[phenixbb] Problem using MOSFLM-integrated MAD data

Thomas C. Terwilliger terwilliger at lanl.gov
Tue Dec 8 07:34:23 PST 2009


Hi Wai,
I'm sorry, that error you have is because I changed some printouts that
don't happen very often and I missed a couple cases where there could be
either a floating point number or a  "None".  Could you possibly re-run
with "debug=True" and send me the output (which will have a line number
where I need to fix the printout)?  Or if you prefer just to send me the
file (not to the list)  I'll run it here and fix the error.
All the best,
Tom T

>> Dear All,
>>
>> Thanks to all those who have responded to my previous query.
>>
>> The problem was due to I used MOSFLM raw data without scaling or sorting.
>> I put the MOSFLM data through SORTMTZ and SCALA and output as "unmerged
>> intensities in SCALEPACK format" and that error I mentioned earlier in the
>> BB has gone.  SOLVE completed successfully with some possible solutions.
>> But now I have another problem.  When RESOLVE tries to run DM, it reported
>> another problem which seems to indicate it cannot read the scala-produced
>> file correctly.  The last bit of the log file before AutoSol stopped is as
>> follows.  I also print out the first few lines of the scala-produced
>> SCALEPACK-format data file at the bottom for your diagnosis.  Can you
>> advise me what went wrong (and how to fix it)?
>>
>> Thanks a lot.  Regards.
>>
>> Wai
>>
>>
>> #####################
>>
>>
>> AutoSol_build  AutoSol  Run 22 Mon Dec  7 17:07:41 2009
>>
>> SOLUTION FOR MODEL-BUILDING: Solution  2 using HYSS on
>> /home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl_ano_1.sca and taking inverse.
>> Dataset #1 SG="P 21 21 21"
>> SOLUTION FOR MODEL-BUILDING: Solution 1 using HYSS on
>> /home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl_ano_1.sca. Dataset #1 SG="P
>> 21 21 21"
>> DM SOLUTION USED FOR MODEL-BUILDING 1:Solution  2 using HYSS on
>> /home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl_ano_1.sca and taking inverse.
>> Dataset #1 SG="P 21 21 21"
>> WARNING:
>> As the experimental data have been corrected for anisotropy and
>> no input_refinement_file is available, no refinement will be carried out.
>> Model-building will continue without refinement.
>>
>> Trying to guess refinement file for later use from
>> ['/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl']
>> Choosing guess of refinement file for later use from all files:
>> ['/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl']
>> FILE TYPE scalepack_no_merge_original_index
>> GUESS FILE TYPE MERGE TYPE sca unmerged
>> TARGET LABELS ['I', 'SIGI']
>> CONTENTS: ['/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl', 'sca',
>> 'unmerged', 'P 2 2 2', None, None, ['I', 'SIGI']]
>> File  /home/wai/dbe15_sh/SeM8/phnx/sem8_peak.hkl
>> ********************************************************************************
>> Failed to carry out AutoSol_build:
>>
>> float argument required, not NoneType
>> ********************************************************************************
>>
>>
>> ###########################
>>
>>
>>
>>
>> SeM8/phnx> more sem8_peak.hkl
>>     4 P222
>>   1  0  0  0  1  0  0  0  1
>>   0  0  0
>>  -1  0  0  0 -1  0  0  0  1
>>   0  0  0
>>   1  0  0  0 -1  0  0  0 -1
>>   0  0  0
>>  -1  0  0  0  1  0  0  0 -1
>>   0  0  0
>>    0  -1  -2   0   1   2     2 0 0  1   608.6   133.4
>>    0  -1  -2   0   1   2   179 0 0  1   660.0   138.4
>>    0   1  -2   0   1   2   176 0 0  2   519.0   130.9
>>    0  -1  -3   0   1   3     4 0 0  1  1409.6   239.7
>>    0  -1  -3   0   1   3   179 0 0  1  1525.0   251.0
>>
>>
>>
>>
>>
>>
>> --
>> Yu Wai Chen, PhD........................................Lecturer
>> King's College London, Randall Division         +44-207-848-8206
>> New Hunt's House, Guy's Campus, London SE1 1UL, U.K.
>>
>> _______________________________________________
>> phenixbb mailing list
>> phenixbb at phenix-online.org
>> http://phenix-online.org/mailman/listinfo/phenixbb
>>




More information about the phenixbb mailing list