CNS: Fails to read CELL.DAT file

Yoram Puius puius at aecom.yu.edu
Wed Apr 15 23:07:29 EST 1998


Mark A. White, Ph.D. wrote:

> Hello,
>
> When using XPLOR I was in the habit of keeping all my crystal/mutant
> specific information in a file called CELL.DAT.  My XPLOR input files
> where then of general use, and the same files could be used to process
> several mutants.  When I attempted to do this with CNS input files, CNS
> would fail to read in the correct cell and lattice parameters.  Why does
> this fail in CNS?
>
> CNS.LOG
>
> DEFINE>@cell.cns.dat
>  @={* space group *}
>  @={* use International Table conventions with subscripts substituted
>  @=   by parenthesis *}
>  @=!{===>} sg="P4(1)";
>  @=
>  @={* unit cell parameters in Angstroms and degrees *}
>  @={+ table: rows=1 "cell" cols=6 "a" "b" "c" "alpha" "beta" "gamma" +}
>  @=!{===>} a=48.298;
>  @=!{===>} b=48.298;
>  @=!{===>} c=63.308;
>  @=!{===>} alpha=90;
>  @=!{===>} beta=90;
>  @=!{===>} gamma=90;
>
> .....
>
> %SYMMETRY-ERR: space group &_2_SG does not exist in the library
>  %  error encountered: ABORT statement specified.
>    (CNS is in mode: SET ABORT=NORMal END)
>
> --
>
> Best Regards,
>
> Mark

Um, stupid question:

It looks like there are exclamation points before every line defining a
unit cell
parameter.  If this is the case, as in X-PLOR, then you may have commented
out
all your unit cell parameters, resulting in an error.

Is this the case?

If not, sorry to open my trap.

    - Y

--
_______________________________________________________________________
Yoram A. Puius                Albert Einstein College of Medicine
6th year M.D.-Ph.D.           Department of Biochemistry
mailto:puius at aecom.yu.edu     1300 Morris Park Avenue, Bronx, NY  10461
        http://www.geocities.com/Athens/Forum/7504
_______________________________________________________________________






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