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Update hbonds.jl
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@AntonOresten
AntonOresten committed Jul 19, 2024
1 parent e35bfee commit a4d5229
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions src/hbonds.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -31,9 +31,9 @@ end

# i:C=O, j:N-H
function get_Hbonds(coords::Array{T,3}, cutoff::Real=CUTOFF) where T<:Real
C_pos = [coords[:, 3, 1:end-1] fill(T(NaN), 3)]
C_pos = coords[:, 3, :]
O_pos = get_oxygen_positions(coords)
N_pos = [fill(T(NaN), 3) coords[:, 1, 2:end]]
N_pos = coords[:, 1, :]
H_pos = get_hydrogen_positions(coords)

ON_dist = col_norms(O_pos .- reshape(N_pos, 3, 1, :))
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@AntonOresten
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Release notes:

  • Update get_oxygen_positions and get_hydrogen_positions to pad with NaNs directly to match the input chain length.

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Registration pull request created: JuliaRegistries/General/111351

Tagging

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.4.1 -m "<description of version>" a4d52298e971762b04daeb69617a32b26b12f053
git push origin v0.4.1

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