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De-jankify implementation of DOP in polymer building #24

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timbernat opened this issue Oct 18, 2024 · 0 comments
Open
5 tasks

De-jankify implementation of DOP in polymer building #24

timbernat opened this issue Oct 18, 2024 · 0 comments
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api breaking Will change how codes invoking a part of polymerist will be written enhancement New feature or request

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@timbernat
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The current way DOP (degree of polymerization) is defined in polymers.building.build_linear_polymer() is highly non-intuitive and case-specific to an AB/BA sequenced linear polymer. Planned Improvements to this include:

  • Removing the DOP - 2 hardcode
  • Replace DOP input with num_monomers input (which is much less ambiguous)
    • Correcting internals with explicit calculation based on requested DOP, sequence length, and the two terminal groups, namely DOP_mbuild = (num_monomers - 2) / len(sequence), with failure when this is not an int (incompatible sequence)
  • Correct logging of target DOP to reflect these changes
  • Update polymerist_examples to reflect these changes
@timbernat timbernat added enhancement New feature or request api breaking Will change how codes invoking a part of polymerist will be written labels Oct 18, 2024
@timbernat timbernat self-assigned this Oct 18, 2024
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Labels
api breaking Will change how codes invoking a part of polymerist will be written enhancement New feature or request
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