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 [email protected]
