Re: [sdpd] CCP14: bugfix update of Chekcell for Windows

[L.M.D.Cranswick...@dl.ac.uk]

Yes, I get this in both Chekcell and celref.  I think this is
just a display problem in it is not updating the "b" = a
value - thus the refined a and c values should be kosher.   
(though it is still a bug in the display update)

I will report it to the authors and post out when there
is an update.

Lachlan.

> 
> Hi follow checkcell/refinecell users,
> Where to flag the crystal system constraint in the refine cell?  I refined the cell as
> tetragonal, but the cell did not get constraint and the refined cell became orthorhombic!
> Is this a bug? Here is my refinement result header:
> 
> cotqspk.txt p42/ncm
> ----------------------------------------------------
> Number of reflections     : 24
> Refinement constraints    : NO
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^
> Initial values    : (Refinement flags on 2nd line)
>    Zero  Lambda     a       b       c     alpha   beta  gamma
>  .00000  1.54060 17.2308 17.2308  8.5190  90.00  90.00  90.00
>    1.    0.       1.      0.      1.       0.     0.     0.
> Volume (A**3) :  2529.295
> 
> Final values      : (Standard errors on 2nd line)
>    Zero  Lambda     a       b       c     alpha   beta  gamma
>  .02474  1.54060 17.2320 17.2308  8.5302  90.00  90.00  90.00
>                             ^^^^^^^^^^^^^^
>  .00280   .00000   .0210   .0000   .0021    .00    .00    .00
> Volume (A**3) :  2532.789
> .........
> Any hint?
> 
> Sean X. Ouyang Ph.D.
> Department of Chemistry
> Texas A&M University


-- 
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick...@dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk