cmf_kernel_matrix_tt {conmolfields} | R Documentation |
Computation of the kernel (Gram) matrix for the training set
Description
Computation of the kernel (Gram) matrix for the training set
Usage
cmf_kernel_matrix_tt(x)
Arguments
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_kernel_matrix_tt <- function(ft, mdb, alpha, verbose=1) {
nmol <- length(mdb)
gram <- matrix(0, nmol, nmol)
atomlists <- make_atom_lists(ft, mdb)
for (imol in 1:nmol) {
if (verbose) {cat("."); flush.console()}
mol <- mdb[[imol]]
gram[imol,imol] <- cmf_kernel_al(ft, mol, mol, alpha, atomlists[[imol]], atomlists[[imol]])
}
if (verbose) {cat("\n"); flush.console()}
for (imol1 in 1:(nmol-1)) {
mol1 <- mdb[[imol1]]
if (verbose) {cat("."); flush.console()}
for (imol2 in (imol1+1):nmol) {
mol2 <- mdb[[imol2]]
gram[imol1,imol2] <- cmf_kernel_al(ft, mol1, mol2, alpha, atomlists[[imol1]], atomlists[[imol2]])
gram[imol2,imol1] <- gram[imol1,imol2]
}
}
}
[Package
conmolfields version 0.0-19
Index]