-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 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 [email protected] > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFQUz4fUxlJ7aRr7hoRAp1HAJoD+naQ79CuquJ9AvmXX1fWniLApACgnqwx XoYcQWfp1GO3TQFcb+0PVMk= =PRjU -----END PGP SIGNATURE-----
