CRYSOL fitting error

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
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weifeng.shang
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Posts: 13
Joined: 2007.12.07 17:15
Location: Chicago

CRYSOL fitting error

#1 Post by weifeng.shang » 2016.03.21 17:31

I am not sure whether it is a bug in crysol.
I attached all the files for the crysol run and it gives Chi2 of about 8977.

Created by CRYSOL v. 28 on 18-Mar-2016 12:28:34

Batch: crysol 5fcd-A.pdb speg.dat
Data file name ......................................... : speg.dat
Model: 5fcd-A.pdb Rg: 20.75 Run: 00 Chi^2: 8977.02

I am using debian 8 and atsas 2.7.1. The same data works fine with older version of CRYSOL in atsas 2.5 which gives Chi2 = 1.76.

What is related to the Chi2 problem is that sasref/eom/bunch are not working properly.

Could someone in the ATSAS team please investigate?
Thanks!
Weifeng

For the moment I have to go back to ATSAS 2.5
Attachments
5fcd-A00.log
(2.92 KiB) Downloaded 79 times
5fcd-A00.fit
(70.76 KiB) Downloaded 77 times
speg.dat
(56.42 KiB) Downloaded 57 times
5fcd-A.pdb
(431.02 KiB) Downloaded 75 times

SaxsMax
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Posts: 342
Joined: 2007.08.03 19:16

Re: CRYSOL fitting error

#2 Post by SaxsMax » 2016.03.22 13:41

Weifeng, thank you for the report.
The issue is caused by the second but last point with zero intensity and error.
3.893170e-01 0.000000e+00 0.000000e+00
We should correct this in the next 2.7.2 release.
For the moment you could simply remove this point from the data file

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