Skip to content

Change NaN to Inf for hydrogen bond positions #6

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
AntonOresten merged 1 commit into from
Nov 29, 2025
Merged

Change NaN to Inf for hydrogen bond positions #6

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions src/hydrogen_bonds.jl
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@ function get_oxygen_positions(coords::Array{T,3}) where T<:Real
NC_vec = C_pos - N_pos
CO_vec = T(CO_DISTANCE) * normalize_cols(normalize_cols(CαC_vec) + normalize_cols(NC_vec))
O_pos = C_pos + CO_vec
return [O_pos fill(T(NaN), 3)]
return [O_pos fill(T(Inf), 3)]
end

function get_hydrogen_positions(coords::Array{T,3}) where T<:Real
Expand All @@ -26,7 +26,7 @@ function get_hydrogen_positions(coords::Array{T,3}) where T<:Real
CαN_vec = N_pos - Cα_pos
NH_vec = T(NH_DISTANCE) * normalize_cols(normalize_cols(CN_vec) + normalize_cols(CαN_vec))
H_pos = N_pos + NH_vec
return [fill(T(NaN), 3) H_pos]
return [fill(T(Inf), 3) H_pos]
end

using NearestNeighbors
Expand Down
Loading