mol2xyz {conmolfields} | R Documentation |
mol2xyz
Description
mol2xyz
Usage
mol2xyz(mol)
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
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
}
[Package
conmolfields version 0.0-19
Index]