use_chemistry/
lib.rs

1#![forbid(unsafe_code)]
2#![doc = include_str!("../README.md")]
3
4pub use use_atomic_mass;
5pub use use_atomic_number;
6pub use use_bond;
7pub use use_chemical_formula;
8pub use use_compound;
9pub use use_electron_shell;
10pub use use_element;
11pub use use_ion;
12pub use use_isotope;
13pub use use_molar_mass;
14pub use use_molecule;
15pub use use_oxidation_state;
16pub use use_periodic_table;
17pub use use_reaction;
18pub use use_stoichiometry;
19
20pub mod prelude;
21
22#[cfg(test)]
23mod tests {
24    use super::prelude::{
25        AtomicMassEntry, AtomicMassLookup, Bond, BondKind, BondOrder, ChemicalFormula,
26        ChemicalReaction, Compound, CompoundKind, ElementOxidationState, Ion, IonCharge,
27        MolarMassCalculation, MoleRatio, Molecule, MoleculeKind, OxidationState, ReactionEntry,
28        ReactionSide, ReactionTerm, StoichiometricCoefficient, atomic_mass_by_symbol,
29        atomic_number_from_symbol, electron_shells, element_by_symbol, isotope_by_symbol,
30        period_for_atomic_number,
31    };
32
33    #[test]
34    fn facade_exposes_focused_crates() {
35        let oxygen = element_by_symbol("O").expect("oxygen should exist");
36        let formula = ChemicalFormula::parse("Ca(OH)2").expect("formula should parse");
37        let counts = formula.element_counts();
38        let water = Compound::new(
39            "water",
40            ChemicalFormula::parse("H2O").expect("water should parse"),
41        )
42        .expect("compound should be valid")
43        .with_kind(CompoundKind::Molecular);
44        let water_molecule = Molecule::new(
45            "water",
46            ChemicalFormula::parse("H2O").expect("water should parse"),
47        )
48        .expect("molecule should be valid")
49        .with_kind(MoleculeKind::Neutral);
50        let covalent_bond = Bond::new(BondKind::Covalent).with_order(BondOrder::Single);
51        let sodium_ion = Ion::new(
52            ChemicalFormula::parse("Na").expect("sodium should parse"),
53            IonCharge::positive(1).expect("charge should be valid"),
54        );
55        let iron_three = ElementOxidationState::new(
56            "Fe",
57            OxidationState::positive(3).expect("oxidation state should be valid"),
58        )
59        .expect("element oxidation state should be valid");
60        let water_entry = ReactionEntry::new(
61            StoichiometricCoefficient::new(2).expect("coefficient should be valid"),
62            ChemicalFormula::parse("H2O").expect("water should parse"),
63            ReactionSide::Product,
64        )
65        .expect("reaction entry should be valid");
66        let water_reaction = ChemicalReaction::new()
67            .with_reactant(
68                ReactionTerm::new(ChemicalFormula::parse("H2").expect("hydrogen should parse"))
69                    .with_coefficient(2)
70                    .expect("coefficient should be valid"),
71            )
72            .with_reactant(ReactionTerm::new(
73                ChemicalFormula::parse("O2").expect("oxygen should parse"),
74            ))
75            .with_product(
76                ReactionTerm::new(ChemicalFormula::parse("H2O").expect("water should parse"))
77                    .with_coefficient(2)
78                    .expect("coefficient should be valid"),
79            );
80        let water_ratio = MoleRatio::from_values(2, 1).expect("ratio should be valid");
81        let molar_mass_lookup = AtomicMassLookup::from_entries([
82            AtomicMassEntry::new("H", 1.008).expect("hydrogen mass should be valid"),
83            AtomicMassEntry::new("O", 15.999).expect("oxygen mass should be valid"),
84        ]);
85        let water_molar_mass = MolarMassCalculation::new(
86            ChemicalFormula::parse("H2O").expect("water should parse"),
87            molar_mass_lookup,
88        )
89        .calculate()
90        .expect("molar mass should calculate");
91
92        assert_eq!(oxygen.atomic_number, 8);
93        assert_eq!(covalent_bond.order(), Some(BondOrder::Single));
94        assert!(sodium_ion.is_cation());
95        assert_eq!(sodium_ion.to_string(), "Na+");
96        assert_eq!(iron_three.to_string(), "Fe(III)");
97        assert_eq!(water_entry.to_string(), "2H2O");
98        assert_eq!(water_reaction.to_string(), "2H2 + O2 -> 2H2O");
99        assert_eq!(water_ratio.to_string(), "2:1");
100        assert_eq!(water.name().as_str(), "water");
101        assert_eq!(water.formula().to_string(), "H2O");
102        assert_eq!(water_molecule.formula().to_string(), "H2O");
103        assert!((water_molar_mass.molar_mass().value() - 18.015).abs() < 0.001);
104        assert_eq!(counts.get("Ca"), Some(&1));
105        assert_eq!(counts.get("O"), Some(&2));
106        assert_eq!(counts.get("H"), Some(&2));
107        assert_eq!(atomic_number_from_symbol("Na"), Some(11));
108        assert!((atomic_mass_by_symbol("O").unwrap_or_default() - 15.999).abs() < 0.01);
109        assert_eq!(electron_shells(11), Some(vec![2, 8, 1]));
110        assert_eq!(
111            isotope_by_symbol("C", 14).map(|value| value.neutron_count()),
112            Some(8)
113        );
114        assert_eq!(period_for_atomic_number(11), Some(3));
115    }
116}
use_chemistry/lib.rs

use_chemistry/
lib.rs
