Fix origin-shift parse in Hall symbol

moyo/src/data/hall_symbol.rs

@@ -261,9 +261,9 @@ impl HallSymbol {
             return None;
         }
         let origin_shift = Vector3::<f64>::new(
-            (tokens[0].parse::<i32>().unwrap() / MAX_DENOMINATOR) as f64,
-            (tokens[1].parse::<i32>().unwrap() / MAX_DENOMINATOR) as f64,
-            (tokens[2].parse::<i32>().unwrap() / MAX_DENOMINATOR) as f64,
+            tokens[0].parse::<f64>().unwrap() / MAX_DENOMINATOR as f64,
+            tokens[1].parse::<f64>().unwrap() / MAX_DENOMINATOR as f64,
+            tokens[2].parse::<f64>().unwrap() / MAX_DENOMINATOR as f64,
         );
         Some(origin_shift)
     }
@@ -559,6 +559,7 @@ impl HallSymbol {
 
 #[cfg(test)]
 mod tests {
+    use nalgebra::{matrix, vector};
     use rstest::rstest;
     use strum::IntoEnumIterator;
 
@@ -570,6 +571,7 @@ mod tests {
     #[case("P 2 2ab -1ab", Centering::P, 0, 3, 8)] // No. 51
     #[case("P 31 2 (0 0 4)", Centering::P, 0, 2, 6)] // No. 151
     #[case("P 65", Centering::P, 0, 1, 6)] // No. 170
+    #[case("P 61 2 (0 0 5)", Centering::P, 0, 2, 12)] // No. 178
     #[case("-P 6c 2c", Centering::P, 0, 3, 24)] // No. 194
     #[case("F 4d 2 3", Centering::F, 3, 3, 24)] // No. 210
     fn test_hall_symbol_small(
@@ -587,6 +589,32 @@ mod tests {
         assert_eq!(operations.num_operations(), num_operations);
     }
 
+    #[test]
+    fn test_hall_symbol_generators() {
+        // No. 178
+        let hs = HallSymbol::new("P 61 2 (0 0 5)").unwrap();
+        let generators = hs.generators;
+        assert_eq!(generators.num_operations(), 2);
+        assert_eq!(
+            generators.rotations[0],
+            matrix![
+                1, -1, 0;
+                1, 0, 0;
+                0, 0, 1;
+            ]
+        );
+        assert_relative_eq!(generators.translations[0], vector![0.0, 0.0, 1.0 / 6.0]);
+        assert_eq!(
+            generators.rotations[1],
+            matrix![
+                0, -1, 0;
+                -1, 0, 0;
+                0, 0, -1;
+            ]
+        );
+        assert_relative_eq!(generators.translations[1], vector![0.0, 0.0, 5.0 / 6.0]);
+    }
+
     #[test]
     fn test_hall_symbol_whole() {
         for entry in iter_hall_symbol_entry() {

moyo/tests/test_moyo_dataset.rs

@@ -349,3 +349,43 @@ fn test_with_corundum() {
         ]
     );
 }
+
+#[test]
+#[allow(non_snake_case)]
+fn test_with_hexagonal_Sc() {
+    // P6_122 (No. 178)
+    // https://legacy.materialsproject.org/materials/mp-601273/
+    let a = 3.234;
+    let c = 16.386;
+    let lattice = Lattice::new(matrix![
+        a, 0.0, 0.0;
+        -a / 2.0, a * 3.0_f64.sqrt() / 2.0, 0.0;
+        0.0, 0.0, c;
+    ]);
+    let x_6a = 0.4702;
+    let positions = vec![
+        // 6a
+        Vector3::new(x_6a, 0.0, 0.0),
+        Vector3::new(0.0, x_6a, 1.0 / 3.0),
+        Vector3::new(-x_6a, -x_6a, 2.0 / 3.0),
+        Vector3::new(-x_6a, 0.0, 0.5),
+        Vector3::new(0.0, -x_6a, 5.0 / 6.0),
+        Vector3::new(x_6a, x_6a, 1.0 / 6.0),
+    ];
+    let numbers = vec![0, 0, 0, 0, 0, 0];
+    let cell = Cell::new(lattice, positions, numbers);
+
+    let symprec = 1e-4;
+    let angle_tolerance = AngleTolerance::Default;
+    let setting = Setting::Standard;
+
+    let dataset = assert_dataset(&cell, symprec, angle_tolerance, setting);
+    assert_dataset(&dataset.std_cell, symprec, angle_tolerance, setting);
+    assert_dataset(&dataset.prim_std_cell, symprec, angle_tolerance, setting);
+
+    assert_eq!(dataset.number, 178);
+    assert_eq!(dataset.hall_number, 472);
+    assert_eq!(dataset.num_operations(), 12);
+    assert_eq!(dataset.orbits, vec![0, 0, 0, 0, 0, 0]);
+    assert_eq!(dataset.wyckoffs, vec!['a', 'a', 'a', 'a', 'a', 'a']);
+}