xyz2mol {conmolfields}R Documentation

xyz2mol

Description

xyz2mol

Usage

xyz2mol(mol, xyz)

Arguments

mol
xyz

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
function (mol, xyz) 
{
    mol1 <- mol
    natoms <- length(mol$atoms)
    for (iatom in 1:natoms) {
        mol1$atoms[[iatom]]$x <- xyz[1, iatom]
        mol1$atoms[[iatom]]$y <- xyz[2, iatom]
        mol1$atoms[[iatom]]$z <- xyz[3, iatom]
    }
    mol1
  }

[Package conmolfields version 0.0-19 Index]