Computes coefficient at point (x,y,z) using support vectors for physico-chemical molecular fields
cmf_coef_xyz_sv_ex_phch(mdb, a, ai, alpha, x, y, z, field, atomlists)
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##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as cmf_coef_xyz_sv_ex_phch <- function(mdb, a, ai, alpha, x, y, z, field, atomlists) { coef <- 0.0 nsv <- length(ai) for (isv in 1:nsv) { imol <- ai[isv] mol <- mdb[[imol]] natoms <- length(mol$atoms) for (iatom in atomlists[[imol]]) { atom <- mol$atoms[[iatom]] dist2 <- (x - atom$x)^2 + (y - atom$y)^2 + (z - atom$z)^2 if (field == "q") { coef <- coef + a[isv] * atom$pch * exp(- alpha * dist2 / 2.0) } else if (field == "vdw") { dist2rel <- dist2 / (tripos_Rvdw[[atom$syb]])^2 coef <- coef + a[isv] * tripos_Evdw[[atom$syb]] * exp(- alpha * dist2rel / 2.0) } else if (field == "logp") { coef <- coef + a[isv] * atom$hydroph * exp(- alpha * dist2 / 2.0) } else if (field == "abra") { coef <- coef + a[isv] * atom$abraham_a * exp(- alpha * dist2 / 2.0) } else if (field == "abrb") { coef <- coef + a[isv] * atom$abraham_b * exp(- alpha * dist2 / 2.0) } else if (field == "vdwr") { coef <- coef + a[isv] * tripos_Rvdw[[atom$syb]] * exp(- alpha * dist2 / 2.0) } else if (field == "abrs") { coef <- coef + a[isv] * atom$abraham_s * exp(- alpha * dist2 / 2.0) } else if (field == "abre") { coef <- coef + a[isv] * atom$abraham_e * exp(- alpha * dist2 / 2.0) } } } coef }