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SAXS from P(r)
Posted: 2019.08.16 13:55
just a quick question - is there a tool in ATSAS package that allows calculating the SAXS curve from a given P(r) function, opposite direction that gnom does?
Thank you in advance!
Posted: 2019.08.19 08:42
Sure, it is called pddffit.
Code: Select all
$ pddffit --help
Usage: pddffit <PDDFFILE> <DATFILE> [OPTION]
Fits a pair distance distribution function to experimental data.
-o, --output=FILE write the output to this file instead of stdout
-v, --version print version information and exit
-h, --help print this help and exit
Report bugs to <firstname.lastname@example.org>.
The PDDFFILE should be in a three-column format. The intensity calculated from the p(r) will be in the fourth column of the output file.
Re: SAXS from P(r)
Posted: 2019.08.19 13:26
Hi AL, thank you for the quick and kind answer.
pddffit asks for two arguments, P(r) and experimental curve?
can I do something if I have only P(r) function, but not any curve. And I want to predict SAXS curve only from P(r).
Posted: 2019.08.20 13:33
You may take any "template" curve, run pddffit, then remove the second and third column from the output file.