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
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