refactor: DetectMolecules TY - #2561

Merged

trisyoungs merged 14 commits into

dissolve2/detect-molecules-refactor-version-2from

dissolve2/detect-molecules-refactor-version-2-ty

Jul 28, 2026

Commits on Jul 17, 2026

Remove debug output.
trisyoungs
committed
0127cb3
Blank line, auto.
trisyoungs
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87fbe49
Simplify fragment detection, rename function for clarity.
trisyoungs
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b13c401
Move helper functions into processing.
trisyoungs
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1eba842
Another auto.
trisyoungs
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a96915a
Remove unused functions.
trisyoungs
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233dd6d
Fix function name.
trisyoungs
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2946f0f
Remove unused lambda.
trisyoungs
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c9f626a
Remove unused includes.
trisyoungs
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6d3e202
Part-way through a refactor, but need ordered atoms in NETA match, not a std::set<>.
trisyoungs
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8f31aa1

Commits on Jul 27, 2026

Simplify the erase/remove loop.
trisyoungs
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ef230a5
Don't forget to store the structure afterwards.
trisyoungs
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6581fcf

Commits on Jul 28, 2026

Remove debug output.
trisyoungs
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08ca92d
Copy not duplicate.
trisyoungs
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44ddcd3