Computes coefficients for grid using support vectors
cmf_coef_grid_sv_ex(mdb, a, ai, alpha, grid, field, field_family="PHCH")
mdb | |
---|---|
a | |
ai | |
alpha | |
grid | |
field | |
field_family | "PHCH" |
##---- 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 }