-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Antony,
you should check images 189, 190,... XDS only finds 2 strong reflections (NSTRONG). As the LP-file indicates, these are not enough to carry out refinement. My guess is these are blank images - XDS can skip over them if they are not too many, but not always. I would not be surprised if the error message goes away once you fixed this problem. It may be some stray effect from the finding not enough reflections. If you do insist on processing these images, swich off refinement REFINE(INTEGRATE)=! in XDS.INP Best, Tim On 05/19/2014 06:09 PM, Antony Oliver wrote: > HI Graeme, > > Please find below, what I think it is that you need? Files > attached, plus relevant text clips,. > > NB: everything seems to fail at the integration step. > > NB2: This is quite crappy data….(!) > > Tony. > >> XDS.INP > > JOB=INTEGRATE MAXIMUM_NUMBER_OF_PROCESSORS=8 TEST=2 DELPHI=5.0 > REFINE(INTEGRATE)=ORIENTATION CELL BEAM DISTANCE DETECTOR=ADSC > MINIMUM_VALID_PIXEL_VALUE=1 OVERLOAD=65000 > DIRECTION_OF_DETECTOR_X-AXIS=1.000000 0.000000 0.000000 > DIRECTION_OF_DETECTOR_Y-AXIS=0.000000 1.000000 -0.000000 > TRUSTED_REGION=0.0 1.41 NX=3072 NY=3072 QX=0.102600 QY=0.102600 > DETECTOR_DISTANCE=456.750 OSCILLATION_RANGE=2.00 > X-RAY_WAVELENGTH=0.979500 ROTATION_AXIS= 1.000 0.000 0.000 > INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.99 > POLARIZATION_PLANE_NORMAL=0.0 1.0 0.0 AIR=0.001 > NAME_TEMPLATE_OF_DATA_FRAMES=/Volumes/Data/diamond/I02_0211/Mohan/TNK1/xtal1/xtal1_M1S1_4_???.img > > DATA_RANGE=1 200 > >> 9_xds_par_INTEGRATE.log > > ****************************************************************************** > > PROCESSING OF IMAGES 189 ... 191 > ****************************************************************************** > > USING 3 PROCESSORS > > *** DEFINITION OF SYMBOLS *** IER = ERROR CODE AFTER ACCESSING > DATA IMAGE 0: NO ERROR -1: CANNOT OPEN OR READ IMAGE FILE -3: WRONG > DATA FORMAT SCALE = SCALING FACTOR FOR THIS DATA IMAGE NBKG = > NUMBER OF BACKGROUND PIXELS ON DATA IMAGE NOVL = NUMBER OF > OVERLOADED REFLECTIONS ON DATA IMAGE NEWALD = NUMBER OF > REFLECTIONS CLOSE TO THE EWALD SPHERE NSTRONG = NUMBER OF STRONG > REFLECTIONS ON DATA IMAGE NREJ = NUMBER OF UNEXPECTED > REFLECTIONS SIGMAB = BEAM_DIVERGENCE_E.S.D.=SIGMAB SIGMAR = > REFLECTING_RANGE_E.S.D.=SIGMAR (MOSAICITY) > > IMAGE IER SCALE NBKG NOVL NEWALD NSTRONG NREJ SIGMAB > SIGMAR 189 0 1.038 9088418 0 14057 2 0 0.0069 > 3.5555 190 0 1.037 9087092 0 14088 0 0 0.0000 > 0.0000 191 0 1.039 9087982 0 14075 2 0 0.0260 > 0.9701 > > !!! WARNING !!! UNABLE TO CARRY OUT REFINEMENT. RETURN CODE IER= > 0 XDS WILL CONTINUE WITH ORIGINAL DIFFRACTION PARAMETER VALUES. > > !!! ERROR !!! CANNOT ALLOCATE MEMORY YOU COULD RERUN THIS STEP WITH > SMALLER VALUES FOR THE PARAMETERS > NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA= > NUMBER_OF_PROFILE_GRID_POINTS_ALONG_GAMMA= # command line: # > xds_par > > - -- - -- 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 Icedove - http://www.enigmail.net/ iD8DBQFTejIvUxlJ7aRr7hoRAhxKAKDXguJTekWZg+0HZtQF1VvaOdreFgCdG/68 lEeZGkltEMVsbZoL7/UKhvE= =xyOf -----END PGP SIGNATURE-----
