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Hi Mike,<br>
<br>
If it is just a matter of computing a Fourier transform that is
easy. Chimera already has libraries that does that. The trouble will
be parsing the CIF file. Chimera reads molecular structure CIF and
mmCIF files using a third party library called mmLib. I don't know if
mmLib will read the structure factors. If you send me an example CIF
file with structure factors I'll give it a try.<br>
<br>
Tom<br>
<br>
-------- Original Message --------<br>
Subject: Re: [Chimera-users] Centro-symmetric space groups<br>
From: Michael Day<br>
To: Tom Goddard<br>
Date: 9/4/09 12:41 PM<br>
<blockquote cite="mid:37EC1BEC-4B90-4EC0-BE51-4A862A2A10FA@caltech.edu"
type="cite">Hi Tom,
<div><br>
</div>
...<br>
<div><br>
</div>
<div>If I had to lobby for any particular ticket on your list it
would be #201. What I would add in way of description on that ticket is
that I'm not talking about using SHELX in Chimera. What I meant to say
is for Chimera to read a standard format CIF file containing the
reciprocal space transform of the real space electron density. The fft
routines to transform back to real space have been around forever and
are in most all modern languages. </div>
<div><br>
</div>
<div>All crystallography packages can write this type of file
containing h,k,l F(obs)^2^, sig(F(obs)^2^), F(calc) and phi (phase
angle in degrees). This the preferred format for sending data to the
PDB.</div>
<div><br>
</div>
<div>I'm not looking to add a bunch of "stuff" to your already huge
pile but I thought most of this was already in the public domain. After
all, nothing is impossible for the guy that doesn't have to do it. It's
all easy and straightforward, right? ;0)</div>
<div><br>
</div>
<div>As for the issue of reading the CIF, P21/n is a very common
alternate setting of P21/c and the PDB symmetry list does not contain
it.</div>
<div><br>
</div>
<div>Thanks again!!<br>
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<div>Cheers,</div>
<div>Mike</div>
<div><br>
</div>
<div><<<
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<div>Dr. Michael W. Day</div>
<div>Director - X-ray Crystallography Lab & Molecular Observatory</div>
<div>California Institute of Technology</div>
<div>Mail Code 139-74</div>
<div>Pasadena, CA 91125</div>
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