Fix log output line in dials.symmetry. (dials#2523)

Fixes dials#2487
huwjenkins · Oct 18, 2023 · af67cf6 · af67cf6
1 parent ca52cf0
commit af67cf6
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Showing 4 changed files with 12 additions and 9 deletions.
diff --git a/newsfragments/2523.bugfix b/newsfragments/2523.bugfix
@@ -0,0 +1 @@
+``dials.symmetry``: Print reindexed unit cell in log output
diff --git a/src/dials/algorithms/symmetry/cosym/__init__.py b/src/dials/algorithms/symmetry/cosym/__init__.py
@@ -595,6 +595,7 @@ def subgroups_table(d):
     @staticmethod
     def summary_table(d):
         best_subgroup = d["subgroup_scores"][0]
+        cell = ", ".join(f"{i:.3f}" for i in best_subgroup["unit_cell"])
         return (
             (
                 "Best solution",
@@ -604,10 +605,7 @@ def summary_table(d):
                     ).info()
                 ),
             ),
-            (
-                "Unit cell",
-                "%.3f %.3f %.3f %.1f %.1f %.1f" % tuple(best_subgroup["unit_cell"]),
-            ),
+            ("Unit cell", cell),
             ("Reindex operator", best_subgroup["cb_op"]),
             ("Laue group probability", f"{best_subgroup['likelihood']:.3f}"),
             ("Laue group confidence", f"{best_subgroup['confidence']:.3f}"),
@@ -631,9 +629,11 @@ def __str__(self):
             "Best solution: %s"
             % self.best_solution.subgroup["best_subsym"].space_group_info()
         )
-        output.append(
-            f"Unit cell: {str(self.best_solution.subgroup['best_subsym'].unit_cell())}"
+        cell = ", ".join(
+            f"{i:.3f}"
+            for i in self.best_solution.subgroup["best_subsym"].unit_cell().parameters()
         )
+        output.append(f"Unit cell: {cell}")
         output.append(
             "Reindex operator: %s"
             % (self.best_solution.subgroup["cb_op_inp_best"] * self.cb_op_inp_min)

diff --git a/src/dials/algorithms/symmetry/laue_group.py b/src/dials/algorithms/symmetry/laue_group.py
@@ -354,9 +354,11 @@ def __str__(self):
             "\nBest solution: %s"
             % self.best_solution.subgroup["best_subsym"].space_group_info()
         )
-        output.append(
-            f"Unit cell: {self.best_solution.subgroup['best_subsym'].unit_cell()}"
+        cell = ", ".join(
+            f"{i:.3f}"
+            for i in self.best_solution.subgroup["best_subsym"].unit_cell().parameters()
         )
+        output.append(f"Unit cell: {cell}")
         output.append(
             f"Reindex operator: {self.best_solution.subgroup['cb_op_inp_best']}"
         )

diff --git a/tests/algorithms/symmetry/cosym/test_cosym_symmetry_analysis.py b/tests/algorithms/symmetry/cosym/test_cosym_symmetry_analysis.py
@@ -125,7 +125,7 @@ def test_symmetry_analysis():
 | C 1 2/m 1         |     |        0     |    -5.24 |   1.96 |   7.21 |       0 | -a-c,-a+c,b        |
 +-------------------+-----+--------------+----------+--------+--------+---------+--------------------+
 Best solution: R -3 :H
-Unit cell: (98.33, 98.33, 135.99, 90, 90, 120)
+Unit cell: 98.330, 98.330, 135.990, 90.000, 90.000, 120.000
 Reindex operator: b-c,-a+c,a+b+c
 Laue group probability: 0.995
 Laue group confidence: 0.994"""