Computes field value at point (x,y,z)
cmf_fval_xyz(ft, mol, alpha, x, y, z)
ft | |
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mol | |
alpha | |
x | |
y | |
z |
##---- 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_fval_xyz <- function(ft, mol, alpha, x, y, z) { fval <- 0.0 natoms <- length(mol$atoms) for (iatom in 1:natoms) { atom <- mol$atoms[[iatom]] dist2 <- (x - atom$x)^2 + (y - atom$y)^2 + (z - atom$z)^2 if (ft == "q") { fval <- fval + atom$pch * exp(- alpha * dist2 / 2.0) } else if (ft == "vdw") { dist2rel <- dist2 / (tripos_Rvdw[[atom$syb]])^2 fval <- fval + tripos_Evdw[[atom$syb]] * exp(- alpha * dist2rel / 2.0) } else if (ft == "logp") { fval <- fval + atom$hydroph * exp(- alpha * dist2 / 2.0) } else if (ft == "abra") { fval <- fval + atom$abraham_a * exp(- alpha * dist2 / 2.0) } else if (ft == "abrb") { fval <- fval + atom$abraham_b * exp(- alpha * dist2 / 2.0) } else if (ft == "mop_q") { fval <- fval + atom$mop_q * exp(- alpha * dist2 / 2.0) } else if (ft == "mop_dn") { fval <- fval + atom$mop_dn * exp(- alpha * dist2 / 2.0) } else if (ft == "mop_de") { fval <- fval + atom$mop_de * exp(- alpha * dist2 / 2.0) } else if (ft == "mop_pis") { fval <- fval + atom$mop_pis * exp(- alpha * dist2 / 2.0) } else if (ft == "mop_homo") { fval <- fval + atom$mop_homo * exp(- alpha * dist2 / 2.0) } else if (ft == "mop_lumo") { fval <- fval + atom$mop_lumo * exp(- alpha * dist2 / 2.0) } else if (ft == "ind") { fval <- fval + exp(- alpha * dist2 / 2.0) } else if (ft %in% tripos_atom_types) { if (ft == atom$syb) { fval <- fval + exp(- alpha * dist2 / 2.0) } } } fval }