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System: support multiple secondary structures per fragment#279

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tk/system
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System: support multiple secondary structures per fragment#279
tkemmer wants to merge 2 commits intodevelopfrom
tk/system

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@tkemmer tkemmer commented Mar 17, 2026

Breaking changes:

  • The private column/field secondary_structure_idx has been removed from FragmentTable/Fragment
  • Instead, SecondaryStructureTable/SecondaryStructure has now two additional private columns/fields first_fragment_idx and last_fragment_idx
  • SecondaryStructure(...) requires an initial fragment as well as an terminal fragment instead of a chain, similar to its representation in PDB files:
# old behavior
SecondaryStructure(chain, ...)

# new behavior
SecondaryStructure(first_fragment, last_fragment, ...)
  • Fragment(...)/Residue(...)/Nucleotide(...) no longer accept a secondary structure as their first argument
  • parent_secondary_structure(...) has been removed (and incorporated into secondary_structures(...))
# old behavior
parent_secondary_structure(fragment)

# new behavior
secondary_structures(fragment)
  • push!(chain, secondary_structure) has been removed without replacement

@tkemmer tkemmer added this to the v0.7 milestone Mar 17, 2026
@tkemmer tkemmer self-assigned this Mar 17, 2026
@tkemmer tkemmer added enhancement New feature or request breaking change labels Mar 17, 2026
@tkemmer tkemmer linked an issue Mar 17, 2026 that may be closed by this pull request
tkemmer added 2 commits March 20, 2026 14:13
Fixes: #260
Signed-off-by: Thomas Kemmer <thomas@binaryden.de>
Signed-off-by: Thomas Kemmer <thomas@binaryden.de>
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Support multiple secondary structures per fragment

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