Element order

• ChemistryLab.ATOMIC_ORDER
• ChemistryLab.CEMDATA_PRIMARIES
• ChemistryLab.CEMENT_TO_MENDELEEV
• ChemistryLab.OXIDE_ORDER
• ChemistryLab.SITE_SYMBOLS
• ChemistryLab.is_site_symbol

ChemistryLab.ATOMIC_ORDER Constant

ATOMIC_ORDER :: Vector{Symbol}

Canonical atomic ordering used across the package for serialization, stringification and deterministic ordering of formula fields.

This vector lists element symbols in the preferred display/serialization order and includes the special placeholder :Zz which represents a unit positive charge in compositions.

Examples

julia> print(ATOMIC_ORDER)
[:Ca, :Na, :K, :Mg, :Sr, :Ba, :Al, :Fe, :Ti, :Mn, :Cr, :Si, :C, :H, :N, :S, :O, :P, :B, :F, :Cl, :Br, :I, :Zz]

ChemistryLab.CEMDATA_PRIMARIES Constant

CEMDATA_PRIMARIES :: Vector{String}

List of primaries chosen in CEMDATA.

Examples

julia> print(CEMDATA_PRIMARIES)
["AlO2-", "Ca+2", "Cl-", "CO3-2", "FeO2-", "H2O@", "H+", "K+", "Mg+2", "Na+", "NO3-", "SiO2@", "SO4-2", "Sr+2", "Zz"]

ChemistryLab.CEMENT_TO_MENDELEEV Constant

CEMENT_TO_MENDELEEV :: Vector{Pair{Symbol,OrderedDict{Symbol,Int}}}

Mapping from cement shorthand symbols to their corresponding oxide or elemental compositions. Each Pair maps a cement shorthand Symbol (key) to an OrderedDict (value) describing composition in terms of element symbols and integer stoichiometric coefficients.

This mapping is used to translate cement shorthand notation into full elemental compositions for formula construction and serialization.

Examples

julia> haskey(Dict(CEMENT_TO_MENDELEEV), :C)
true

julia> for (k,v) in CEMENT_TO_MENDELEEV println(k, " ≡ ", unicode(Species(v))) end
C ≡ CaO
M ≡ MgO
S ≡ SiO₂
A ≡ Al₂O₃
F ≡ Fe₂O₃
K ≡ K₂O
N ≡ Na₂O
P ≡ O₅P₂
T ≡ TiO₂
C̄ ≡ CO₂
S̄ ≡ SO₃
N̄ ≡ NO₃
H ≡ H₂O

ChemistryLab.OXIDE_ORDER Constant

OXIDE_ORDER :: Vector{Symbol}

Derived ordered list of cement oxide shorthand symbols, extracted from CEMENT_TO_MENDELEEV while preserving the original sequence. Useful for deterministic iteration over oxide types.

Examples

julia> print(OXIDE_ORDER)
[:C, :M, :S, :A, :F, :K, :N, :P, :T, :C̄, :S̄, :N̄, :H]

ChemistryLab.SITE_SYMBOLS Constant

SITE_SYMBOLS :: NTuple{24, Symbol}

The pseudo-element symbols reserved for surface site families.

A site is a conserved quantity that is not a chemical element: a species occupying one carries the family's symbol in its formula, exactly as a charged species carries :Zz, and the conservation row then falls out of the ordinary matrix assembly instead of being bolted on at the solve.

Why a fixed list rather than a registry

A registry would be mutable global state shared between calculations, which is the defect release 0.19.0 removed from the solver. A fixed list is a pure predicate, is_site_symbol, and it cannot drift between two systems built in the same session.

Why these twenty-five

The formula parser accepts one uppercase letter and at most one lowercase one, so a site symbol has two characters; Xs1 would parse as Xs followed by the stoichiometric coefficient 1. That leaves X plus a lowercase letter, minus two:

• :Xe is xenon, a real element;

• :Xx is the conventional placeholder for "not an element", and this package already uses it as one. Making it a site would mean a typo could quietly become a valid site family.

Twenty-four families is a ceiling, and it is a real one — say so rather than work around it if a system ever needs a twenty-fifth.

By convention :Xs, :Xw and :Xv read as strong, weak and second-weak sites, which is the naming the clay and oxide literature uses, but nothing enforces it.

See also: is_site_symbol, ATOMIC_ORDER.

ChemistryLab.is_site_symbol Method

is_site_symbol(s::Symbol) -> Bool

Whether s is one of the SITE_SYMBOLS reserved for surface sites.

Pure, and false for every real element — :Xe included.

Examples

julia> is_site_symbol(:Xs), is_site_symbol(:Xe), is_site_symbol(:Xx)
(true, false, false)