Add python interface for magnetic space-group type

moyo/src/data.rs

@@ -20,7 +20,8 @@ pub use hall_symbol::{HallSymbol, MagneticHallSymbol};
 pub use hall_symbol_database::{hall_symbol_entry, HallNumber, HallSymbolEntry, Number};
 pub use magnetic_hall_symbol_database::{magnetic_hall_symbol_entry, MagneticHallSymbolEntry};
 pub use magnetic_space_group::{
-    get_magnetic_space_group_type, ConstructType, UNINumber, NUM_MAGNETIC_SPACE_GROUP_TYPES,
+    get_magnetic_space_group_type, ConstructType, MagneticSpaceGroupType, UNINumber,
+    NUM_MAGNETIC_SPACE_GROUP_TYPES,
 };
 pub use setting::Setting;
 

moyo/src/data/magnetic_space_group.rs

@@ -19,12 +19,17 @@ pub enum ConstructType {
 
 #[derive(Debug, Clone)]
 pub struct MagneticSpaceGroupType {
+    /// Serial number of UNI (and BNS) symbols
     pub uni_number: UNINumber,
+    /// Serial number in Litvin's [Magnetic group tables](https://www.iucr.org/publ/978-0-9553602-2-0)
     pub litvin_number: i32,
+    /// BNS number e.g. '151.32'
     pub bns_number: &'static str,
+    /// OG number e.g. '153.4.1270'
     pub og_number: &'static str,
     /// ITA number for reference space group in BNS setting
     pub number: Number,
+    /// Construct type of magnetic space group
     pub construct_type: ConstructType,
 }
 

moyopy/python/moyopy/_data.pyi

@@ -104,4 +104,26 @@ class SpaceGroupType:
         for string values.
         """
 
+class MagneticSpaceGroupType:
+    """Magnetic space-group type information."""
+    def __init__(self, uni_number: int): ...
+    @property
+    def uni_number(self) -> int:
+        """Serial number of UNI (and BNS) symbols."""
+    @property
+    def litvin_number(self) -> int:
+        """Serial number in Litvin's `Magnetic group tables <https://www.iucr.org/publ/978-0-9553602-2-0>`_."""
+    @property
+    def bns_number(self) -> str:
+        """BNS number e.g. '151.32'"""
+    @property
+    def og_number(self) -> str:
+        """OG number e.g. '153.4.1270'"""
+    @property
+    def number(self) -> int:
+        """ITA number for reference space group in BNS setting."""
+    @property
+    def construct_type(self) -> int:
+        """Construct type of magnetic space group from 1 to 4."""
+
 def operations_from_number(number: int, setting: Setting) -> Operations: ...

moyopy/python/moyopy/_moyopy.pyi

@@ -7,6 +7,7 @@ from moyopy._base import (  # noqa: F401
 from moyopy._data import (
     Centering,
     HallSymbolEntry,
+    MagneticSpaceGroupType,
     Setting,
     SpaceGroupType,
     operations_from_number,
@@ -30,6 +31,7 @@ __all__ = [
     "Centering",
     "HallSymbolEntry",
     "SpaceGroupType",
+    "MagneticSpaceGroupType",
     "operations_from_number",
     # dataset
     "MoyoDataset",

moyopy/python/tests/data/test_magnetic_space_group_type.py

@@ -0,0 +1,8 @@
+from moyopy import MagneticSpaceGroupType
+
+
+def test_magnetic_space_group_type():
+    msgt = MagneticSpaceGroupType(1262)
+    assert msgt.bns_number == "151.32"
+    assert msgt.og_number == "153.4.1270"
+    assert msgt.construct_type == 4

moyopy/src/data.rs

@@ -1,8 +1,10 @@
 mod hall_symbol;
+mod magnetic_space_group_type;
 mod setting;
 mod space_group_type;
 
 pub use hall_symbol::{PyCentering, PyHallSymbolEntry};
+pub use magnetic_space_group_type::PyMagneticSpaceGroupType;
 pub use setting::PySetting;
 pub use space_group_type::PySpaceGroupType;
 

moyopy/src/data/magnetic_space_group_type.rs

@@ -0,0 +1,56 @@
+use pyo3::exceptions::PyValueError;
+use pyo3::prelude::*;
+
+use moyo::data::{
+    get_magnetic_space_group_type, ConstructType, MagneticSpaceGroupType, Number, UNINumber,
+};
+
+#[derive(Debug, Clone)]
+#[pyclass(name = "MagneticSpaceGroupType", frozen)]
+pub struct PyMagneticSpaceGroupType(MagneticSpaceGroupType);
+
+#[pymethods]
+impl PyMagneticSpaceGroupType {
+    #[new]
+    pub fn new(uni_number: UNINumber) -> Result<Self, PyErr> {
+        let magnetic_space_group_type = get_magnetic_space_group_type(uni_number).ok_or(
+            PyValueError::new_err(format!("Unknown uni_number: {}", uni_number)),
+        )?;
+        Ok(PyMagneticSpaceGroupType(magnetic_space_group_type))
+    }
+
+    #[getter]
+    pub fn uni_number(&self) -> UNINumber {
+        self.0.uni_number
+    }
+
+    #[getter]
+    pub fn litvin_number(&self) -> i32 {
+        self.0.litvin_number
+    }
+
+    #[getter]
+    pub fn bns_number(&self) -> String {
+        self.0.bns_number.to_string()
+    }
+
+    #[getter]
+    pub fn og_number(&self) -> String {
+        self.0.og_number.to_string()
+    }
+
+    #[getter]
+    pub fn number(&self) -> Number {
+        self.0.number
+    }
+
+    #[getter]
+    pub fn construct_type(&self) -> i32 {
+        match self.0.construct_type {
+            ConstructType::Type1 => 1,
+            ConstructType::Type2 => 2,
+            ConstructType::Type3 => 3,
+            ConstructType::Type4 => 4,
+        }
+    }
+}

moyopy/src/lib.rs

@@ -10,7 +10,8 @@ use crate::base::{
     PyOperations, PyStructure,
 };
 use crate::data::{
-    operations_from_number, PyCentering, PyHallSymbolEntry, PySetting, PySpaceGroupType,
+    operations_from_number, PyCentering, PyHallSymbolEntry, PyMagneticSpaceGroupType, PySetting,
+    PySpaceGroupType,
 };
 use crate::dataset::{
     PyMoyoCollinearMagneticDataset, PyMoyoDataset, PyMoyoNonCollinearMagneticDataset,
@@ -58,6 +59,7 @@ fn moyopy(m: &Bound<'_, PyModule>) -> PyResult<()> {
     m.add_class::<PySetting>()?;
     m.add_class::<PyCentering>()?;
     m.add_class::<PySpaceGroupType>()?;
+    m.add_class::<PyMagneticSpaceGroupType>()?;
     m.add_wrapped(wrap_pyfunction!(operations_from_number))?;
 
     Ok(())