Dear Richard,
Richard Kingston wrote:
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?
No, I am :-/
I'm working in Trigonal Space Group P3221.
That's the issue. I had not checked anisotropic Bs from anything that
was not at least orthorhombic. I had not de-orthogonalized the Us.
Thanks, I'll fix this soon and get back to you when it's done.
Paul.
