def cov_rad

bend-prot@0.1.0.0 · bonded.bend:30

import Base

30# Harmonic bond energy k*(d - (ri+rj))^2 with covalent equilibrium; missing
31# atoms answer 0.0. Lookups return (position & element) together so the
32# equilibrium needs no extra pass.
33def cov_rad(e: U32) -> F32:
34  match e:
35    case 1:
36      0.31
37    case 6:
38      0.76
39    case 7:
40      0.71
41    case 8:
42      0.66
43    case 15:
44      1.07
45    case 16:
46      1.05
47    case _:
48      1.0