diff --git a/src/hydrogen_bonds.jl b/src/hydrogen_bonds.jl index 47de76b..f3cac04 100644 --- a/src/hydrogen_bonds.jl +++ b/src/hydrogen_bonds.jl @@ -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 @@ -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