Computes coefficient at point (x,y,z) using support vectors for continuous indicator field

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

Arguments

mdb

a

ai

alpha

x

y

z

field

atomlists

Details

Value

References

Note

See also

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_ind <- 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 coef <- coef + a[isv] * exp(- alpha * dist2 / 2.0) } } coef }