Problem in the extent_free_r.inp file
Heidi Heiskanen O_GOLD
hheiskan at BTK.UTU.FI
Fri Nov 8 10:53:00 EST 1996
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
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