined symmetry group? Should I provide the matrices in the "mparameter" file? Thanks.

Xing

niko Fri, 2015-01-16 16:31

The new scripts that are now used with Frealign do not allow entry of symmetry matrices anymore. The only way to use special symmetry matrices is to modify the scripts mult_refine_n.com and mult_reconstruct_n.com in the Frealign bin directory. For the symmetry, you must provide in integer (not zero) that indicates the number of symmetry operators you wish to provide (please read the README.txt file in the Frealign directory). In the mult_refine_n.com and mult_reconstruct_n.com scripts you can then enter additional lines after input CARD 5, e.g.

        0.5                     0.8660254037844 0.0
        -0.8660254037844        0.5             0.0
        0.0                     0.0             1.0

for a single symmetry operator.