Closed billera closed 9 months ago
I have no idea how pull requests, forks, and remotes work so I just created #9 with some tweaks and merged that into main.
batched_mul
function through NNlib instead of Flux to avoid unnecessary indirect dependenciesbackbone/distance.jl
to backbone/bonds.jl
backbone_bond_vectors
function in backbone/bonds.jl
bond_lengths
and bond_angles
variables to MEAN_BOND_LENGTH
and MEAN_BOND_ANGLE
turn into consts.module Dihedrals
with hopes of making the functions work well with the Backbone
typebond_lengths
and bond_angles
into keyword argumentsget_triangle
to law_of_cosines
::Backbone
method to get_dihedrals
functionAll this helped me realize that oxygen atoms shouldn't be part of the backbone, and we can probably leave that to the Chain type, see #10.
Compute dihedral angles
Map dihedral angles with corresponding bond lengths and angles to xyz coordinates
Idealize the bond lengths and angles of existing structures while maintaining similarity to the original structure.