cmf_indicator_kernel_matrix: Indicator kernel matrix

In conmolfields: Continuous molecular fields

Description

Indicator kernel matrix

Usage

cmf_indicator_kernel_matrix(mdb, alpha, syb_type, verbose) 

Arguments

mdb
alpha
syb_type
verbose	1

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_indicator_kernel_matrix <- function(mdb, alpha, syb_type, verbose=1) {
  nmol <- length(mdb)
  gram <- matrix(0, nmol, nmol)
  for (imol in 1:nmol) {
    if (verbose) {cat("."); flush.console()}
    mol <- mdb[[imol]]
    gram[imol,imol] <- cmf_indicator_kernel(mol, mol, alpha, syb_type)
  }
  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_indicator_kernel(mol1, mol2, alpha, syb_type)
      gram[imol2,imol1] <- gram[imol1,imol2]
    }
  }
  if (verbose) {cat("\n"); flush.console()}
  gram
}

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