xyz2mol {conmolfields} | R Documentation |
xyz2mol
Description
xyz2mol
Usage
xyz2mol(mol, xyz)
Arguments
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]