ISISNeutronMuon / ISISNeutronMuon/MDANSE

[ENHANCEMENT] Inter and intramolecular components of the DCSF and CCF

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enhancement
Dominant language
Python
Stars
29
Forks
8
Avg merge
2d 12h
Merged PRs (30d)
9

Description

**Is your feature request related to a problem? Please describe.**
Currently in MDANSE, the PDF, SSF, and the distinct part of the van Hove functions split their results into inter- and intra-molecular components. Given that the intermediate scattering function, dynamic coherent structure factor, and current correlation functions are related, we should also allow these to be split up into inter and intramolecular components.

**Describe the solution you'd like**
Similar outputs to the PDF, SSF, and the distinct part of the van Hove function so that there are inter, intra, and total results.

**Additional context**
See Section 2.5 of Principles of Neutron Scattering from Condensed Matter for equations and other details.

Contributor guide

No contributing guide indexed for this repository

Research direction

Start by comparing how the PDF, SSF, and distinct van Hove analyses produce inter-, intra-, and total results. Read Section 2.5 of Principles of Neutron Scattering from Condensed Matter for the equations, then apply the resulting design to the intermediate scattering function, dynamic coherent structure factor, and current correlation functions. Done means each provides inter, intra, and total outputs.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
data
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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