Returns dimensions of molecule

cmf_moldim(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 cmf_moldim <- function(mol) { moldim <- list() natoms <- length(mol$atoms) if (natoms > 0) { atom <- mol$atoms[[1]] moldim$xmin <- atom$x moldim$xmax <- atom$x moldim$ymin <- atom$y moldim$ymax <- atom$y moldim$zmin <- atom$z moldim$zmax <- atom$z if (natoms > 1) { for (iatom in 2:natoms) { atom <- mol$atoms[[iatom]] if (atom$x < moldim$xmin) moldim$xmin <- atom$x if (atom$x > moldim$xmax) moldim$xmax <- atom$x if (atom$y < moldim$ymin) moldim$ymin <- atom$y if (atom$y > moldim$ymax) moldim$ymax <- atom$y if (atom$z < moldim$zmin) moldim$zmin <- atom$z if (atom$z > moldim$zmax) moldim$zmax <- atom$z } } } moldim }