[phenixbb] Selecting ellipsoid of data

[Frank von Delft]

Ah.... I was wondering about that:  thanks for the pointer!!


On 15/07/2010 17:38, Kay Diederichs wrote:
> Hi Frank,
>
> "such a tool" is at
> http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Aniso_cutoff
>
> where it's meant to be applied to INTEGRATE.HKL which comes out of XDS.
> Doing it this way has the benefit that the statistics printed out by 
> XDS' CORRECT (or SCALA/TRUNCATE; there are people who prefer that 
> route) match the data you refine agains.
>
> HTH,
>
> Kay
>
>> Message: 1
>> Date: Thu, 15 Jul 2010 06:32:40 +0100
>> From: Frank von Delft<frank.vondelft at sgc.ox.ac.uk>
>> To: PHENIX user mailing list<phenixbb at phenix-online.org>
>> Subject: [phenixbb] Selecting ellipsoid of data
>> Message-ID:<4C3E9D78.5030203 at sgc.ox.ac.uk>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> Hi, is there a tool in phenix that allows me to select an ellipsoid of
>> data -- specified e.g. by the highest resolutions in three reciprocal
>> lattice directions.  (Yes, I'm playing with anisotropy, "playing" being
>> the operative word.)
>>
>> phx
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Wed, 14 Jul 2010 22:47:30 -0700
>> From: "Ralf W. Grosse-Kunstleve"<rwgk at cci.lbl.gov>
>> To: phenixbb at phenix-online.org
>> Subject: Re: [phenixbb] Selecting ellipsoid of data
>> Message-ID:<201007150547.o6F5lUoL018490 at cci.lbl.gov>
>> Content-Type: text/plain; charset=us-ascii
>>
>> Hi Frank,
>>
>>> Hi, is there a tool in phenix that allows me to select an ellipsoid of
>>> data -- specified e.g. by the highest resolutions in three reciprocal
>>> lattice directions.  (Yes, I'm playing with anisotropy, "playing" being
>>> the operative word.)
>>
>> I'm not aware of such a tool.
>>
>> Ralf
>>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Thu, 15 Jul 2010 07:15:58 +0100
>> From: Frank von Delft<frank.vondelft at sgc.ox.ac.uk>
>> To: "Ralf W. Grosse-Kunstleve"<rwgk at cci.lbl.gov>,    PHENIX user mailing
>>     list<phenixbb at phenix-online.org>
>> Subject: Re: [phenixbb] Selecting ellipsoid of data
>> Message-ID:<4C3EA79E.2030503 at sgc.ox.ac.uk>
>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>> Hi Ralf
>>
>> Yeah, I figured.  So if I want to use cctbx, where do I start?  Just a
>> pointer to a) package and b) function where I'll see the syntax.
>>
>> So equation for ellipsoid is x^2/a^2 + y^2/b^2 + z^2/c^2  = 1;  so I
>> imagine I take each reflection, convert each of h,k,l to 1/reso, and
>> with a = 1/res(a*), I just check whether the above is<  1.
>>
>> The main thing I still need is to convert h,k,l into orthogonal
>> coordinates.... or do I?  I suppose I don't, as what I care for is not
>> whether it's "really" an ellipsoid, only whether it cuts through miller
>> index space anisotropically.
>>
>> Hmmmm... I may be able to do it in sftools;  but if you can in<1minute
>> give me a link to where to look to get started in cctbx, that would be
>> awesome.
>>
>> (Thanks for listening :)
>>
>>
>>
>>
>>> Hi Frank,
>>>
>>>
>>>> Hi, is there a tool in phenix that allows me to select an ellipsoid of
>>>> data -- specified e.g. by the highest resolutions in three reciprocal
>>>> lattice directions.  (Yes, I'm playing with anisotropy, "playing" 
>>>> being
>>>> the operative word.)
>>>>
>>> I'm not aware of such a tool.
>>>
>>> Ralf
>
>
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