cmf_coef_xyz_sv_ex_mopac: Computes coefficient at point (x,y,z) using support vectors...

In conmolfields: Continuous molecular fields

Description

Computes coefficient at point (x,y,z) using support vectors for mopac molecular fields

Usage

cmf_coef_xyz_sv_ex_mopac(mdb, a, ai, alpha, x, y, z, field, atomlists)

Arguments

mdb
a
ai
ai
x
y
z
field
atomlists

Examples

##---- 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_mopac <- 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$z)^2
	  if (field == "mop_q") {
        coef <- coef + a[isv] * atom$mop_q * exp(- alpha * dist2 / 2.0)
	  } else if (field == "mop_dn") {
        coef <- coef + a[isv] * atom$mop_dn * exp(- alpha * dist2 / 2.0)
	  } else if (field == "mop_de") {
        coef <- coef + a[isv] * atom$mop_de * exp(- alpha * dist2 / 2.0)
	  } else if (field == "mop_pis") {
        coef <- coef + a[isv] * atom$mop_pis * exp(- alpha * dist2 / 2.0)
	  } else if (field == "mop_homo") {
        coef <- coef + a[isv] * atom$mop_homo * exp(- alpha * dist2 / 2.0)
	  } else if (field == "mop_lumo") {
        coef <- coef + a[isv] * atom$mop_lumo * exp(- alpha * dist2 / 2.0)
	  }
    }
  }
  coef
}

conmolfields documentation built on May 2, 2019, 4:18 p.m.