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CNS: Fails to read CELL.DAT file

Mark A. White, Ph.D. white at BLOCH.UTMB.EDU
Tue Apr 14 16:49:18 EST 1998


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?


 @={* 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 A. White, Ph.D.                                    Tel:
Sealy Center for Structural Biology                     (409) 747-4747
Dept. of Human Biological Chemistry & Genetics          Fax:
Basic Science Building, Room 635C                       (409) 747-4745
University of Texas Medical Branch                      email:
Galveston, TX 77555-0647                        white at bloch.utmb.edu
http://xray.utmb.edu/                   http://www.hbcg.utmb.edu/xray

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