Problem in the extent_free_r.inp file

Axel T. Brunger brunger at LAPLACE.CSB.YALE.EDU
Fri Nov 8 12:17:40 EST 1996


You have to run this with X-PLOR version 3.851.

Axel Brunger


Heidi Heiskanen O_GOLD wrote:
> 
> We have problem with extent_free_r.inp file, because it allways
> terminated to this problem:
> 
>  XREFINE>   reflection @$old_refl_file end
>  ASSFIL: file /home/heiskan/xplor/data/lip1.cv opened.
>  REFLection> NREFlection=     35354
>  XREFIN: allocating space for   35354 reflections.
>  REFLection> ANOMalous=FALSe { equiv. to HERMitian=TRUE}
>  REFLection> DECLare NAME=FOBS         DOMAin=RECIprocal   TYPE=COMP END
>  REFLection> DECLare NAME=SIGMA        DOMAin=RECIprocal   TYPE=REAL END
>  REFLection> DECLare NAME=TEST         DOMAin=RECIprocal   TYPE=INTE END
>  REFLection> DECLare NAME=WEIGHT       DOMAin=RECIprocal   TYPE=REAL END
>  REFLection> INDE     7    5    0 FOBS=    43.435     0.000 SIGMA=
> 2.633 TEST=         1
>  XRRR2:    35354 new reflections have been added.
>  XREFINE>
>  XREFINE>   {* Allocate more space to have enough space for merging
> symmetry-related}
>  XREFINE>   {*
> reflections.                                                         }
>  XREFINE>   show sum (1) ( ampl(fobs)>0)
>  XREDUC: mapping reflections into standard asymmetric unit.
>  Sum of     35354 elements =             35354.0000
>  XREFINE>   evaluate ($new_nref=int($result*2))
>  EVALUATE: symbol $NEW_NREF set to    70708.0     (real)
>  XREFINE>   nref $new_nref
>  XREFIN: allocating space for   70708 reflections.
>  XREFIN-warning: all existing reciprocal space data will be scratched.
>  XREFINE>
>  XREFINE>   do ( oldtest = test ) ( all )
>  Total of         0 structure factor elements were selected.
>  XREFINE>   do ( oldfobs = fobs ) ( all )
>  Total of         0 structure factor elements were selected.
>  XREFINE>
>  XREFINE>   do ( test = 0 ) ( all )
>  Total of         0 structure factor elements were selected.
>  XREFINE>   do ( fobs = 0 ) ( all )
>  Total of         0 structure factor elements were selected.
>  XREFINE>
>  XREFINE>   reflection @$new_refl_file end
>  ASSFIL: file /home/heiskan/xplor/data/lip1new.xpl opened.
>  REFLection>INDEX   0   0   8 FOBS=  24.129 SIGMA=   1.838
>  XRRR2:    61256 new reflections have been added.
>  XREFINE>
>  XREFINE>   do ( test = oldtest ) ( ampl(oldfobs)>0)
>  XREDUC: mapping reflections into standard asymmetric unit.
>  XREDU2:    23736 reflections have been deleted.
>  %XDOEVAL-ERR: reciprocal space object OLDFOBS undefined.
>  %XDOEVAL-ERR: object undefined.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  BOMLEV=    0 reached.  Program execution will be terminated.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Subroutine DIE called . Terminating
> 
> Could there be some bug in program or is there something what we should
> notice?
> 
> Thank you very much!
> 
>         Heidi Heiskanen
>         hheiskan at btk.utu.fi

-- 
=======================================================================
| Axel T. Brunger          Dept. Molecular Biophysics and Biochemistry|
| Professor/Investigator   Bass Center, 266 Whitney Avenue            |
| Office: 203-432-6143     Howard Hughes Medical Institute/Yale Univ. |
| FAX:    203-432-6946     New Haven, CT 06520, USA.                  |
| http://xplor.csb.yale.edu/~brunger                                  |
| mailto://brunger@laplace.csb.yale.edu                               |
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