Fix construct type identification

spglib · Jan 4, 2025 · 53933f5 · 53933f5
1 parent aa6a6b7
commit 53933f5
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Showing 7 changed files with 274 additions and 86 deletions.
diff --git a/moyo/src/base/error.rs b/moyo/src/base/error.rs
@@ -27,6 +27,8 @@ pub enum MoyoError {
     ArithmeticCrystalClassIdentificationError,
     #[error("Space group type identification failed")]
     SpaceGroupTypeIdentificationError,
+    #[error("Construct type identification failed")]
+    ConstructTypeIdentificationError,
     #[error("Magnetic space group type identification failed")]
     MagneticSpaceGroupTypeIdentificationError,
     #[error("Standardization failed")]

diff --git a/moyo/src/data.rs b/moyo/src/data.rs
@@ -13,7 +13,9 @@ pub use arithmetic_crystal_class::ArithmeticNumber;
 pub use centering::Centering;
 pub use hall_symbol::{HallSymbol, MagneticHallSymbol};
 pub use hall_symbol_database::{hall_symbol_entry, HallNumber, HallSymbolEntry, Number};
-pub use magnetic_space_group::{ConstructType, UNINumber, NUM_MAGNETIC_SPACE_GROUP_TYPES};
+pub use magnetic_space_group::{
+    get_magnetic_space_group_type, ConstructType, UNINumber, NUM_MAGNETIC_SPACE_GROUP_TYPES,
+};
 pub use setting::Setting;
 
 pub(super) use arithmetic_crystal_class::{

diff --git a/moyo/src/data/magnetic_hall_symbol_database.rs b/moyo/src/data/magnetic_hall_symbol_database.rs
@@ -21,6 +21,7 @@ pub fn magnetic_hall_symbol_entry(uni_number: UNINumber) -> Option<MagneticHallS
         .cloned()
 }
 
+// For type-IV MSG, we assume their Magnetic Hall symbol explicitly contains the anti-translation operation.
 const MAGNETIC_HALL_SYMBOL_DATABASE: [MagneticHallSymbolEntry; NUM_MAGNETIC_SPACE_GROUP_TYPES] = [
     MagneticHallSymbolEntry::new("P 1", 1),
     MagneticHallSymbolEntry::new("P 1 1'", 2),

diff --git a/moyo/src/data/magnetic_space_group.rs b/moyo/src/data/magnetic_space_group.rs
@@ -2,7 +2,7 @@ use std::ops::RangeInclusive;
 
 use once_cell::sync::Lazy;
 
-use super::{hall_symbol_database::Number, HallNumber};
+use super::hall_symbol_database::Number;
 
 pub const NUM_MAGNETIC_SPACE_GROUP_TYPES: usize = 1651;