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ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
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[BUG] Change default r and q values for the static structure factor #473

Open ChiCheng45 opened 2 weeks ago

ChiCheng45 commented 2 weeks ago

Description of the error As done for the PDF job (#470) the static structure factor default r and q values need to be updated so the results are meaningful.

Here is the static structure factor with the current default values (0 to 10 step 1 for both r and q).

image

Here is what I get when I change the step size for both q and r to 0.01 for example. image

gonzalezma commented 2 weeks ago

The value at Q=0 is also not meaningful. If you want/can do a further modification, it would be useful to set by default Qmin = (2*pi)/Lmax, where Lmax would be the largest dimension of the simulation box.