xraydb 0.1.2

X-ray reference data for the elements
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163

use std::thread;

use approx::assert_relative_eq;
use xraydb::{XrayDb, XrayDbError};

#[test]
fn test_element_count() {
    let db = XrayDb::new();
    assert_eq!(db.raw().elements.len(), 118);
}

#[test]
fn test_atomic_number_by_symbol() {
    let db = XrayDb::new();
    assert_eq!(db.atomic_number("H").unwrap(), 1);
    assert_eq!(db.atomic_number("Fe").unwrap(), 26);
    assert_eq!(db.atomic_number("Au").unwrap(), 79);
    assert_eq!(db.atomic_number("U").unwrap(), 92);
}

#[test]
fn test_atomic_number_by_name() {
    let db = XrayDb::new();
    assert_eq!(db.atomic_number("iron").unwrap(), 26);
    assert_eq!(db.atomic_number("gold").unwrap(), 79);
    assert_eq!(db.atomic_number("hydrogen").unwrap(), 1);
}

#[test]
fn test_atomic_number_by_z_string() {
    let db = XrayDb::new();
    assert_eq!(db.atomic_number("26").unwrap(), 26);
    assert_eq!(db.atomic_number("1").unwrap(), 1);
}

#[test]
fn test_atomic_number_by_invalid_z_string() {
    let db = XrayDb::new();
    assert!(matches!(
        db.atomic_number("0"),
        Err(XrayDbError::UnknownElement(_))
    ));
    assert!(matches!(
        db.atomic_number("999"),
        Err(XrayDbError::UnknownElement(_))
    ));
}

#[test]
fn test_unknown_element() {
    let db = XrayDb::new();
    assert!(db.atomic_number("Xx").is_err());
}

#[test]
fn test_symbol() {
    let db = XrayDb::new();
    assert_eq!(db.symbol("26").unwrap(), "Fe");
    assert_eq!(db.symbol("iron").unwrap(), "Fe");
    assert_eq!(db.symbol("Fe").unwrap(), "Fe");
}

#[test]
fn test_molar_mass() {
    let db = XrayDb::new();
    assert_relative_eq!(db.molar_mass("Fe").unwrap(), 55.845, epsilon = 0.01);
    assert_relative_eq!(db.molar_mass("H").unwrap(), 1.0078, epsilon = 0.001);
    assert_relative_eq!(db.molar_mass("Au").unwrap(), 196.967, epsilon = 0.01);
}

#[test]
fn test_density() {
    let db = XrayDb::new();
    assert_relative_eq!(db.density("Fe").unwrap(), 7.86, epsilon = 0.01);
    assert_relative_eq!(db.density("Au").unwrap(), 19.3, epsilon = 0.1);
}

#[test]
fn test_unknown_molar_mass_and_density() {
    let db = XrayDb::new();
    assert!(matches!(
        db.molar_mass("Xx"),
        Err(XrayDbError::UnknownElement(_))
    ));
    assert!(matches!(
        db.density("Xx"),
        Err(XrayDbError::UnknownElement(_))
    ));
}

#[test]
fn test_data_table_counts() {
    let db = XrayDb::new();
    let raw = db.raw();

    assert_eq!(raw.xray_levels.len(), 1430);
    assert_eq!(raw.xray_transitions.len(), 1807);
    assert_eq!(raw.photoabsorption.len(), 98);
    assert_eq!(raw.scattering.len(), 98);
    assert_eq!(raw.chantler.len(), 92);
    assert_eq!(raw.waasmaier.len(), 211);
    assert!(raw.compton_energies.incident.len() > 100);
    assert!(raw.keski_rahkonen_krause.len() > 1000);
}

#[test]
fn test_xray_levels_sample() {
    let db = XrayDb::new();
    let fe_k = db
        .raw()
        .xray_levels
        .iter()
        .find(|l| l.element == "Fe" && l.iupac_symbol == "K")
        .unwrap();

    // Fe K-edge: 7112 eV
    assert_relative_eq!(fe_k.absorption_edge, 7112.0, epsilon = 1.0);
    assert!(fe_k.fluorescence_yield > 0.0);
    assert!(fe_k.jump_ratio > 1.0);
}

#[test]
fn test_chantler_data_sample() {
    let db = XrayDb::new();
    let fe_chantler = db
        .raw()
        .chantler
        .iter()
        .find(|c| c.element == "Fe")
        .unwrap();

    assert!(fe_chantler.energy.len() > 100);
    assert!(fe_chantler.f1.len() == fe_chantler.energy.len());
    assert!(fe_chantler.f2.len() == fe_chantler.energy.len());
    assert!(fe_chantler.density > 7.0);
}

#[test]
fn test_waasmaier_sample() {
    let db = XrayDb::new();
    let fe = db.raw().waasmaier.iter().find(|w| w.ion == "Fe").unwrap();

    assert_eq!(fe.atomic_number, 26);
    assert_eq!(fe.scale.len(), 5);
    assert_eq!(fe.exponents.len(), 5);
}

#[test]
fn test_concurrent_db_new_and_lookup() {
    let mut handles = Vec::new();
    for _ in 0..8 {
        handles.push(thread::spawn(|| {
            let db = XrayDb::new();
            assert_eq!(db.atomic_number("Fe").unwrap(), 26);
            assert_eq!(db.symbol("79").unwrap(), "Au");
            assert!(db.molar_mass("Si").unwrap() > 28.0);
        }));
    }

    for handle in handles {
        handle.join().unwrap();
    }
}