camm / sassena

Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
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Be more explicit about the scattering length database #13

Closed thamnos closed 7 years ago

thamnos commented 7 years ago

So far, sassena reads a file "db.xml" in the same folder as scatter.xml which links to n/x coh/inc scattering lengths. There is no indication of which scattering lengths sassena actually used in the computation. Switching between coh/inc requires changes in both files. Since the database is loaded without further notification, there is no second chance to realize that one forgot to adjust db.xml.

We propose to be more explicit about which scattering lengths should be / are used:

An additional advantage of this method is that the database does not have to be copied each time a new simulation is evaluated: it can be kept at a central place and the absolute or relative path to it can be given in each scatter.xml.