Change limits on fitting parameters: command line

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA, PyMOL plugin SASpy
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Change limits on fitting parameters: command line

#1 Post by dmichala » 2021.06.22 19:29

Is there an option using crysol on the command line to change the limits of the fit parameters? I see there is an option in the interactive mode but I have thousands of models I would like to evaluate.

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crysol < answers.txt

#2 Post by AL » 2021.07.21 16:33

No. To see all CRYSOL command-line options please type

Code: Select all

crysol --help
To run CRYSOL multiple times when specifying options in the "interactive" mode, you could prepare an answer file and feed it to CRYSOL in a script.
On Linux, the answer file is usually made with tee.
On Windows, you may create this file manually in a text editor.

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