Working with Coot 0.5 revision 1444, I'm seeing strange behavior
reading and writing files for Shelx
If I simply read in the shelx .res file, then write a .ins file
straight back out, the anisotropic B coefficients are changed.
An example ...
Read in:
RESI 3006 HOH
O 4 .066672 -.410049 .091880 11.00000 .
18111 .15204 =
.15826 .01317 -.06512 -.00049
Written out:
RESI 3006 HOH
O 4 0.066672000 -0.410049000 0.091880000 11.000000000 =
0.219610000 0.114030000 0.158260000 0.011405555
-0.071705000 -0.066259604
This is no simple permutation, and doesn't look correct. Am I missing
something obvious here ? I'm working in Trigonal Space Group P3221.
Thanks,
Richard
Richard Kingston, PhD.
School of Biological Sciences
The University of Auckland
New Zealand
