Rework sample, atomic-weights, subclassing Sample, output functionality in Sample
- Rename sample data,
coh
andincoh
is always used for coherent (collective) and inocherent (self) part of scattering functions - Add total
Fqt
etc to sample - subclass sample for dynamic and static
- add useful sample properties
- rework atomic-weighting with q-dependent form factors from
Weights
class - Reshape static structure factor S(q) to
(Nq, 1)
to make it work nicely with all post-processing functions - Fix bugs where static structure factor could not be spherical averaged
- some more tests
See these notes on interface design
Closes #120 (closed)
Edited by Erik Fransson