def coul_row_excl

bend-prot@0.1.0.0 · bonded.bend:200

import Base
import bend-prot@0.1.0.0/geom.bend as G
import bend-prot@0.1.0.0/protein.bend as P
import bend-prot@0.1.0.0/force.bend as F

200def coul_row_excl(+si: U32, +pi: G.Vec3, +qi: F32, +ke: F32, +c2: F32, ys: List<&2, P.Atom>, qs: List<&2, F32>, +bonds: List<&2, U32>) -> F32:
201  match ys qs:
202    case Nil{} Nil{}:
203      0.0
204    case Nil{} qh <> qt:
205      0.0
206    case h <> t Nil{}:
207      0.0
208    case h <> t qh <> qt:
209      +h2 = h
210      (Bool.pick(F32, excluded(si, P.Atom.serial(h2), bonds), 0.0, F.coul_at(pi, P.Atom.pos(h2), (qi * qh : F32), ke, c2)) + coul_row_excl(si, pi, qi, ke, c2, t, qt, bonds) : F32)