calc_af: calc_af

In conmolfields: Continuous molecular fields

Description

calc_af

Usage

calc_af(xyz1, xyz2, wij, alpha=0.29)

Arguments

xyz1
xyz2
wij
alpha	0.29

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
calc_af <- function(xyz1, xyz2, wij, alpha=0.29) {
  size1 <- dim(xyz1)[2]
  size2 <- dim(xyz2)[2]
  af <- 0
  for (i in 1:size1) {
    for (j in 1:size2) {
	  rij2 <- 0
	  for (k in 1:3) {
	    rij2 <- rij2 + (xyz1[k,i]-xyz2[k,j])^2
	  }
	  af <- af - wij[i,j] * exp(-alpha * rij2)
	}
  }
  af
}

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