cmf_kernel_al {conmolfields}R Documentation

Computation of the kernel that compares fields of two molecules with specified atom lists

Description

Computation of the kernel that compares fields of two molecules with specified atom lists

Usage

cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2) 

Arguments

ft
mol1
mol2
alpha
aromlist1
atomlist2

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_al <- function(ft, mol1, mol2, alpha, atomlist1, atomlist2) {
  res <- 0.0
  for (iatom1 in atomlist1) {
    atom1 <- mol1$atoms[[iatom1]]
    for (iatom2 in atomlist2) {
      atom2 <- mol2$atoms[[iatom2]]
	  res <- res + cmf_aa_kernel(ft, atom1, atom2, alpha)
    }
  }
  res
}

[Package conmolfields version 0.0-19 Index]