Question about loading a P(r) curve in CSV format

[Feng Yu]

Hi Jesse,

I calculated the P(r) curve for given structures with my own python program and stored as a csv file. The columns I have is r and P(r). Are there any tools or methods that can let me load it into the RAW so that I can run DENSS or other programs?

Thank you.

Best

Feng Yu

[Jesse Hopkins]

Hi Feng Yu,

I've been out of the office, and just getting to this now. Since you're doing this in python, my suggestion would be to use the RAW API:

https://bioxtas-raw.readthedocs.io/en/latest/api.html

You could create an IFTM object (https://bioxtas-raw.readthedocs.io/en/latest/api/profiles_and_ifts.html) and then save it with the API as a .ift file. This could be loaded into the RAW GUI and processed as any other IFT (note that it wouldn't be compatible with DAMMIF, which requires GNOM output, but you could still use DENSS on it).

If you're interested in that approach I can certainly provide more guidance if you get stuck somewhere while trying to do it.

All the best.

- Jesse

----

Jesse Hopkins, PhD (he/him)

Director, BioCAT

Sector 18, Advanced Photon Source

Research Associate Professor, Illinois Tech

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