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m3g / ComplexMixtures.jl Public

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New single residue contribution iterator and indexing#50

Merged

lmiq merged 8 commits intomainm3g/ComplexMixtures.jl:mainfrom new_single_contribution_iteratorm3g/ComplexMixtures.jl:new_single_contribution_iteratorCopy head branch name to clipboard

Nov 27, 2024

+172-18

Conversation Commits8 (8)Checks Files changed

Commits

Commits on Nov 26, 2024

iterate over contributions of residue in single-residue contributions
lmiq
committed
fix jdoctest (print number of residues)
lmiq
committed

Commits on Nov 27, 2024

implement broadcasting residue contribution properties
lmiq
committed
add resname test
lmiq
committed
update docs
lmiq
committed
remove resname to preserve compatibility and remove method ambiguities
lmiq
committed
use coordination number in test to remove random component
lmiq
committed
test reading file with single residue, and test the missed isless method
lmiq
committed

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