disorderedmaterials / dissolve

Structure refinement software for total scattering data
GNU General Public License v3.0
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Ability to assign fractional masses to SpeciesAtoms #1954

Open trisyoungs opened 1 week ago

trisyoungs commented 1 week ago

Describe the feature / issue To achieve better control over phantom atoms, as well as allow the use of e.g. core-shell models, we need the ability to be able to specify a non-standard mass for individual SpeciesAtoms, rather than rely on those tabulated values in AtomicMass.

This probably warrants the introduction of a new type of phantom atom which can contribute its mass to the overall mass of its Species.