News and tidying

newsfragments/XXX.bugfix

@@ -0,0 +1 @@
+``dials.cosym``: Filter out datasets that can't be mapped through a consistent best cell, rather than exiting.

src/dials/command_line/cosym.py

@@ -162,10 +162,11 @@ def __init__(self, experiments, reflections, params=None):
             if not cb_op
         ]
         if len(exclude):
+            exclude_indices = [i for i, cb_op in enumerate(cb_ops) if not cb_op]
             logger.info(
                 f"Rejecting {len(exclude)} datasets from cosym analysis "
                 f"(couldn't determine consistent cb_op to minimum cell):\n"
-                f"{exclude}",
+                f"dataset indices: {exclude_indices}",
             )
             self._experiments, self._reflections = select_datasets_on_identifiers(
                 self._experiments, self._reflections, exclude_datasets=exclude

src/dials/command_line/symmetry.py

@@ -206,7 +206,6 @@ def change_of_basis_ops_to_minimum_cell(
         )
         target_group = counter.most_common()[0][0]
         cb_ops = []
-        # best_cell = None
         best_cells = []
         for expt in experiments:
             groups = metric_subgroups(
@@ -222,28 +221,6 @@ def change_of_basis_ops_to_minimum_cell(
             if group:
                 cb_ops.append(group["cb_op_inp_best"])
                 best_cells.append(group["best_subsym"].unit_cell())
-                """if not best_cell:
-                    best_cell = group["best_subsym"].unit_cell()
-                else:
-                    this_best_cell = group["best_subsym"].unit_cell()
-                    if not best_cell.is_similar_to(
-                        this_best_cell,
-                        relative_length_tolerance,
-                        absolute_angle_tolerance,
-                    ):
-                        best_params = ", ".join(
-                            f"{i:.2f}" for i in best_cell.parameters()
-                        )
-                        this_params = ", ".join(
-                            f"{i:.2f}" for i in this_best_cell.parameters()
-                        )
-                        raise ValueError(
-                            "Exiting symmetry analysis: Unable to map input cells to a minimum cell through\n"
-                            + f"a consistent best cell in space group {target_group.info()}.\n"
-                            + f"Incompatible best cells:\n  {best_params},\n  {this_params},\n"
-                            + f"  within a relative_length_tolerance of {relative_length_tolerance}\n"
-                            + f"  and an absolute_angle_tolerance of {absolute_angle_tolerance}"
-                        )"""
             else:
                 cb_ops.append(None)
                 logger.info(

tests/command_line/test_cosym.py

@@ -124,7 +124,7 @@ def test_cosym_with_reference(dials_data, run_in_tmp_path):
 
 
 def test_synthetic_map_cell_issue(run_in_tmp_path):
-    # Test that the program cleanly exits if a set of unit cells cannot be mapped to a consistent
+    # Test that the program filters out datasets that cannot be mapped to a consistent
     # minimum cell in the change_of_basis_ops_to_minimum_cell function.
     unit_cell = uctbx.unit_cell((5.46, 9.82, 29.58, 95.24, 94.54, 105.21))
     space_group = sgtbx.space_group_info("P1").group()