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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