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Dear Inge,
the log file shows the number of reflection RECORDS - I suppose the
difference is due to mtz-format storing (hkl) , F and DANO, i.e. mtz
does not have an extra entry for (-h -k -l), because it is stored in
the same record as (hkl).
Tim.
On 09/14/2012 03:46 PM, Inge Van Molle wrote:
> Dear all,
>
> I have a question regarding the number of reflections in the output
> file of XDSCONV, given a number of reflections in the input file.
>
> I have noticed that the number of reflections in the output file is
> only ~50% of the once accepted from the input file (ie the unique
> reflections)(input file is XSCALE.HKL or CORRECT_ASCII.HKL). This
> is in the case of FRIEDEL'S_LAW=FALSE: SPACE_GROUP_NUMBER= 91
> UNIT_CELL_CONSTANTS= 93.57 93.57 364.05 90.000 90.000
> 90.000 FRIEDEL'S_LAW=FALSE MERGE=TRUE NUMBER OF REFLECTION RECORDS
> ON INPUT FILE 740375 NUMBER OF IGNORED REFLECTIONS (I<
> -3.0*SIGMA) 0 NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE
> 106783
>
> NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 2864 NUMBER
> OF UNIQUE TEST REFLECTIONS INHERITED 0 NUMBER OF
> UNIQUE TEST REFLECTIONS NEWLY GENERATED 2864
>
> NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 57265 NUMBER OF
> RECORDS ASSIGNED TO WORKING SET 54401 NUMBER OF RECORDS
> ASSIGNED TO TEST SET 2864
>
> In case FRIEDEL'S_LAW=TRUE, the number of unique reflections is
> just lower, and in the case the number of reflections in the output
> file does match the number of accepted reflections from the input
> file: SPACE_GROUP_NUMBER= 91 UNIT_CELL_CONSTANTS= 93.57
> 93.57 364.05 90.000 90.000 90.000 FRIEDEL'S_LAW=TRUE
> MERGE=TRUE NUMBER OF REFLECTION RECORDS ON INPUT FILE 740115
> NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA) 0 NUMBER OF
> REFLECTIONS ACCEPTED FROM INPUT FILE 57244
>
> NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 2863 NUMBER
> OF UNIQUE TEST REFLECTIONS INHERITED 0 NUMBER OF
> UNIQUE TEST REFLECTIONS NEWLY GENERATED 2863
>
> NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 57244 NUMBER OF
> RECORDS ASSIGNED TO WORKING SET 54381 NUMBER OF RECORDS
> ASSIGNED TO TEST SET 2863
>
> For some reason, the outcome of having Friedel's law false or true
> is thus the same. Can anyone explain this to me? A colleague and I
> checked whether she sees the same using Pointless&Scala to get mtz
> file, and this has the same effect.
>
> Kind regards,
>
> Inge
>
> Dr. Inge Van Molle Department of Chemistry University of Cambridge
> Lensfield Road Cambridge CB2 1EW
>
> Tel 01223330190 [log in to unmask]
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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