ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
GNU General Public License v3.0
18 stars 4 forks source link

[ENHANCEMENT] Q vector generation: load a user-provided array #458

Open MBartkowiakSTFC opened 3 weeks ago

MBartkowiakSTFC commented 3 weeks ago

Is your feature request related to a problem? Please describe. Some users dealing with crystalline systems have measured inelastic neutron scattering data at specific values of H, K, L, dE. Instead of using a q-vector generator, they would prefer MDANSE just to load a list of HKL values which they already prepared elsewhere.

Describe the solution you'd like A mock generator could be implemented, which takes as an input parameter the filename from which to load the vectors.

Describe alternatives you've considered Going back to the way MDANSE used to work, we could then also save our own vector definitions as files and load them for analysis runs.

Additional context The important thing is to save the q vectors together with the other input files, and not in a global definition directory. The format of the q vector file remains to be specified.