In some files, atom names/types are specified instead of atomic symbols. It
is then useful to convert atom names/types into atomic symbols. The
symb
function allow to perform this convertion by using the
atomNames
and periodicTable
data sets.
Atom recognition from character vector is performed as follow:
Remove numbers from character strings.
Search for matching atom
types in atomNames
dataset.
Truncate to first character
and translate to upper case.
Search for matching atomic symbols in
periodicTable
dataset.
Unrecognized atoms are considered as
dummy atoms ("Xx"
).
Function symb
can also convert atomic numbers into atomic symbols.
Atomic numbers are first checked to be whole numbers and then searched into
the periodicTable
dataset to determine atomic symbols.
Function areSymb
can be used to check if the values in a vector are
atomic symbols. Function isSymb
can be used to check if all the
values in a vector are atomic symbols.