@IVinterbladh assets/gaussian_atoms.yaml (renamed from single_bead.yaml) actually holds two different representations in one file:
- 20 coarse-grained residue beads (ALA…VAL) as
!Polynomial form factors over qrange: [0.0, 0.75] — i.e. single-bead-approximation entries.
- the full atomic / united-atom set (N, C, O, H, CH, CH₂, CH₃, …) as
!Gaussian / !Alias / !United over qrange: [0.0, 6.0].
So both the filename gaussian_atoms and the header comment # Amino acid single bead approximation for atomistic scattering are a bit misleading — the file is neither purely Gaussian atoms nor purely single-bead.
Could you either split it into separate atomistic and CG-bead files, or at least pick a name that covers both and rewrite the header comment to describe the two parts? Just flagging so the asset names stay self-explanatory.
Originally posted by @mlund in #5 (comment)
@IVinterbladh
assets/gaussian_atoms.yaml(renamed fromsingle_bead.yaml) actually holds two different representations in one file:!Polynomialform factors overqrange: [0.0, 0.75]— i.e. single-bead-approximation entries.!Gaussian/!Alias/!Unitedoverqrange: [0.0, 6.0].So both the filename
gaussian_atomsand the header comment# Amino acid single bead approximation for atomistic scatteringare a bit misleading — the file is neither purely Gaussian atoms nor purely single-bead.Could you either split it into separate atomistic and CG-bead files, or at least pick a name that covers both and rewrite the header comment to describe the two parts? Just flagging so the asset names stay self-explanatory.
Originally posted by @mlund in #5 (comment)