cmf_kernel_al: Computation of the kernel that compares fields of two...

Description Usage Arguments Examples

Description

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

Usage

1
cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2) 

Arguments

ft
mol1
mol2
alpha
aromlist1
atomlist2

Examples

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
##---- 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
}

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