mol2xyz: mol2xyz

In conmolfields: Continuous molecular fields

Description

mol2xyz

Usage

mol2xyz(mol)

Arguments

mol

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
mol2xyz <- function(mol) {
  natoms <- length(mol$atoms)
  xyz <- matrix(0, 3, natoms)
  for (iatom in 1:natoms) {
    atom <- mol$atoms[[iatom]]
	xyz[1, iatom] <- atom$x
	xyz[2, iatom] <- atom$y
	xyz[3, iatom] <- atom$z
  }
  xyz
}

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