[SasView Users] Inquiry regarding fitting the SAXS data

Thu Apr 18 08:27:57 EDT 2024

Dear Stephen,

Thank you very much. It works now! I created a new python file for the new model instead of saving it into the older one.
[cid:b9fe5172-e2bb-44ca-be5f-27a588d5a30a]

Kind regards,

Rini PR

PhD candidate

Institute for Energy Technology (IFE)

Kjeller, Norway

Workplace:

Soft and Complex matter lab

Department of Physics

Norwegian University of Science and Technology (NTNU)

Trondheim, Norway

________________________________
From: Stephen King - STFC UKRI <stephen.king at stfc.ac.uk>
Sent: Thursday, April 18, 2024 12:10
To: Rini P R <rinipr at stud.ntnu.no>
Cc: users at sasview.org <users at sasview.org>
Subject: RE: [SasView Users] Inquiry regarding fitting the SAXS data

Dear Rini,

Your file is called example1 but the model name is called example2. Please can you make them the same and try again. In the tutorial example (p9) it does say save the file as example2. The actual names are less important than the need for them to be the same. This is a bug we haven’t gotten around to fixing yet.

Kind regards,
Steve

From: Rini P R <rinipr at stud.ntnu.no>
Sent: 18 April 2024 10:53
To: King, Stephen (STFC,RAL,ISIS) <stephen.king at stfc.ac.uk>
Cc: users at sasview.org
Subject: Re: [SasView Users] Inquiry regarding fitting the SAXS data

Dear Stephen,

Thank you for the email. I downloaded the latest version from the website and tried again. But I am getting a different error message.

[cid:image004.png at 01DA9181.07312180]

[cid:image005.png at 01DA9181.07312180]

Best regards,

Rini PR

PhD candidate

Institute for Energy Technology (IFE)

Kjeller, Norway

Workplace:

Soft and Complex matter lab

Department of Physics

Norwegian University of Science and Technology (NTNU)

Trondheim, Norway

________________________________

From: Stephen King - STFC UKRI <stephen.king at stfc.ac.uk<mailto:stephen.king at stfc.ac.uk>>
Sent: Thursday, April 18, 2024 11:18
To: Rini P R <rinipr at stud.ntnu.no<mailto:rinipr at stud.ntnu.no>>
Cc: users at sasview.org<mailto:users at sasview.org> <users at sasview.org<mailto:users at sasview.org>>
Subject: RE: [SasView Users] Inquiry regarding fitting the SAXS data

Dear Rini,

Please could you install release version 5.0.6 and try that.

Kind regards,

Steve King

On behalf of the Development Team

SasView is a not-for-profit collaboration. If you would like to get involved, please visit https://www.sasview.org/contribute/

From: users <users-bounces at lists.sasview.org<mailto:users-bounces at lists.sasview.org>> On Behalf Of Rini P R via users
Sent: 18 April 2024 10:12
To: Paul Butler <butlerpd at udel.edu<mailto:butlerpd at udel.edu>>
Cc: users at sasview.org<mailto:users at sasview.org>
Subject: Re: [SasView Users] Inquiry regarding fitting the SAXS data

Hi Paul,

Thank you very much for your email and for providing all the helpful links. It helps a lot!

I have found that the Raspberry model is not suitable for my systems, so I have created a plugin model using the power law and a cylinder. However, I needed to include the hayter_msa as structure factor. The tutorial showed how to include the structure factor in these plugin models, and I tried to follow the same steps.

[cid:image006.png at 01DA9181.07312180]

[cid:image007.png at 01DA9181.07312180]

But when I tried to do that I am getting an error message in Sasview as

[cid:image008.png at 01DA9181.07312180]

I tried to multiply the plugin model with structure factor, but I do not get the screen that I am supposed to get.

I am using sasview 6.0.0a1 which I downloaded from the github.

Could you please look into it and tell me what is the source of the error?

Best regards,

Rini PR

PhD candidate

Institute for Energy Technology (IFE)

Kjeller, Norway

Workplace:

Soft and Complex matter lab

Department of Physics

Norwegian University of Science and Technology (NTNU)

Trondheim, Norway

________________________________

From: Paul Butler <butlerpd at udel.edu<mailto:butlerpd at udel.edu>>
Sent: Wednesday, April 17, 2024 16:46
To: Rini P R <rinipr at stud.ntnu.no<mailto:rinipr at stud.ntnu.no>>
Cc: users at sasview.org<mailto:users at sasview.org> <users at sasview.org<mailto:users at sasview.org>>
Subject: Re: [SasView Users] Inquiry regarding fitting the SAXS data

Hi Rini,

Just to clarify your question. I assume you are saying that the “raspberry model,” which was developed by the Pozzo group at the University of Washington to model pickering emulsions is not suitable for your case and you have developed your own plugin model?

Or is the question how to write a plugin model based on a model you have developed theoretically? Or is the question that your plugin does not allow you to multiply a structure factor with it?. Or are you wanting to write your own structure factor plugin? If in fact that next to last is what you are looking for, that should be pretty straightforward. Basically you will need to define the effective radius for interactions in your plugin model as described here: https://www.sasview.org/docs/user/qtgui/Perspectives/Fitting/plugin.html#form-factors

If you also want to be able to include the beta approximation option you will also need to calculate the F(Q) in your model (currently would require a c model) and declare that Fq is available in the python part of your model as described here: https://www.sasview.org/docs/user/qtgui/Perspectives/Fitting/plugin.html#structure-factors

Finally, if you want to create a structure factor you just need to include that flag (structure_factor=true) as explained here: https://www.sasview.org/docs/user/qtgui/Perspectives/Fitting/plugin.html#model-definition

Also we now have a tutorial on writing custom models available here: https://www.sasview.org/downloads/creating_custom_fitting_models_in_sasview_v5.pdf

Let me know if any of this helps, if you need more information, or if you are looking for something completely different

Stay safe

Paul Butler

developer team member

On Wed, Apr 17, 2024 at 5:11 AM Rini P R via users <users at lists.sasview.org<mailto:users at lists.sasview.org>> wrote:

Dear SasView Team,

I hope this message finds you well. My name is Rini and I am a PhD candidate in the Department of Physics at the Norwegian University of Science and Technology, Trondheim, Norway.

I have a specific question and I'm not sure who to contact. We are working with Pickering emulsions made with food-grade materials and have encountered challenges in fitting the data from our recent SAXS experiment with the available models. We have concluded that combining a structure factor with our current plugin model will enable us to fit our data and extract the information we need.

Could you please direct me to the right person or help me get in touch with someone who can assist us with modifying the model as described?

Thank you in advance for your time and support.

Best regards,

Rini PR

PhD candidate

Institute for Energy Technology (IFE)

Kjeller, Norway

Workplace:

Soft and Complex matter lab

Department of Physics

Norwegian University of Science and Technology (NTNU)

Trondheim, Norway

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