cmf_coef_grid_sv_ex: Computes coefficients for grid using support vectors

In conmolfields: Continuous molecular fields

Description

Computes coefficients for grid using support vectors

Usage

cmf_coef_grid_sv_ex(mdb, a, ai, alpha, grid, field, field_family="PHCH")

Arguments

mdb
a
ai
alpha
grid
field
field_family	"PHCH"

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_grid_sv_ex <- function(mdb, a, ai, alpha, grid, field, field_family="PHCH") {
  atomlists <- gen_atomlists(mdb, field, field_family)
  for (igridx in 1:grid$ngridx) {
    cat(sprintf("x: %d of %d\n", igridx, grid$ngridx)); flush.console()
    x <- grid$gridx[igridx]
    for (igridy in 1:grid$ngridy) {
      y <- grid$gridy[igridy]
      for (igridz in 1:grid$ngridz) {
        z <- grid$gridz[igridz]
		if (field_family == "PHCH") {
          grid$val[igridx,igridy,igridz] <- cmf_coef_xyz_sv_ex_phch(mdb, a, ai, alpha, x, y, z, field, atomlists)
		} else if (field_family == "IND") {
          grid$val[igridx,igridy,igridz] <- cmf_coef_xyz_sv_ex_ind(mdb, a, ai, alpha, x, y, z, field, atomlists)
		} else if (field_family == "MOPAC") {
          grid$val[igridx,igridy,igridz] <- cmf_coef_xyz_sv_ex_mopac(mdb, a, ai, alpha, x, y, z, field, atomlists)
		}
      }
    }
  }
  grid
}

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