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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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Preserve same order in function inputs and outputs #30

Closed pierrepo closed 3 months ago

pierrepo commented 3 months ago

With the function find_ion_solvant():

https://github.com/pierrepo/grodecoder/blob/1a4bb0fa6b62cd8066634b92ea01e18cf6b459c0/grodecoder.py#L623C1-L623C67

it could be a good practice to preserve the same order for input and output arguments:

universe, molecular_inventory = find_ion_solvant(universe, molecular_inventory, target_ion)