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basic.select method can be faster when element is diferent from 'atom' and syntax='MolSysMT' #110

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dprada opened this issue Apr 22, 2024 · 0 comments
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optimization About speeding up the library

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dprada commented Apr 22, 2024

When a selection is done with element different from 'atom' over a molecular system with a foreign form, multiple conversions are executed and can be avoided. For instance:

  • The native MolSysMT selector needs a conversion to 'molsysmt.Topology'.
  • The atom_indices to element indices filter needs another conversion to 'molsysmt.Topology'.
  • If the argument mask is used, another conversion to 'molsysmt.Topology' is required.

The process can be optimized with a single conversion in case syntax='MolSysMT'.

@dprada dprada added the optimization About speeding up the library label Apr 22, 2024
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