Kinetica.jl API

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Conversion

Property Calculation

Kinetica.get_species_stats!Function
get_species_stats!(sd::SpeciesData[, refresh=false])

Gets statistics about the species in sd.

Calculates values for the following useful statistics, which are placed in the species data cache at sd.cache with a key for each property:

  • Average COM-atom radius of species (:radii)
  • Molecular weight of species (:weights)

Only calculates statistics for species without defined values, unless refresh=true which causes all statistics for every species to be updated.

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