mol2xyz

mol2xyz(mol)

Arguments

mol

Details

Value

References

Note

See also

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 }