Re: [ccp4bb] CHOOCH problem

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CCP4bb <-- 2007 <-- July 2007 <-- 06 July 2007

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From: "Herbert J {- dot -} Bernstein" yaya {- at -} BERNSTEIN-PLUS-SONS {- dot -} COM
Date: 2007-07-06

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Subject: Re: CHOOCH problem
From: William Scott wgscott {- at -} CHEMISTRY {- dot -} UCSC {- dot -} EDU
Date: 2007-07-06

If you have phenix

% cctbx.form_factor_query element=Br wavelength=13474.00 unit=ev

Information from Sasaki table about Br (Z = 35) at 13474.0 ev
fp: -9.48706
fdp: 1.36565

I don't know enough about chooch or gsl to answer your question about what
is going wrong.

Bill

Truc Kim wrote:
> Hello everyone,
> I used CHOOCH program to find f' and f" value for bromide. My input file
> was
> modified that the 1st column is the energy and 2nd column is X-ray flux.
> Could you tell me the problem when I got the following information:
>
> Spectrum over br K edge at theoretical energy of 13474.00 eV
> Warning: Insufficient data - assuming constant value of 3.621363 in
> normalisation
> gsl: qag.c:261: ERROR: could not integrate function
> Default GSL error handler invoked.
> Abort
>
>
> Thank you very much,
>

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CCP4bb <-- 2007 <-- July 2007 <-- 06 July 2007

Previous message:
Subject: Re: The CCP4 license is ambiguous
From: "Herbert J {- dot -} Bernstein" yaya {- at -} BERNSTEIN-PLUS-SONS {- dot -} COM
Date: 2007-07-06

Next message:
Subject: space group R3(R32) or H3(H32)?
From: linwoo kang linwookang {- at -} GMAIL {- dot -} COM
Date: 2007-07-06