Hello Charles:
Thanks for the information.
I am using version 2.25. But the "create_SolnXRayPot" does not take numQ
arguement. I am sure I am not doing it correctly, but not sure where.
---------------------
xray1 =
create_solnXRayPot('xray1',experiment="testc1.dat",preweighted=True,numQ=15)
TypeError: create_SolnXRayPot() got an unexpected keyword argument 'numQ'
--------------------
with best
-- Krish.
On Mon, Mar 1, 2010 at 9:00 AM, <xplor-nih-request at nmr.cit.nih.gov> wrote:
> Send Xplor-nih mailing list submissions to
> xplor-nih at nmr.cit.nih.gov
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
> or, via email, send a message with subject or body 'help' to
> xplor-nih-request at nmr.cit.nih.gov
>
> You can reach the person managing the list at
> xplor-nih-owner at nmr.cit.nih.gov
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Xplor-nih digest..."
>
>
> Today's Topics:
>
> 1. Re: SAXS data (Charles at schwieters.org)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 28 Feb 2010 16:14:44 -0500
> From: Charles at schwieters.org
> Subject: Re: [Xplor-nih] SAXS data
> To: Krish Krishnan <krish.csuf at gmail.com>
> Cc: xplor-nih at nmr.cit.nih.gov
> Message-ID: <E1NlqTW-0004XX-RM at ivy.wireless>
>
> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
>
>
> Hello Krish--
>
> >
> > Thanks for the fix on pdbLoad...
> >
> > I have been using the solution scattering potl. (following the examples
> on
> > the help pages). Without the solution scattering term all work well.
> > Whenever I use the solnScattering I get the following error:
> > "SystemError: xplor-nih error: only derivatives of uniform calcType are
> > supported". The protein is highly flexible and SAXS data has no
> significant
> > secondary structural details. (e.g part of the code at the end).
> >
> > If I am justified to use such a SAXS profile? If 'yes' is there a fix?
> >
>
> You may be justified in using the term, although an ensemble
> representation might be required. Anyway, the error message you get
> doesn't have anything to do with that aspect:
>
> For computational efficiency the SAXS data needs to be sampled
> uniformly in q. Prior to Xplor-NIH version 2.25, the datafile given to
> create_solnXRayPot had to have this uniform sampling. However, with the
> latest version, you can specify the numQ parameter to create_SolnXRayPot
> and it will use linear interpolation to get uniform sampling. The exact
> value to use for numQ varies, but if the SAXS curve is quite smooth, you
> might use something like numQ=15 or so. Then the second term created with
> create_SolnXRayPot might have numQ=30 for validation that the chi^2 or
> rmsd doesn't depend strongly on this number. If numQ=15 doesn't work,
> you can try increasing this value.
>
> best regards--
> Charles
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.4.10 (GNU/Linux)
> Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/>
>
> iEYEARECAAYFAkuK3MQACgkQPK2zrJwS/lZ+5QCeNFq2nHrqxtOnULAXxGZdxQ5G
> G58AnizCzcvq1qNBQPYwT1Bk+vpwP+DG
> =v5Zc
> -----END PGP SIGNATURE-----
>
>
> ------------------------------
>
> _______________________________________________
> Xplor-nih mailing list
> Xplor-nih at nmr.cit.nih.gov
> http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
>
>
> End of Xplor-nih Digest, Vol 85, Issue 1
> ****************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20100302/4af2086d/attachment.html
