Cryson .fit files 3 or 4 columns

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
Post Reply
Message
Author
Anne M
Member
Posts: 9
Joined: 2012.06.05 16:46

Cryson .fit files 3 or 4 columns

#1 Post by Anne M » 2017.09.20 16:03

Dear ATSAS team,
I am trying to calculate many SANS profiles from pdb to combine them using multifoxs, which need .fit files of 3 columns. If I use the windows Graphical interface, I do have a 3-column .fit file, but I treat pdb files one by one... If I use the command-line version (windows or linux), the resulting .fit files are 4-columns. What is this 4th column? What should I do to get the 3-column .fit files from a long list of pdb files?
Thanks a lot.
Anne

User avatar
AL
Administrator
Posts: 651
Joined: 2007.08.03 18:55
Location: EMBL Hamburg, Germany
Contact:

Re: Cryson .fit files 3 or 4 columns

#2 Post by AL » 2017.09.21 14:33

Anne M wrote:If I use the command-line version (windows or linux), the resulting .fit files are 4-columns. What is this 4th column?
The columns are:
  • s [1/A]
    Iexperimental(s)
    errexperimental
    Ifit(s)
Anne M wrote:What should I do to get the 3-column .fit files from a long list of pdb files?
Please use the "-err=N" option to exclude the experimental errors from the fit file.

Anne M
Member
Posts: 9
Joined: 2012.06.05 16:46

Re: Cryson .fit files 3 or 4 columns

#3 Post by Anne M » 2017.09.21 15:33

Perfect, thank you very much Al.

Anne

Post Reply