Thanks everyone for pointing out Pointless and, in particular, to Tim Gruene for explaining my failure to RTFM.
Nate On Wed, Apr 29, 2015 at 3:21 AM, Tim Gruene <t...@shelx.uni-ac.gwdg.de> wrote: > Dear Nathan, > > the xds documentation explains: > "At present, MERGE=TRUE is enforced by XDSCONV for all output file formats > other > than CNS and SHELX." > > so this is not a bug but known. Pointless is probably the route to take, as > Graeme suggested. > > Regards, > Tim > > On Wed, Apr 29, 2015 at 12:47:05AM -0500, Nathan Pollock wrote: > > I am trying to convert XDS file into something that CCP4 would recognize > > while keeping reflections unmerged. Hard to believe but it's not working: > > the keyword MERGE=FALSE is not recognized and the default TRUE is being > > used no matter what I do: > > > > ***** XDSCONV ***** (VERSION March 1, 2015 BUILT=20150215) 29-Apr-2015 > > Author: Wolfgang Kabsch > > Copy licensed until 31-Mar-2016 to > > academic users for non-commercial applications > > No redistribution. > > > > ========== CONTROL CARDS ========== > > > > INPUT_FILE=temp.ahkl > > > > OUTPUT_FILE=temp.hkl CCP4 > > FRIEDEL'S_LAW=FALSE > > MERGE=FALSE ! <-- Note this input > > > > > > > > SPACE_GROUP_NUMBER= 4 > > UNIT_CELL_CONSTANTS= 51.44 34.83 128.38 90.000 92.713 90.000 > > FRIEDEL'S_LAW=FALSE > > MERGE=TRUE ! <-- Note the default used > > instead > > NUMBER OF REFLECTION RECORDS ON INPUT FILE 574453 > > NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA) 0 > > NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE 129894 > > > > NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET 0 > > NUMBER OF UNIQUE TEST REFLECTIONS INHERITED 0 > > NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED 0 > > > > NUMBER OF REFLECTION RECORDS ON OUTPUT FILE 69305 > > NUMBER OF RECORDS ASSIGNED TO WORKING SET 69305 > > NUMBER OF RECORDS ASSIGNED TO TEST SET 0 > > > ************************************************************************************************* > > > > Am I doing something wrong??? > > > > Also, please excuse a newbie question but is there a way to run XDSCONV > > with an input file name other than XDSCONV.INP? Every time I try command > > XDSCONV XDSCONV_BLAh.INP all I get is "XDSCONV: command not found" > > > > Thank you! > > -- > -- > Dr Tim Gruene > Institut fuer anorganische Chemie > Tammannstr. 4 > D-37077 Goettingen > phone: +49 (0)551 39 22149 > > GPG Key ID = A46BEE1A > > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.10 (GNU/Linux) > > iD8DBQFVQJRuUxlJ7aRr7hoRAvWDAKCQsM4OZ0hGkk6AfKr47vrj8rnePACfRPXM > 8n0e5kFX8LY9noLzmHDn2Kg= > =t5E3 > -----END PGP SIGNATURE----- > >
