Storing a complete 3D image set in memory is moderately challenging even for today's computers (probably several to several 10s of gigabytes, though you could perhaps cheat a bit), so programs would probably have to use old-fashioned double sort techniques to extract a zone. I wonder how the Bruker program does it
Phil
On 5 May 2010, at 17:20, George M. Sheldrick wrote:
> As Phil says, constructing an undistorted slice through reciprocal space
> is much harder than displaying integrated intensities. The Bruker APEX2
> software does this nicely and I understand that they can also convert
> MAR CCD and possibly some other frame formats to Bruker format, which
> presumably would be necessary to apply it to your data. Although intended
> for - and widely used by - small molecule crystallographers this should
> work equally well for macromolecules.
>
> 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 Wed, 5 May 2010, Phil Evans wrote:
>
>> I think he's looking for a program which will extract a plane from the raw 3D reciprocal space, as sampled by the raw images (ie before integration, but with the plane defined by the indexed lattice). That's a much harder job
>>
>> Phil
>>
>> On 5 May 2010, at 16:50, Tim Gruene wrote:
>>
>>> Hi Tillmann,
>>> what do you mean by 'raw intensities' as opposed to integrated data?
>>>
>>> Would xprep be an option for you? It reads XDS_ASCII.HKL, but that's of course
>>> after integration.
>>>
>>> But it should be easy to convert any (non-binary) file containing raw
>>> intensities into an hkl-file that you can read with xprep!?
>>>
>>> rlatt might be another program you are looking for.
>>>
>>> Tim
>>>
>>>
>>> On Wed, May 05, 2010 at 03:33:40PM +0200, Tillmann Heinisch wrote:
>>>> to my knowledge hklview just works with integrated data whereas I need to plot raw intensities along h, k and l to investigate reflection streakings. I heard such software is routinely used in small molecule crystallography.
>>>>
>>>> Tillmann
>>>> On May 5, 2010, at 3:18 PM, David Briggs wrote:
>>>>
>>>>> Hi Tillmann
>>>>>
>>>>> Will the CCP4 program HKLview do what you want?
>>>>>
>>>>> http://www.ccp4.ac.uk/html/hklview.html
>>>>>
>>>>> Cheers,
>>>>>
>>>>> Dave
>>>>>
>>>>> ============================
>>>>> David C. Briggs PhD
>>>>> Father, Structural Biologist and Sceptic
>>>>> ============================
>>>>> University of Manchester E-mail:
>>>>> [log in to unmask]
>>>>> ============================
>>>>> http://xtaldave.wordpress.com/ (sensible)
>>>>> http://xtaldave.posterous.com/ (less sensible)
>>>>> Twitter: @xtaldave
>>>>> Skype: DocDCB
>>>>> ============================
>>>>>
>>>>>
>>>>> On 5 May 2010 14:03, Tillmann Heinisch <[log in to unmask]> wrote:
>>>>> Hi,
>>>>> I have problems solving the structure of a protein crystal which seems to be disordered. In order to investigate the disorder it would be useful to have a precision photograph that shows reflections only in the [0kl] plane. Does anyone know software that can transform raw data to give intensity distribution in distinct zones of hkl?
>>>>>
>>>>>
>>>>> Many Thanks for your help,
>>>>> Tillmann
>>>>>
>>>>
>>>
>>> --
>>> --
>>> Tim Gruene
>>> Institut fuer anorganische Chemie
>>> Tammannstr. 4
>>> D-37077 Goettingen
>>>
>>> GPG Key ID = A46BEE1A
>>>
>>
|