Re: [COOT] Problem with Anisotropic B's from Shelx ...

2008-11-05 Thread Paul Emsley 

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 .09188011.0 .18111 
.15204 =

  .15826 .01317-.06512-.00049

Written out:

RESI 3006   HOH
O 4  0.066672000  -0.410049000   0.09188 11.0=
 0.21961  0.11403  0.15826  0.01140  -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.

[COOT] Problem with Anisotropic B's from Shelx ...

2008-11-04 Thread Richard Kingston 
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 .09188011.0 . 
18111 .15204 =

  .15826 .01317-.06512-.00049

Written out:

RESI 3006   HOH
O 4  0.066672000  -0.410049000   0.09188 11.0=
 0.21961  0.11403  0.15826  0.01140   
-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