Description Usage Arguments Examples
xyz2mol
1 | xyz2mol(mol, xyz)
|
mol |
|
xyz |
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
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
}
|
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.