On Fri, Feb 05, 2010 at 12:23:13PM +0000, Frank von Delft wrote: > Or should I say: it works better for *me*. All other scaling programs > are more terse than scala, but maybe I've just never figured out where > to look. I think you should say *me*. I like the postscript plots sadabs produces and they give me a good feeling about the data quality. Same for the tables produced by XDS.
What's good and bad is a similar discussion as whether Windows, Liunx, Plan 9 or Go is the best OS on earth. Cheers, Tim > > phx. > > > > > On 05/02/2010 10:42, Phil Evans wrote: >> On 5 Feb 2010, at 10:35, George M. Sheldrick wrote: >> >> >>> PROTEUM (and APEX) are the names Bruker uses to describe the instrument >>> control software; they write out frames in Bruker format. In the standard >>> Bruker system the frames are integrated by SAINT which outputs reflection >>> records in Bruker .raw format (not to be confused with a different .raw >>> format produced by Bruker powder systems). EVAL, XDS, d*TREK and possibly >>> other integration programs can also process Bruker frames, but only SAINT >>> and EVAL can currently integrate the diffraction patterns of >>> non-merohedrally twinned and modulated structures (in up to 6 dimensions). >>> >>> For scaling Bruker provides SADABS (for scaling normal and modulated >>> structures) and TWINABS (for non-merohedral twins). SADABS provides a >>> similar functionality to SCALEPACK and SCALA and outputs merged or >>> unmerged reflection lists in various ASCII formats that can be converted >>> to .mtz by e.g. the CCP4 program COMBAT. TWINABS writes SHELX HKLF 5 >>> format .hkl files for refinement of non-merohedral twins with SHELXL and >>> can also produce 'detwinned' HKLF 4 format files that can be input to >>> CCP4 by COMBAT and then treated in the same way as data from untwinned >>> crystals.. These are better quality than conventional 'detwinned' data >>> because they use the SAINT partitioning of overlapping reflections, as >>> a 'restraint' in the 'refinement' of the unique reflection intensities >>> against the total intensities of the composite reflections (the >>> 'observations'. We have even used the resulting data successfully for >>> Sulfur-SAD phasing. >>> >>> I presume that the latest POINTLESS is reading the .raw files written by >>> SAINT. It would be rather useful if some impartial person could compare >>> the data quality obtained via the SAINT-POINTLESS-SCALA and >>> SAINT-SADABS-(XPREP)-COMBAT routes; anyone who is using SAINT will also >>> have SADABS and it only takes a few seconds to run. >>> >>> >> Yes Pointless read .raw files, based on documentation for SAINT and some >> example files kindly supplied to me. >> >> I have no reason suppose that the POINTLESS-SCALA route is superior to any >> other, but it has been requested by users. >> I am also aware that in comparing different data processing routes it is >> very difficult to decide whether one route is "better" than another. What is >> the score? >> >> Note that earlier versions of Pointless& Scala than the ones I mentioned >> here are wrong for Phi scans on a 3-axis goniostat (the geometry calculation >> for secondary absorption was wrong, I think because I originally assumed >> that people would always use Omega scans) >> >> Phil >> >> >>> George >>> >>> Prof. George M. Sheldrick FRS >>> Dept. Structural Chemistry, >>> University of Goettingen, >>> Tammannstr. 4, >>> D37077 Goettingen, Germany >>> Tel. +49-551-39-3021 or -3068 >>> Fax. +49-551-39-22582 >>> >>> >>> On Fri, 5 Feb 2010, Phil Evans wrote: >>> >>> >>>> The latest latest version of Pointless from our ftp server here will >>>> convert output from SAINT to mtz for input into Scala etc. I'm guessing >>>> that Proteum X8 is the same as SAINT (is it?) >>>> >>>> Phil >>>> >>>> >>>>>>>> >>>> I've done some work on Pointless& Scala to try to make them work properly >>>> for Saint Phi scans, and to allow for Phi going backwards. I believe I now >>>> have it working correctly (I hope) >>>> >>>> The files are on our ftp site >>>> >>>> ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ >>>> >>>> pointless-1.4.9.tar.gz source >>>> pointless-1.4.9.linux executable >>>> >>>> scala-3.3.18.tar.gz source >>>> scala-3.3.18.linux executable >>>> >>>> >>>> On 5 Feb 2010, at 06:36, Sylvia Fanucchi wrote: >>>> >>>> >>>>> Use combat >>>>> >>>>> -----Original Message----- >>>>> From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of >>>>> Dr. STEPHEN SIN-YIN, CHUI >>>>> Sent: Friday, February 05, 2010 8:32 AM >>>>> To: [email protected] >>>>> Subject: [ccp4bb] HKL-MTZ conversion >>>>> >>>>> Dear All, >>>>> >>>>> can anyone of you using Bruker PROTEUM X8? How can I convert HKL to MTZ >>>>> in >>>>> CCP4i? >>>>> I want to do data analysis (TRUNCATE) for the dataset. >>>>> >>>>> Many thanks! >>>>> >>>>> stephen >>>>> >>>>> -- >>>>> Dr. Stephen Sin-Yin Chui >>>>> Research Assistant Professor, >>>>> Department of Chemistry, >>>>> The University of Hong Kong, Pokfulam Road, >>>>> Hong Kong SAR, China. >>>>> Tel: 22415814 (Office), 22415818 (X-ray Diffraction Laboratory) >>>>> <html><p><font face = "verdana" size = "0.8" color = "navy">This >>>>> communication is intended for the addressee only. It is confidential. If >>>>> you have received this communication in error, please notify us >>>>> immediately and destroy the original message. You may not copy or >>>>> disseminate this communication without the permission of the University. >>>>> Only authorized signatories are competent to enter into agreements on >>>>> behalf of the University and recipients are thus advised that the content >>>>> of this message may not be legally binding on the University and may >>>>> contain the personal views and opinions of the author, which are not >>>>> necessarily the views and opinions of The University of the >>>>> Witwatersrand, Johannesburg. All agreements between the University and >>>>> outsiders are subject to South African Law unless the University agrees >>>>> in writing to the contrary.</font></p></html> >>>>> >>>> -- -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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