As George says, you can do it all with Bruker programs
However, Pointless is supposed to read .raw files, but when I wrote the code (at the request of a user) I didn't have complete information, so I may have missed something. The error message is from somehow getting a zero or negative batch number, and I can't immediately see how that would happen.
Georg, could you send me the .raw file (gzipped or maybe just part of it if it is large), and I'll try to fix it?
I note that you are running quite an old version of Pointless (CCP4 6.5 has version 1.9.23) though I don't know that this code has changed since then. Also you should use Aimless rather than Scala
best wishes
Phil
On 5 Jan 2015, at 17:07, Georg Mlynek <[log in to unmask]> wrote:
>
>
>> Dear all, I have collected 2 datasets (space group P1, resolution 1.4) on a bruker machine using Proteum2 v2014.9-0 software. I integrated both datasets with SAINT and would like to continue with Pointless - SCALA - Truncate to finally get scaled but unmerged data
>> to be able to calculate CC*, CCanom, .... .
>>
>> Pointless should be able to read .raw data (documentation) and
>> http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Bruker_data
>> . However it fails with the error message
>>
>>
>> Release Date: 6th January 2014
>>
>> ******************************************************
>> * *
>> * POINTLESS *
>> * 1.8.17 *
>> * *
>> * Determine Laue group from unmerged intensities *
>> * Phil Evans MRC LMB, Cambridge *
>> * Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
>> * *
>> ******************************************************
>>
>> Spacegroup information obtained from library file:
>> Logical Name: SYMINFO Filename: /home/georg/ccp4/ccp4-6.4.0/lib/data/syminfo.lib
>>
>> ***************************************************************************
>> * Information from CCP4Interface script
>> ***************************************************************************
>> The program run with command: /home/georg/ccp4/ccp4-6.4.0/bin/pointless
>> has failed with error message
>> pointless: /home/marcin/series-64-dt/checkout/pointless/sca_unmerge.cpp:1201: std::vector SCAIO::SaintRun::MakeBatch(const float&): Assertion `BHeader.num > 0' failed.
>> ***************************************************************************
>>
>> #CCP4I TERMINATION STATUS 0 "pointless: /home/marcin/series-64-dt/checkout/pointless/sca_unmerge.cpp:1201: std::vector SCAIO::SaintRun::MakeBatch(const float&): Assertion `BHeader.num > 0' failed."
>> #CCP4I TERMINATION TIME 26 Dec 2014 23:15:29
>> #CCP4I MESSAGE Task failed
>>
>>
>>
>>
>> The
>> "strange" thing is that it works with an insulin dataset (using Input reflection filetyp XDS) and that in the Input reflection filetyp one can just choose MTZ, XDS or scalepack, and not SAINT (raw).
>>
>> I would be grateful if somebody could point me in the direction where the problem is or show me an alternative route.
>>
>> Best regards Georg.
>>
>>
>>
>>
>
> --
> Mlynek Georg
> University of Vienna
> Department of Computational and Structural Biology Max F. Perutz Laboratories
> Campus Vienna Biocenter 5 level -2
> 1030 Vienna Austria
>
> e-mail:
> [log in to unmask]
>
> mobil: +43 660 42 195 07
> office: +43-1-4277-52263
>
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