use nalgebra::{Matrix3, Vector3};
use super::hall_symbol_database::HallNumber;
pub struct WyckoffPositionSpace {
pub linear: Matrix3<i32>,
pub origin: Vector3<f64>,
}
impl WyckoffPositionSpace {
pub fn new(coordinates: &str) -> Self {
let coordinates = coordinates.replace(' ', "");
let terms = coordinates.split(',').collect::<Vec<_>>();
assert_eq!(terms.len(), 3);
let mut linear = Matrix3::zeros();
let mut origin = Vector3::zeros();
let variables = ['x', 'y', 'z'];
for (i, term) in terms.iter().enumerate() {
let mut tokens_with_sign = vec![]; let mut sign = 1;
let mut token = vec![];
for c in term.chars() {
if c == '+' {
assert!(!token.is_empty());
tokens_with_sign.push((sign, token.clone().into_iter().collect::<String>()));
sign = 1;
token.clear();
} else if c == '-' {
if !token.is_empty() {
tokens_with_sign
.push((sign, token.clone().into_iter().collect::<String>()));
token.clear();
}
sign = -1;
} else {
token.push(c);
}
}
if !token.is_empty() {
tokens_with_sign.push((sign, token.clone().into_iter().collect::<String>()));
}
for (sign, token) in tokens_with_sign {
if token.chars().last().unwrap().is_ascii_digit() {
let nums = token.split('/').collect::<Vec<_>>();
if nums.len() == 1 {
origin[i] += (sign as f64) * token.parse::<f64>().unwrap();
} else {
let numerator = nums[0].parse::<f64>().unwrap();
let denominator = nums[1].parse::<f64>().unwrap();
origin[i] += (sign as f64) * numerator / denominator;
}
} else {
for j in 0..3 {
if token.chars().last().unwrap() != variables[j] {
continue;
}
let coeff = if token.chars().count() - 1 == 0 {
1
} else {
token[..token.len() - 1].parse::<i32>().unwrap()
};
linear[(i, j)] += sign * coeff;
}
}
}
}
Self { linear, origin }
}
}
#[derive(Debug, Clone)]
pub struct WyckoffPosition {
pub hall_number: HallNumber,
pub multiplicity: usize,
pub letter: char,
pub site_symmetry: &'static str,
pub coordinates: &'static str,
}
impl WyckoffPosition {
const fn new(
hall_number: HallNumber,
multiplicity: usize,
letter: char,
site_symmetry: &'static str,
coordinates: &'static str,
) -> Self {
Self {
hall_number,
multiplicity,
letter,
site_symmetry,
coordinates,
}
}
}
pub fn iter_wyckoff_positions(
hall_number: HallNumber,
multiplicity: usize,
) -> impl Iterator<Item = &'static WyckoffPosition> {
WYCKOFF_DATABASE
.iter()
.filter(move |wp| wp.hall_number == hall_number && wp.multiplicity == multiplicity)
}
static WYCKOFF_DATABASE: [WyckoffPosition; 3467] = [
WyckoffPosition::new(1, 1, 'a', "1", "x,y,z"),
WyckoffPosition::new(2, 2, 'i', "1", "x,y,z"),
WyckoffPosition::new(2, 1, 'h', "-1", "1/2,1/2,1/2"),
WyckoffPosition::new(2, 1, 'g', "-1", "0,1/2,1/2"),
WyckoffPosition::new(2, 1, 'f', "-1", "1/2,0,1/2"),
WyckoffPosition::new(2, 1, 'e', "-1", "1/2,1/2,0"),
WyckoffPosition::new(2, 1, 'd', "-1", "1/2,0,0"),
WyckoffPosition::new(2, 1, 'c', "-1", "0,1/2,0"),
WyckoffPosition::new(2, 1, 'b', "-1", "0,0,1/2"),
WyckoffPosition::new(2, 1, 'a', "-1", "0,0,0"),
WyckoffPosition::new(3, 2, 'e', "1", "x,y,z"),
WyckoffPosition::new(3, 1, 'd', "2", "1/2,y,1/2"),
WyckoffPosition::new(3, 1, 'c', "2", "1/2,y,0"),
WyckoffPosition::new(3, 1, 'b', "2", "0,y,1/2"),
WyckoffPosition::new(3, 1, 'a', "2", "0,y,0"),
WyckoffPosition::new(4, 2, 'e', "1", "x,y,z"),
WyckoffPosition::new(4, 1, 'd', "2", "1/2,1/2,z"),
WyckoffPosition::new(4, 1, 'c', "2", "0,1/2,z"),
WyckoffPosition::new(4, 1, 'b', "2", "1/2,0,z"),
WyckoffPosition::new(4, 1, 'a', "2", "0,0,z"),
WyckoffPosition::new(5, 2, 'e', "1", "x,y,z"),
WyckoffPosition::new(5, 1, 'd', "2", "x,1/2,1/2"),
WyckoffPosition::new(5, 1, 'c', "2", "x,0,1/2"),
WyckoffPosition::new(5, 1, 'b', "2", "x,1/2,0"),
WyckoffPosition::new(5, 1, 'a', "2", "x,0,0"),
WyckoffPosition::new(6, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(7, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(8, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(9, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(9, 2, 'b', "2", "0,y,1/2"),
WyckoffPosition::new(9, 2, 'a', "2", "0,y,0"),
WyckoffPosition::new(10, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(10, 2, 'b', "2", "1/2,y,0"),
WyckoffPosition::new(10, 2, 'a', "2", "0,y,0"),
WyckoffPosition::new(11, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(11, 2, 'b', "2", "1/2,y,0"),
WyckoffPosition::new(11, 2, 'a', "2", "0,y,0"),
WyckoffPosition::new(12, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(12, 2, 'b', "2", "1/2,0,z"),
WyckoffPosition::new(12, 2, 'a', "2", "0,0,z"),
WyckoffPosition::new(13, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(13, 2, 'b', "2", "0,1/2,z"),
WyckoffPosition::new(13, 2, 'a', "2", "0,0,z"),
WyckoffPosition::new(14, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(14, 2, 'b', "2", "0,1/2,z"),
WyckoffPosition::new(14, 2, 'a', "2", "0,0,z"),
WyckoffPosition::new(15, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(15, 2, 'b', "2", "x,1/2,0"),
WyckoffPosition::new(15, 2, 'a', "2", "x,0,0"),
WyckoffPosition::new(16, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(16, 2, 'b', "2", "x,0,1/2"),
WyckoffPosition::new(16, 2, 'a', "2", "x,0,0"),
WyckoffPosition::new(17, 4, 'c', "1", "x,y,z"),
WyckoffPosition::new(17, 2, 'b', "2", "x,0,1/2"),
WyckoffPosition::new(17, 2, 'a', "2", "x,0,0"),
WyckoffPosition::new(18, 2, 'c', "1", "x,y,z"),
WyckoffPosition::new(18, 1, 'b', "m", "x,1/2,z"),
WyckoffPosition::new(18, 1, 'a', "m", "x,0,z"),
WyckoffPosition::new(19, 2, 'c', "1", "x,y,z"),
WyckoffPosition::new(19, 1, 'b', "m", "x,y,1/2"),
WyckoffPosition::new(19, 1, 'a', "m", "x,y,0"),
WyckoffPosition::new(20, 2, 'c', "1", "x,y,z"),
WyckoffPosition::new(20, 1, 'b', "m", "1/2,y,z"),
WyckoffPosition::new(20, 1, 'a', "m", "0,y,z"),
WyckoffPosition::new(21, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(22, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(23, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(24, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(25, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(26, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(27, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(28, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(29, 2, 'a', "1", "x,y,z"),
WyckoffPosition::new(30, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(30, 2, 'a', "m", "x,0,z"),
WyckoffPosition::new(31, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(31, 2, 'a', "m", "x,0,z"),
WyckoffPosition::new(32, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(32, 2, 'a', "m", "x,0,z"),
WyckoffPosition::new(33, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(33, 2, 'a', "m", "x,y,0"),
WyckoffPosition::new(34, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(34, 2, 'a', "m", "x,y,0"),
WyckoffPosition::new(35, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(35, 2, 'a', "m", "x,y,0"),
WyckoffPosition::new(36, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(36, 2, 'a', "m", "0,y,z"),
WyckoffPosition::new(37, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(37, 2, 'a', "m", "0,y,z"),
WyckoffPosition::new(38, 4, 'b', "1", "x,y,z"),
WyckoffPosition::new(38, 2, 'a', "m", "0,y,z"),
WyckoffPosition::new(39, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(40, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(41, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(42, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(43, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(44, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(45, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(46, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(47, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(48, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(49, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(50, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(51, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(52, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(53, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(54, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(55, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(56, 4, 'a', "1", "x,y,z"),
WyckoffPosition::new(57, 4, 'o', "1", "x,y,z"),
WyckoffPosition::new(57, 2, 'n', "m", "x,1/2,z"),
WyckoffPosition::new(57, 2, 'm', "m", "x,0,z"),
WyckoffPosition::new(57, 2, 'l', "2", "1/2,y,1/2"),
WyckoffPosition::new(57, 2, 'k', "2", "0,y,1/2"),
WyckoffPosition::new(57, 2, 'j', "2", "1/2,y,0"),
WyckoffPosition::new(57, 2, 'i', "2", "0,y,0"),
WyckoffPosition::new(57, 1, 'h', "2/m", "1/2,1/2,1/2"),
WyckoffPosition::new(57, 1, 'g', "2/m", "1/2,0,1/2"),
WyckoffPosition::new(57, 1, 'f', "2/m", "0,1/2,1/2"),
WyckoffPosition::new(57, 1, 'e', "2/m", "1/2,1/2,0"),
WyckoffPosition::new(57, 1, 'd', "2/m", "1/2,0,0"),
WyckoffPosition::new(57, 1, 'c', "2/m", "0,0,1/2"),
WyckoffPosition::new(57, 1, 'b', "2/m", "0,1/2,0"),
WyckoffPosition::new(57, 1, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(58, 4, 'o', "1", "x,y,z"),
WyckoffPosition::new(58, 2, 'n', "m", "x,y,1/2"),
WyckoffPosition::new(58, 2, 'm', "m", "x,y,0"),
WyckoffPosition::new(58, 2, 'l', "2", "1/2,1/2,z"),
WyckoffPosition::new(58, 2, 'k', "2", "1/2,0,z"),
WyckoffPosition::new(58, 2, 'j', "2", "0,1/2,z"),
WyckoffPosition::new(58, 2, 'i', "2", "0,0,z"),
WyckoffPosition::new(58, 1, 'h', "2/m", "1/2,1/2,1/2"),
WyckoffPosition::new(58, 1, 'g', "2/m", "1/2,1/2,0"),
WyckoffPosition::new(58, 1, 'f', "2/m", "1/2,0,1/2"),
WyckoffPosition::new(58, 1, 'e', "2/m", "0,1/2,1/2"),
WyckoffPosition::new(58, 1, 'd', "2/m", "0,1/2,0"),
WyckoffPosition::new(58, 1, 'c', "2/m", "1/2,0,0"),
WyckoffPosition::new(58, 1, 'b', "2/m", "0,0,1/2"),
WyckoffPosition::new(58, 1, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(59, 4, 'o', "1", "x,y,z"),
WyckoffPosition::new(59, 2, 'n', "m", "1/2,y,z"),
WyckoffPosition::new(59, 2, 'm', "m", "0,y,z"),
WyckoffPosition::new(59, 2, 'l', "2", "x,1/2,1/2"),
WyckoffPosition::new(59, 2, 'k', "2", "x,1/2,0"),
WyckoffPosition::new(59, 2, 'j', "2", "x,0,1/2"),
WyckoffPosition::new(59, 2, 'i', "2", "x,0,0"),
WyckoffPosition::new(59, 1, 'h', "2/m", "1/2,1/2,1/2"),
WyckoffPosition::new(59, 1, 'g', "2/m", "0,1/2,1/2"),
WyckoffPosition::new(59, 1, 'f', "2/m", "1/2,1/2,0"),
WyckoffPosition::new(59, 1, 'e', "2/m", "1/2,0,1/2"),
WyckoffPosition::new(59, 1, 'd', "2/m", "0,0,1/2"),
WyckoffPosition::new(59, 1, 'c', "2/m", "0,1/2,0"),
WyckoffPosition::new(59, 1, 'b', "2/m", "1/2,0,0"),
WyckoffPosition::new(59, 1, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(60, 4, 'f', "1", "x,y,z"),
WyckoffPosition::new(60, 2, 'e', "m", "x,1/4,z"),
WyckoffPosition::new(60, 2, 'd', "-1", "1/2,0,1/2"),
WyckoffPosition::new(60, 2, 'c', "-1", "0,0,1/2"),
WyckoffPosition::new(60, 2, 'b', "-1", "1/2,0,0"),
WyckoffPosition::new(60, 2, 'a', "-1", "0,0,0"),
WyckoffPosition::new(61, 4, 'f', "1", "x,y,z"),
WyckoffPosition::new(61, 2, 'e', "m", "x,y,1/4"),
WyckoffPosition::new(61, 2, 'd', "-1", "1/2,1/2,0"),
WyckoffPosition::new(61, 2, 'c', "-1", "1/2,0,0"),
WyckoffPosition::new(61, 2, 'b', "-1", "0,1/2,0"),
WyckoffPosition::new(61, 2, 'a', "-1", "0,0,0"),
WyckoffPosition::new(62, 4, 'f', "1", "x,y,z"),
WyckoffPosition::new(62, 2, 'e', "m", "1/4,y,z"),
WyckoffPosition::new(62, 2, 'd', "-1", "0,1/2,1/2"),
WyckoffPosition::new(62, 2, 'c', "-1", "0,1/2,0"),
WyckoffPosition::new(62, 2, 'b', "-1", "0,0,1/2"),
WyckoffPosition::new(62, 2, 'a', "-1", "0,0,0"),
WyckoffPosition::new(63, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(63, 4, 'i', "m", "x,0,z"),
WyckoffPosition::new(63, 4, 'h', "2", "0,y,1/2"),
WyckoffPosition::new(63, 4, 'g', "2", "0,y,0"),
WyckoffPosition::new(63, 4, 'f', "-1", "1/4,1/4,1/2"),
WyckoffPosition::new(63, 4, 'e', "-1", "1/4,1/4,0"),
WyckoffPosition::new(63, 2, 'd', "2/m", "0,1/2,1/2"),
WyckoffPosition::new(63, 2, 'c', "2/m", "0,0,1/2"),
WyckoffPosition::new(63, 2, 'b', "2/m", "0,1/2,0"),
WyckoffPosition::new(63, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(64, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(64, 4, 'i', "m", "x,0,z"),
WyckoffPosition::new(64, 4, 'h', "2", "1/2,y,0"),
WyckoffPosition::new(64, 4, 'g', "2", "0,y,0"),
WyckoffPosition::new(64, 4, 'f', "-1", "1/2,1/4,1/4"),
WyckoffPosition::new(64, 4, 'e', "-1", "0,1/4,1/4"),
WyckoffPosition::new(64, 2, 'd', "2/m", "1/2,1/2,0"),
WyckoffPosition::new(64, 2, 'c', "2/m", "1/2,0,0"),
WyckoffPosition::new(64, 2, 'b', "2/m", "0,1/2,0"),
WyckoffPosition::new(64, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(65, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(65, 4, 'i', "m", "x,0,z"),
WyckoffPosition::new(65, 4, 'h', "2", "0,y,1/2"),
WyckoffPosition::new(65, 4, 'g', "2", "0,y,0"),
WyckoffPosition::new(65, 4, 'f', "-1", "1/4,1/4,3/4"),
WyckoffPosition::new(65, 4, 'e', "-1", "1/4,1/4,1/4"),
WyckoffPosition::new(65, 2, 'd', "2/m", "0,1/2,1/2"),
WyckoffPosition::new(65, 2, 'c', "2/m", "0,0,1/2"),
WyckoffPosition::new(65, 2, 'b', "2/m", "0,1/2,0"),
WyckoffPosition::new(65, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(66, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(66, 4, 'i', "m", "x,y,0"),
WyckoffPosition::new(66, 4, 'h', "2", "1/2,0,z"),
WyckoffPosition::new(66, 4, 'g', "2", "0,0,z"),
WyckoffPosition::new(66, 4, 'f', "-1", "1/2,1/4,1/4"),
WyckoffPosition::new(66, 4, 'e', "-1", "0,1/4,1/4"),
WyckoffPosition::new(66, 2, 'd', "2/m", "1/2,0,1/2"),
WyckoffPosition::new(66, 2, 'c', "2/m", "1/2,0,0"),
WyckoffPosition::new(66, 2, 'b', "2/m", "0,0,1/2"),
WyckoffPosition::new(66, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(67, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(67, 4, 'i', "m", "x,y,0"),
WyckoffPosition::new(67, 4, 'h', "2", "0,1/2,z"),
WyckoffPosition::new(67, 4, 'g', "2", "0,0,z"),
WyckoffPosition::new(67, 4, 'f', "-1", "1/4,1/2,1/4"),
WyckoffPosition::new(67, 4, 'e', "-1", "1/4,0,1/4"),
WyckoffPosition::new(67, 2, 'd', "2/m", "0,1/2,1/2"),
WyckoffPosition::new(67, 2, 'c', "2/m", "0,1/2,0"),
WyckoffPosition::new(67, 2, 'b', "2/m", "0,0,1/2"),
WyckoffPosition::new(67, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(68, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(68, 4, 'i', "m", "x,y,0"),
WyckoffPosition::new(68, 4, 'h', "2", "1/2,0,z"),
WyckoffPosition::new(68, 4, 'g', "2", "0,0,z"),
WyckoffPosition::new(68, 4, 'f', "-1", "3/4,1/4,1/4"),
WyckoffPosition::new(68, 4, 'e', "-1", "1/4,1/4,1/4"),
WyckoffPosition::new(68, 2, 'd', "2/m", "1/2,0,1/2"),
WyckoffPosition::new(68, 2, 'c', "2/m", "1/2,0,0"),
WyckoffPosition::new(68, 2, 'b', "2/m", "0,0,1/2"),
WyckoffPosition::new(68, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(69, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(69, 4, 'i', "m", "0,y,z"),
WyckoffPosition::new(69, 4, 'h', "2", "x,1/2,0"),
WyckoffPosition::new(69, 4, 'g', "2", "x,0,0"),
WyckoffPosition::new(69, 4, 'f', "-1", "1/4,1/2,1/4"),
WyckoffPosition::new(69, 4, 'e', "-1", "1/4,0,1/4"),
WyckoffPosition::new(69, 2, 'd', "2/m", "1/2,1/2,0"),
WyckoffPosition::new(69, 2, 'c', "2/m", "0,1/2,0"),
WyckoffPosition::new(69, 2, 'b', "2/m", "1/2,0,0"),
WyckoffPosition::new(69, 2, 'a', "2/m", "0,0,0"),
WyckoffPosition::new(70, 8, 'j', "1", "x,y,z"),
WyckoffPosition::new(70, 4, 'i', "m", "0,y,z"),
WyckoffPosition::new(70, 4, 'h', "2", "x,0,1/2"),
WyckoffPosition::new(70, 4, 'g', "2", "x,0,0"),
WyckoffPosition::new(70, 4, 'f', "-1", "1/4,1/4,1/2"),
WyckoffPosition::new(70, 4, 'e', "-1", "1/4,1/4,0"),
WyckoffPosition::new(70, 2, 'd', "2/m", "1/2,0,1/2"),
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WyckoffPosition::new(510, 24, 'f', "2..", "x,0,1/4"),
WyckoffPosition::new(510, 16, 'e', ".3.", "x,x,x"),
WyckoffPosition::new(510, 12, 'd', "2.22", "5/8,0,1/4"),
WyckoffPosition::new(510, 12, 'c', "2.22", "1/8,0,1/4"),
WyckoffPosition::new(510, 8, 'b', ".32", "7/8,7/8,7/8"),
WyckoffPosition::new(510, 8, 'a', ".32", "1/8,1/8,1/8"),
WyckoffPosition::new(511, 24, 'j', "1", "x,y,z"),
WyckoffPosition::new(511, 12, 'i', "..m", "x,x,z"),
WyckoffPosition::new(511, 12, 'h', "2..", "x,1/2,0"),
WyckoffPosition::new(511, 6, 'g', "2.mm", "x,1/2,1/2"),
WyckoffPosition::new(511, 6, 'f', "2.mm", "x,0,0"),
WyckoffPosition::new(511, 4, 'e', ".3m", "x,x,x"),
WyckoffPosition::new(511, 3, 'd', "-42.m", "1/2,0,0"),
WyckoffPosition::new(511, 3, 'c', "-42.m", "0,1/2,1/2"),
WyckoffPosition::new(511, 1, 'b', "-43m", "1/2,1/2,1/2"),
WyckoffPosition::new(511, 1, 'a', "-43m", "0,0,0"),
WyckoffPosition::new(512, 96, 'i', "1", "x,y,z"),
WyckoffPosition::new(512, 48, 'h', "..m", "x,x,z"),
WyckoffPosition::new(512, 24, 'g', "2.mm", "x,1/4,1/4"),
WyckoffPosition::new(512, 24, 'f', "2.mm", "x,0,0"),
WyckoffPosition::new(512, 16, 'e', ".3m", "x,x,x"),
WyckoffPosition::new(512, 4, 'd', "-43m", "3/4,3/4,3/4"),
WyckoffPosition::new(512, 4, 'c', "-43m", "1/4,1/4,1/4"),
WyckoffPosition::new(512, 4, 'b', "-43m", "1/2,1/2,1/2"),
WyckoffPosition::new(512, 4, 'a', "-43m", "0,0,0"),
WyckoffPosition::new(513, 48, 'h', "1", "x,y,z"),
WyckoffPosition::new(513, 24, 'g', "..m", "x,x,z"),
WyckoffPosition::new(513, 24, 'f', "2..", "x,1/2,0"),
WyckoffPosition::new(513, 12, 'e', "2.mm", "x,0,0"),
WyckoffPosition::new(513, 12, 'd', "-4..", "1/4,1/2,0"),
WyckoffPosition::new(513, 8, 'c', ".3m", "x,x,x"),
WyckoffPosition::new(513, 6, 'b', "-42.m", "0,1/2,1/2"),
WyckoffPosition::new(513, 2, 'a', "-43m", "0,0,0"),
WyckoffPosition::new(514, 24, 'i', "1", "x,y,z"),
WyckoffPosition::new(514, 12, 'h', "2..", "x,0,1/2"),
WyckoffPosition::new(514, 12, 'g', "2..", "x,1/2,0"),
WyckoffPosition::new(514, 12, 'f', "2..", "x,0,0"),
WyckoffPosition::new(514, 8, 'e', ".3.", "x,x,x"),
WyckoffPosition::new(514, 6, 'd', "-4..", "1/4,0,1/2"),
WyckoffPosition::new(514, 6, 'c', "-4..", "1/4,1/2,0"),
WyckoffPosition::new(514, 6, 'b', "222..", "0,1/2,1/2"),
WyckoffPosition::new(514, 2, 'a', "23.", "0,0,0"),
WyckoffPosition::new(515, 96, 'h', "1", "x,y,z"),
WyckoffPosition::new(515, 48, 'g', "2..", "x,1/4,1/4"),
WyckoffPosition::new(515, 48, 'f', "2..", "x,0,0"),
WyckoffPosition::new(515, 32, 'e', ".3.", "x,x,x"),
WyckoffPosition::new(515, 24, 'd', "-4..", "1/4,0,0"),
WyckoffPosition::new(515, 24, 'c', "-4..", "0,1/4,1/4"),
WyckoffPosition::new(515, 8, 'b', "23.", "1/4,1/4,1/4"),
WyckoffPosition::new(515, 8, 'a', "23.", "0,0,0"),
WyckoffPosition::new(516, 48, 'e', "1", "x,y,z"),
WyckoffPosition::new(516, 24, 'd', "2..", "x,0,1/4"),
WyckoffPosition::new(516, 16, 'c', ".3.", "x,x,x"),
WyckoffPosition::new(516, 12, 'b', "-4..", "7/8,0,1/4"),
WyckoffPosition::new(516, 12, 'a', "-4..", "3/8,0,1/4"),
WyckoffPosition::new(517, 48, 'n', "1", "x,y,z"),
WyckoffPosition::new(517, 24, 'm', "..m", "x,x,z"),
WyckoffPosition::new(517, 24, 'l', "m..", "1/2,y,z"),
WyckoffPosition::new(517, 24, 'k', "m..", "0,y,z"),
WyckoffPosition::new(517, 12, 'j', "m.m2", "1/2,y,y"),
WyckoffPosition::new(517, 12, 'i', "m.m2", "0,y,y"),
WyckoffPosition::new(517, 12, 'h', "mm2..", "x,1/2,0"),
WyckoffPosition::new(517, 8, 'g', ".3m", "x,x,x"),
WyckoffPosition::new(517, 6, 'f', "4m.m", "x,1/2,1/2"),
WyckoffPosition::new(517, 6, 'e', "4m.m", "x,0,0"),
WyckoffPosition::new(517, 3, 'd', "4/mm.m", "1/2,0,0"),
WyckoffPosition::new(517, 3, 'c', "4/mm.m", "0,1/2,1/2"),
WyckoffPosition::new(517, 1, 'b', "m-3m", "1/2,1/2,1/2"),
WyckoffPosition::new(517, 1, 'a', "m-3m", "0,0,0"),
WyckoffPosition::new(518, 48, 'i', "1", "x,y,z"),
WyckoffPosition::new(518, 24, 'h', "..2", "0,y,y"),
WyckoffPosition::new(518, 24, 'g', "2..", "x,0,1/2"),
WyckoffPosition::new(518, 16, 'f', ".3.", "x,x,x"),
WyckoffPosition::new(518, 12, 'e', "4..", "x,0,0"),
WyckoffPosition::new(518, 12, 'd', "-4..", "1/4,0,1/2"),
WyckoffPosition::new(518, 8, 'c', ".-3.", "1/4,1/4,1/4"),
WyckoffPosition::new(518, 6, 'b', "42.2", "0,1/2,1/2"),
WyckoffPosition::new(518, 2, 'a', "432", "0,0,0"),
WyckoffPosition::new(519, 48, 'i', "1", "x,y,z"),
WyckoffPosition::new(519, 24, 'h', "..2", "1/4,y,y"),
WyckoffPosition::new(519, 24, 'g', "2..", "x,3/4,1/4"),
WyckoffPosition::new(519, 16, 'f', ".3.", "x,x,x"),
WyckoffPosition::new(519, 12, 'e', "4..", "x,1/4,1/4"),
WyckoffPosition::new(519, 12, 'd', "-4..", "0,3/4,1/4"),
WyckoffPosition::new(519, 8, 'c', ".-3.", "0,0,0"),
WyckoffPosition::new(519, 6, 'b', "42.2", "3/4,1/4,1/4"),
WyckoffPosition::new(519, 2, 'a', "432", "1/4,1/4,1/4"),
WyckoffPosition::new(520, 48, 'l', "1", "x,y,z"),
WyckoffPosition::new(520, 24, 'k', "m..", "0,y,z"),
WyckoffPosition::new(520, 24, 'j', "..2", "1/4,y,y+1/2"),
WyckoffPosition::new(520, 16, 'i', ".3.", "x,x,x"),
WyckoffPosition::new(520, 12, 'h', "mm2..", "x,1/2,0"),
WyckoffPosition::new(520, 12, 'g', "mm2..", "x,0,1/2"),
WyckoffPosition::new(520, 12, 'f', "mm2..", "x,0,0"),
WyckoffPosition::new(520, 8, 'e', ".32", "1/4,1/4,1/4"),
WyckoffPosition::new(520, 6, 'd', "-4m.2", "1/4,1/2,0"),
WyckoffPosition::new(520, 6, 'c', "-4m.2", "1/4,0,1/2"),
WyckoffPosition::new(520, 6, 'b', "mmm..", "0,1/2,1/2"),
WyckoffPosition::new(520, 2, 'a', "m-3.", "0,0,0"),
WyckoffPosition::new(521, 48, 'l', "1", "x,y,z"),
WyckoffPosition::new(521, 24, 'k', "..m", "x,x,z"),
WyckoffPosition::new(521, 24, 'j', "..2", "1/4,y,y+1/2"),
WyckoffPosition::new(521, 24, 'i', "..2", "1/4,y,-y+1/2"),
WyckoffPosition::new(521, 24, 'h', "2..", "x,0,1/2"),
WyckoffPosition::new(521, 12, 'g', "2.mm", "x,0,0"),
WyckoffPosition::new(521, 12, 'f', "2.22", "1/4,0,1/2"),
WyckoffPosition::new(521, 8, 'e', ".3m", "x,x,x"),
WyckoffPosition::new(521, 6, 'd', "-42.m", "0,1/2,1/2"),
WyckoffPosition::new(521, 4, 'c', ".-3m", "3/4,3/4,3/4"),
WyckoffPosition::new(521, 4, 'b', ".-3m", "1/4,1/4,1/4"),
WyckoffPosition::new(521, 2, 'a', "-43m", "0,0,0"),
WyckoffPosition::new(522, 48, 'l', "1", "x,y,z"),
WyckoffPosition::new(522, 24, 'k', "..m", "x,x,z"),
WyckoffPosition::new(522, 24, 'j', "..2", "1/2,y,-y"),
WyckoffPosition::new(522, 24, 'i', "..2", "1/2,y,y+1/2"),
WyckoffPosition::new(522, 24, 'h', "2..", "x,1/4,3/4"),
WyckoffPosition::new(522, 12, 'g', "2.mm", "x,1/4,1/4"),
WyckoffPosition::new(522, 12, 'f', "2.22", "1/2,1/4,3/4"),
WyckoffPosition::new(522, 8, 'e', ".3m", "x,x,x"),
WyckoffPosition::new(522, 6, 'd', "-42.m", "1/4,3/4,3/4"),
WyckoffPosition::new(522, 4, 'c', ".-3m", "1/2,1/2,1/2"),
WyckoffPosition::new(522, 4, 'b', ".-3m", "0,0,0"),
WyckoffPosition::new(522, 2, 'a', "-43m", "1/4,1/4,1/4"),
WyckoffPosition::new(523, 192, 'l', "1", "x,y,z"),
WyckoffPosition::new(523, 96, 'k', "..m", "x,x,z"),
WyckoffPosition::new(523, 96, 'j', "m..", "0,y,z"),
WyckoffPosition::new(523, 48, 'i', "m.m2", "1/2,y,y"),
WyckoffPosition::new(523, 48, 'h', "m.m2", "0,y,y"),
WyckoffPosition::new(523, 48, 'g', "2.mm", "x,1/4,1/4"),
WyckoffPosition::new(523, 32, 'f', ".3m", "x,x,x"),
WyckoffPosition::new(523, 24, 'e', "4m.m", "x,0,0"),
WyckoffPosition::new(523, 24, 'd', "m.mm", "0,1/4,1/4"),
WyckoffPosition::new(523, 8, 'c', "-43m", "1/4,1/4,1/4"),
WyckoffPosition::new(523, 4, 'b', "m-3m", "1/2,1/2,1/2"),
WyckoffPosition::new(523, 4, 'a', "m-3m", "0,0,0"),
WyckoffPosition::new(524, 192, 'j', "1", "x,y,z"),
WyckoffPosition::new(524, 96, 'i', "m..", "0,y,z"),
WyckoffPosition::new(524, 96, 'h', "..2", "1/4,y,y"),
WyckoffPosition::new(524, 64, 'g', ".3.", "x,x,x"),
WyckoffPosition::new(524, 48, 'f', "4..", "x,1/4,1/4"),
WyckoffPosition::new(524, 48, 'e', "mm2..", "x,0,0"),
WyckoffPosition::new(524, 24, 'd', "4/m..", "0,1/4,1/4"),
WyckoffPosition::new(524, 24, 'c', "-4m.2", "1/4,0,0"),
WyckoffPosition::new(524, 8, 'b', "m-3.", "0,0,0"),
WyckoffPosition::new(524, 8, 'a', "432", "1/4,1/4,1/4"),
WyckoffPosition::new(525, 192, 'i', "1", "x,y,z"),
WyckoffPosition::new(525, 96, 'h', "..2", "1/8,y,-y+1/4"),
WyckoffPosition::new(525, 96, 'g', "..m", "x,x,z"),
WyckoffPosition::new(525, 48, 'f', "2.mm", "x,0,0"),
WyckoffPosition::new(525, 32, 'e', ".3m", "x,x,x"),
WyckoffPosition::new(525, 16, 'd', ".-3m", "5/8,5/8,5/8"),
WyckoffPosition::new(525, 16, 'c', ".-3m", "1/8,1/8,1/8"),
WyckoffPosition::new(525, 8, 'b', "-43m", "1/2,1/2,1/2"),
WyckoffPosition::new(525, 8, 'a', "-43m", "0,0,0"),
WyckoffPosition::new(526, 192, 'i', "1", "x,y,z"),
WyckoffPosition::new(526, 96, 'h', "..2", "0,y,-y"),
WyckoffPosition::new(526, 96, 'g', "..m", "x,x,z"),
WyckoffPosition::new(526, 48, 'f', "2.mm", "x,1/8,1/8"),
WyckoffPosition::new(526, 32, 'e', ".3m", "x,x,x"),
WyckoffPosition::new(526, 16, 'd', ".-3m", "1/2,1/2,1/2"),
WyckoffPosition::new(526, 16, 'c', ".-3m", "0,0,0"),
WyckoffPosition::new(526, 8, 'b', "-43m", "3/8,3/8,3/8"),
WyckoffPosition::new(526, 8, 'a', "-43m", "1/8,1/8,1/8"),
WyckoffPosition::new(527, 192, 'h', "1", "x,y,z"),
WyckoffPosition::new(527, 96, 'g', "..2", "1/8,y,-y+1/4"),
WyckoffPosition::new(527, 96, 'f', "2..", "x,0,0"),
WyckoffPosition::new(527, 64, 'e', ".3.", "x,x,x"),
WyckoffPosition::new(527, 48, 'd', "-4..", "1/4,0,0"),
WyckoffPosition::new(527, 32, 'c', ".-3.", "3/8,3/8,3/8"),
WyckoffPosition::new(527, 32, 'b', ".32", "1/8,1/8,1/8"),
WyckoffPosition::new(527, 16, 'a', "23.", "0,0,0"),
WyckoffPosition::new(528, 192, 'h', "1", "x,y,z"),
WyckoffPosition::new(528, 96, 'g', "..2", "1/4,y,-y"),
WyckoffPosition::new(528, 96, 'f', "2..", "x,1/8,1/8"),
WyckoffPosition::new(528, 64, 'e', ".3.", "x,x,x"),
WyckoffPosition::new(528, 48, 'd', "-4..", "7/8,1/8,1/8"),
WyckoffPosition::new(528, 32, 'c', ".-3.", "0,0,0"),
WyckoffPosition::new(528, 32, 'b', ".32", "1/4,1/4,1/4"),
WyckoffPosition::new(528, 16, 'a', "23.", "1/8,1/8,1/8"),
WyckoffPosition::new(529, 96, 'l', "1", "x,y,z"),
WyckoffPosition::new(529, 48, 'k', "..m", "x,x,z"),
WyckoffPosition::new(529, 48, 'j', "m..", "0,y,z"),
WyckoffPosition::new(529, 48, 'i', "..2", "1/4,y,-y+1/2"),
WyckoffPosition::new(529, 24, 'h', "m.m2", "0,y,y"),
WyckoffPosition::new(529, 24, 'g', "mm2..", "x,0,1/2"),
WyckoffPosition::new(529, 16, 'f', ".3m", "x,x,x"),
WyckoffPosition::new(529, 12, 'e', "4m.m", "x,0,0"),
WyckoffPosition::new(529, 12, 'd', "-4m.2", "1/4,0,1/2"),
WyckoffPosition::new(529, 8, 'c', ".-3m", "1/4,1/4,1/4"),
WyckoffPosition::new(529, 6, 'b', "4/mm.m", "0,1/2,1/2"),
WyckoffPosition::new(529, 2, 'a', "m-3m", "0,0,0"),
WyckoffPosition::new(530, 96, 'h', "1", "x,y,z"),
WyckoffPosition::new(530, 48, 'g', "..2", "1/8,y,-y+1/4"),
WyckoffPosition::new(530, 48, 'f', "2..", "x,0,1/4"),
WyckoffPosition::new(530, 32, 'e', ".3.", "x,x,x"),
WyckoffPosition::new(530, 24, 'd', "-4..", "3/8,0,1/4"),
WyckoffPosition::new(530, 24, 'c', "2.22", "1/8,0,1/4"),
WyckoffPosition::new(530, 16, 'b', ".32", "1/8,1/8,1/8"),
WyckoffPosition::new(530, 16, 'a', ".-3.", "0,0,0"),
];
#[cfg(test)]
mod tests {
use rstest::rstest;
use super::WyckoffPositionSpace;
use nalgebra::{matrix, vector};
#[rstest]
#[case("-y, x, z+1/2", matrix![0, -1, 0; 1, 0, 0; 0, 0, 1], vector![0.0, 0.0, 0.5])]
#[case("x,x-y+1/4,z+1/4", matrix![1, 0, 0; 1, -1, 0; 0, 0, 1], vector![0.0, 0.25, 0.25])]
#[case("-x+2z,y,z", matrix![-1, 0, 2; 0, 1, 0; 0, 0, 1], vector![0.0, 0.0, 0.0])]
#[case("1/4,1/4,1/4", matrix![0, 0, 0; 0, 0, 0; 0, 0, 0], vector![0.25, 0.25, 0.25])]
fn test_wyckoff_position_space(
#[case] coordinates: &str,
#[case] linear: nalgebra::Matrix3<i32>,
#[case] origin: nalgebra::Vector3<f64>,
) {
let space = WyckoffPositionSpace::new(coordinates);
assert_eq!(space.linear, linear);
assert_relative_eq!(space.origin, origin);
}
}