Kay suggestion is better than mine which would have been <a href="http://www.doe-mbi.ucla.edu/~sawaya/anisoscale/">http://www.doe-mbi.ucla.edu/~sawaya/anisoscale/</a><br><br><div class="gmail_quote">On 16 July 2010 03:16, Frank von Delft <span dir="ltr"><<a href="mailto:frank.vondelft@sgc.ox.ac.uk">frank.vondelft@sgc.ox.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div bgcolor="#ffffff" text="#000000">
Ah.... I was wondering about that: thanks for the pointer!!<div><div></div><div class="h5"><br>
<br>
<br>
On 15/07/2010 17:38, Kay Diederichs wrote:
</div></div><blockquote type="cite"><div><div></div><div class="h5">Hi
Frank,
<br>
<br>
"such a tool" is at
<br>
<a href="http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Aniso_cutoff" target="_blank">http://strucbio.biologie.uni-konstanz.de/xdswiki/index.php/Aniso_cutoff</a>
<br>
<br>
where it's meant to be applied to INTEGRATE.HKL which comes out of XDS.
<br>
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.
<br>
<br>
HTH,
<br>
<br>
Kay
<br>
<br>
<blockquote type="cite">Message: 1
<br>
Date: Thu, 15 Jul 2010 06:32:40 +0100
<br>
From: Frank von Delft<a href="mailto:frank.vondelft@sgc.ox.ac.uk" target="_blank"><frank.vondelft@sgc.ox.ac.uk></a>
<br>
To: PHENIX user mailing list<a href="mailto:phenixbb@phenix-online.org" target="_blank"><phenixbb@phenix-online.org></a>
<br>
Subject: [phenixbb] Selecting ellipsoid of data
<br>
Message-ID:<a href="mailto:4C3E9D78.5030203@sgc.ox.ac.uk" target="_blank"><4C3E9D78.5030203@sgc.ox.ac.uk></a>
<br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
<br>
<br>
Hi, is there a tool in phenix that allows me to select an ellipsoid of
<br>
data -- specified e.g. by the highest resolutions in three reciprocal
<br>
lattice directions. (Yes, I'm playing with anisotropy, "playing" being
<br>
the operative word.)
<br>
<br>
phx
<br>
<br>
<br>
------------------------------
<br>
<br>
Message: 2
<br>
Date: Wed, 14 Jul 2010 22:47:30 -0700
<br>
From: "Ralf W. Grosse-Kunstleve"<a href="mailto:rwgk@cci.lbl.gov" target="_blank"><rwgk@cci.lbl.gov></a>
<br>
To: <a href="mailto:phenixbb@phenix-online.org" target="_blank">phenixbb@phenix-online.org</a>
<br>
Subject: Re: [phenixbb] Selecting ellipsoid of data
<br>
Message-ID:<a href="mailto:201007150547.o6F5lUoL018490@cci.lbl.gov" target="_blank"><201007150547.o6F5lUoL018490@cci.lbl.gov></a>
<br>
Content-Type: text/plain; charset=us-ascii
<br>
<br>
Hi Frank,
<br>
<br>
<blockquote type="cite">Hi, is there a tool in phenix that allows
me to select an ellipsoid of
<br>
data -- specified e.g. by the highest resolutions in three reciprocal
<br>
lattice directions. (Yes, I'm playing with anisotropy, "playing" being
<br>
the operative word.)
<br>
</blockquote>
<br>
I'm not aware of such a tool.
<br>
<br>
Ralf
<br>
<br>
<br>
------------------------------
<br>
<br>
Message: 3
<br>
Date: Thu, 15 Jul 2010 07:15:58 +0100
<br>
From: Frank von Delft<a href="mailto:frank.vondelft@sgc.ox.ac.uk" target="_blank"><frank.vondelft@sgc.ox.ac.uk></a>
<br>
To: "Ralf W. Grosse-Kunstleve"<a href="mailto:rwgk@cci.lbl.gov" target="_blank"><rwgk@cci.lbl.gov></a>, PHENIX user
mailing
<br>
list<a href="mailto:phenixbb@phenix-online.org" target="_blank"><phenixbb@phenix-online.org></a>
<br>
Subject: Re: [phenixbb] Selecting ellipsoid of data
<br>
Message-ID:<a href="mailto:4C3EA79E.2030503@sgc.ox.ac.uk" target="_blank"><4C3EA79E.2030503@sgc.ox.ac.uk></a>
<br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
<br>
<br>
Hi Ralf
<br>
<br>
Yeah, I figured. So if I want to use cctbx, where do I start? Just a
<br>
pointer to a) package and b) function where I'll see the syntax.
<br>
<br>
So equation for ellipsoid is x^2/a^2 + y^2/b^2 + z^2/c^2 = 1; so I
<br>
imagine I take each reflection, convert each of h,k,l to 1/reso, and
<br>
with a = 1/res(a*), I just check whether the above is< 1.
<br>
<br>
The main thing I still need is to convert h,k,l into orthogonal
<br>
coordinates.... or do I? I suppose I don't, as what I care for is not
<br>
whether it's "really" an ellipsoid, only whether it cuts through miller
<br>
index space anisotropically.
<br>
<br>
Hmmmm... I may be able to do it in sftools; but if you can
in<1minute
<br>
give me a link to where to look to get started in cctbx, that would be
<br>
awesome.
<br>
<br>
(Thanks for listening :)
<br>
<br>
<br>
<br>
<br>
<blockquote type="cite">Hi Frank,
<br>
<br>
<br>
<blockquote type="cite">Hi, is there a tool in phenix that allows
me to select an ellipsoid of
<br>
data -- specified e.g. by the highest resolutions in three reciprocal
<br>
lattice directions. (Yes, I'm playing with anisotropy, "playing" being
<br>
the operative word.)
<br>
<br>
</blockquote>
I'm not aware of such a tool.
<br>
<br>
Ralf
<br>
</blockquote>
</blockquote>
<br>
</div></div><pre><fieldset></fieldset>
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