Merge pull request #39 from spglib/fix-primitive-symmetry-search

Restart ToleranceHandler when the maximum number of symmetry search trials is reached

.gitignore

@@ -364,3 +364,5 @@ docs/note/
 # python-interface docs
 _build/
 apidocs/
+
+debug.py

moyo/src/lib.rs

@@ -73,6 +73,7 @@ pub use base::{
 };
 pub use data::{HallNumber, Number, Setting};
 
+use log::debug;
 use nalgebra::Matrix3;
 
 use crate::base::{ToleranceHandler, Transformation};
@@ -229,36 +230,51 @@ impl MoyoDataset {
 }
 
 const MAX_SYMMETRY_SEARCH_TRIALS: usize = 16;
+const MAX_TOLERANCE_HANDLER_TRIALS: usize = 4;
 
 fn iterative_symmetry_search(
     cell: &Cell,
     symprec: f64,
     angle_tolerance: AngleTolerance,
 ) -> Result<(PrimitiveCell, PrimitiveSymmetrySearch, f64, AngleTolerance), MoyoError> {
-    let mut tolerance_handler = ToleranceHandler::new(symprec, angle_tolerance);
-
-    for _ in 0..MAX_SYMMETRY_SEARCH_TRIALS {
-        match PrimitiveCell::new(cell, tolerance_handler.symprec) {
-            Ok(prim_cell) => {
-                match PrimitiveSymmetrySearch::new(
-                    &prim_cell.cell,
-                    tolerance_handler.symprec,
-                    tolerance_handler.angle_tolerance,
-                ) {
-                    Ok(symmetry_search) => {
-                        return Ok((
-                            prim_cell,
-                            symmetry_search,
-                            tolerance_handler.symprec,
-                            tolerance_handler.angle_tolerance,
-                        ));
+    let mut current_symprec = symprec;
+    let mut current_angle_tolerance = angle_tolerance;
+
+    for _ in 0..MAX_TOLERANCE_HANDLER_TRIALS {
+        let mut tolerance_handler = ToleranceHandler::new(current_symprec, current_angle_tolerance);
+
+        for _ in 0..MAX_SYMMETRY_SEARCH_TRIALS {
+            match PrimitiveCell::new(cell, tolerance_handler.symprec) {
+                Ok(prim_cell) => {
+                    match PrimitiveSymmetrySearch::new(
+                        &prim_cell.cell,
+                        tolerance_handler.symprec,
+                        tolerance_handler.angle_tolerance,
+                    ) {
+                        Ok(symmetry_search) => {
+                            return Ok((
+                                prim_cell,
+                                symmetry_search,
+                                tolerance_handler.symprec,
+                                tolerance_handler.angle_tolerance,
+                            ));
+                        }
+                        Err(err) => tolerance_handler.update(err),
                     }
-                    Err(err) => tolerance_handler.update(err),
                 }
+                Err(err) => tolerance_handler.update(err),
             }
-            Err(err) => tolerance_handler.update(err),
         }
+
+        // When the maximum number of symmetry search trials is reached, restart ToleranceHandler to try larger strides
+        current_symprec = tolerance_handler.symprec;
+        current_angle_tolerance = tolerance_handler.angle_tolerance;
+        debug!(
+            "Restart ToleranceHandler with symprec={}, angle_tolerance={:?}",
+            current_symprec, current_angle_tolerance
+        );
     }
+    debug!("Reach the maximum number of symmetry search trials");
     Err(MoyoError::PrimitiveSymmetrySearchError)
 }
 

moyo/tests/assets/wbm-1-29497.json

@@ -0,0 +1 @@
+{"lattice":{"basis":[3.9654072417,-0.0006472088,-0.7686595013,-0.2799924824,5.5110023687,-1.4490818386,0.0130490884,-0.1425390523,10.6864239498]},"positions":[[0.8004699061,0.8000010486,0.6000019079000001],[0.4007723449,0.39999603850000004,0.7999922155],[0.1995300549,0.1999990969,0.399998091],[0.5992276144,0.6000038303,0.2000077513],[-1.32e-8,1.234e-7,3.48e-8],[0.8005351034,0.3000024112,0.6000047708],[0.40081083100000003,0.8999938615,0.7999881145000001],[0.5991891318,0.1000058037,0.2000119394],[0.1994649555,0.6999974685,0.3999952432],[-5e-8,0.5000000182000001,-6.7e-8],[0.30046467720000003,0.5499962967,0.5999901493],[0.0992753086,0.3499964238,0.2000087642],[0.49999993730000003,0.2500220433,-5.91e-8],[0.3004646111,0.0499938896,0.5999901164],[0.0992752335,0.8500124103000001,0.2000087669],[0.6995353506,0.4500038052,0.4000098636],[0.900724735,0.650003536,0.7999912864000001],[0.6995354726,0.9500062277,0.40000992160000004],[0.9007247138000001,0.1499877499,0.7999912396000001],[0.5000000815,0.7499779168,-5.04e-8]],"numbers":[25,25,25,25,25,31,31,31,31,31,27,27,27,27,27,27,27,27,27,27]}

moyo/tests/test_moyo_dataset.rs

@@ -578,3 +578,18 @@ fn test_niggli_reduction_corner_cases() {
         assert_dataset(&dataset.prim_std_cell, symprec, angle_tolerance, setting);
     }
 }
+
+#[test]
+fn test_primitive_symmetry_search_corner_case() {
+    // https://github.com/spglib/moyo/issues/38
+    let path = Path::new("tests/assets/wbm-1-29497.json");
+    let cell: Cell = serde_json::from_str(&fs::read_to_string(&path).unwrap()).unwrap();
+
+    let symprec = 1e-2;
+    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);
+}