xyz2mol: xyz2mol

Description Usage Arguments Examples

Description

xyz2mol

Usage

1
xyz2mol(mol, xyz)

Arguments

mol
xyz

Examples

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##---- 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
  }

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