moyo 0.7.9

Library for Crystal Symmetry in Rust
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

use serde::Serialize;

use super::hall_symbol_database::{HallNumber, Number};

#[derive(Debug, Copy, Clone, PartialEq, Serialize)]
/// Preference for the setting of the space group.
pub enum Setting {
    /// Specific Hall number from 1 to 530
    HallNumber(HallNumber),
    /// The setting of the smallest Hall number
    Spglib,
    /// Unique axis b, cell choice 1 for monoclinic, hexagonal axes for rhombohedral, and origin choice 2 for centrosymmetric space groups
    Standard,
}

const SPGLIB_HALL_NUMBERS: [HallNumber; 230] = [
    1, 2, 3, 6, 9, 18, 21, 30, 39, 57, 60, 63, 72, 81, 90, 108, 109, 112, 115, 116, 119, 122, 123,
    124, 125, 128, 134, 137, 143, 149, 155, 161, 164, 170, 173, 176, 182, 185, 191, 197, 203, 209,
    212, 215, 218, 221, 227, 228, 230, 233, 239, 245, 251, 257, 263, 266, 269, 275, 278, 284, 290,
    292, 298, 304, 310, 313, 316, 322, 334, 335, 337, 338, 341, 343, 349, 350, 351, 352, 353, 354,
    355, 356, 357, 358, 359, 361, 363, 364, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376,
    377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395,
    396, 397, 398, 399, 400, 401, 402, 404, 406, 407, 408, 410, 412, 413, 414, 416, 418, 419, 420,
    422, 424, 425, 426, 428, 430, 431, 432, 433, 435, 436, 438, 439, 440, 441, 442, 443, 444, 446,
    447, 448, 449, 450, 452, 454, 455, 456, 457, 458, 460, 462, 463, 464, 465, 466, 467, 468, 469,
    470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488,
    489, 490, 491, 492, 493, 494, 495, 497, 498, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509,
    510, 511, 512, 513, 514, 515, 516, 517, 518, 520, 521, 523, 524, 525, 527, 529, 530,
];
const STANDARD_HALL_NUMBERS: [HallNumber; 230] = [
    1, 2, 3, 6, 9, 18, 21, 30, 39, 57, 60, 63, 72, 81, 90, 108, 109, 112, 115, 116, 119, 122, 123,
    124, 125, 128, 134, 137, 143, 149, 155, 161, 164, 170, 173, 176, 182, 185, 191, 197, 203, 209,
    212, 215, 218, 221, 227, 229, 230, 234, 239, 245, 251, 257, 263, 266, 269, 275, 279, 284, 290,
    292, 298, 304, 310, 313, 316, 323, 334, 336, 337, 338, 341, 343, 349, 350, 351, 352, 353, 354,
    355, 356, 357, 358, 360, 362, 363, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376,
    377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395,
    396, 397, 398, 399, 400, 401, 403, 405, 406, 407, 409, 411, 412, 413, 415, 417, 418, 419, 421,
    423, 424, 425, 427, 429, 430, 431, 432, 433, 435, 436, 438, 439, 440, 441, 442, 443, 444, 446,
    447, 448, 449, 450, 452, 454, 455, 456, 457, 458, 460, 462, 463, 464, 465, 466, 467, 468, 469,
    470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488,
    489, 490, 491, 492, 493, 494, 496, 497, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509,
    510, 511, 512, 513, 514, 515, 516, 517, 519, 520, 522, 523, 524, 526, 528, 529, 530,
];

impl Setting {
    pub fn hall_numbers(&self) -> Vec<HallNumber> {
        match self {
            Setting::HallNumber(hall_number) => vec![*hall_number],
            Setting::Spglib => SPGLIB_HALL_NUMBERS.to_vec(),
            Setting::Standard => STANDARD_HALL_NUMBERS.to_vec(),
        }
    }

    pub fn hall_number(&self, number: Number) -> Option<HallNumber> {
        match self {
            Setting::HallNumber(_) => None,
            Setting::Spglib => SPGLIB_HALL_NUMBERS.get(number as usize - 1).cloned(),
            Setting::Standard => STANDARD_HALL_NUMBERS.get(number as usize - 1).cloned(),
        }
    }
}

impl Default for Setting {
    fn default() -> Self {
        // Differ from spglib's default!
        Self::Standard
    }
}