Hi all,
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!
SAXS from P(r)
pddffit
Sure, it is called pddffit.
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.
Code: Select all
$ pddffit --help
Usage: pddffit <PDDFFILE> <DATFILE> [OPTION]
Fits a pair distance distribution function to experimental data.
Known Options:
-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 <atsas@embl-hamburg.de>.
Re: SAXS from P(r)
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).
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).
Re: pddffit
You may take any "template" curve, run pddffit, then remove the second and third column from the output file.