This PR tidies "unique site" generation - these are instances of a SpeciesSite description occurring in the same Species. These instances are generated from either dynamic element / atom type selection, or via NETA fragment description. Previously, the generated vectors of indices corresponding to the origin, xAxis, yAxis, as well as "all involved atoms" were held in separate std::vectors of std::vectors which was a bit messy. Here we introduce a SpeciesSiteInstance class to knit the information corresponding to individual instances together more tightly.
This PR tidies "unique site" generation - these are instances of a
SpeciesSitedescription occurring in the sameSpecies. These instances are generated from either dynamic element / atom type selection, or via NETA fragment description. Previously, the generated vectors of indices corresponding to the origin, xAxis, yAxis, as well as "all involved atoms" were held in separatestd::vectors ofstd::vectors which was a bit messy. Here we introduce aSpeciesSiteInstanceclass to knit the information corresponding to individual instances together more tightly.