Fix desorption checking logic in Analysis.Diatomic
#376
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reinimaurer1
reviewed
Mar 7, 2025
| @@ -152,32 +152,32 @@ function minimum_distance_translation(config::AbstractVector, ind1::Int, ind2::I | |||
| return minimum_distance_translation(get_positions(config),ind1,ind2,simulation.cell;cutoff=cutoff) | |||
| end | |||
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| function pbc_distance(config::Matrix, ind1, ind2, sim::AbstractSimulation; args...) | |||
| function pbc_distance(config::Matrix, ind1::int_or_index, ind2::int_or_index, sim::AbstractSimulation; args...) | |||
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I am not sure I link this int_or_index
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Analysis.Diatomic.surface_distance_conditionwas incorrectly callingAnalysis.Diatomic.surface_normal_heightwithout asurface_normalargument, which was included in asymdiffcall to find all non-diatomic atom indices instead.This resulted in these atom indices being returned as
Float64s, which caused indexing to fail down the line.Fixes #367.