From 8b2e3f3a39662d3f98d9daa789086e9532b1fc07 Mon Sep 17 00:00:00 2001 From: James Beilsten-Edmands <30625594+jbeilstenedmands@users.noreply.github.com> Date: Mon, 16 Oct 2023 13:32:30 +0100 Subject: [PATCH] Fix tests --- .../algorithms/indexing/assign_indices.py | 10 ++--- src/dials/algorithms/indexing/indexer.py | 19 +++++--- .../indexing/test_assign_indices.py | 45 +++++++++++++++---- 3 files changed, 55 insertions(+), 19 deletions(-) diff --git a/src/dials/algorithms/indexing/assign_indices.py b/src/dials/algorithms/indexing/assign_indices.py index b55e889a76..5a6cafe858 100644 --- a/src/dials/algorithms/indexing/assign_indices.py +++ b/src/dials/algorithms/indexing/assign_indices.py @@ -50,8 +50,8 @@ def __call__(self, reflections, experiments, d_min=None): miller_indices = result.miller_indices() crystal_ids = result.crystal_ids() - - expt_ids = flex.int(crystal_ids.size(), -1) + print(set(crystal_ids)) + expt_ids = flex.int(crystal_ids.size(), 0) for i_cryst, cryst in enumerate(experiments.crystals()): sel_cryst = crystal_ids == i_cryst for i_expt in experiments.where(crystal=cryst, imageset=imgset): @@ -64,7 +64,7 @@ def __call__(self, reflections, experiments, d_min=None): reflections["miller_index"].set_selected( isel.select(sel_imgset), miller_indices ) - # reflections["id"].set_selected(isel.select(sel_imgset), expt_ids) + reflections["id"].set_selected(isel.select(sel_imgset), expt_ids) reflections.unset_flags( flex.bool(reflections.size(), True), reflections.flags.indexed ) @@ -96,8 +96,8 @@ def __call__(self, reflections, experiments, d_min=None): inside_resolution_limit = d_spacings > d_min else: inside_resolution_limit = flex.bool(reciprocal_lattice_points.size(), True) - sel = inside_resolution_limit & ~reflections.get_flags( - reflections.flags.indexed + sel = inside_resolution_limit & ( + ~reflections.get_flags(reflections.flags.indexed) ) # (reflections["id"] == -1) isel = sel.iselection() rlps = reciprocal_lattice_points.select(isel) diff --git a/src/dials/algorithms/indexing/indexer.py b/src/dials/algorithms/indexing/indexer.py index 71e0651969..0d4a831b92 100644 --- a/src/dials/algorithms/indexing/indexer.py +++ b/src/dials/algorithms/indexing/indexer.py @@ -529,13 +529,19 @@ def index(self): min_reflections_for_indexing = cutoff_fraction * len( self.reflections.select(d_spacings > d_min_indexed) ) - crystal_ids = self.reflections.select(d_spacings > d_min_indexed)["id"] - if (crystal_ids == -1).count(True) < min_reflections_for_indexing: + sel_refls = self.reflections.select(d_spacings > d_min_indexed) + unindexed = ~sel_refls.get_flags(sel_refls.flags.indexed) + + if unindexed.count(True) < min_reflections_for_indexing: logger.info( "Finish searching for more lattices: %i unindexed reflections remaining.", - (crystal_ids == -1).count(True), + unindexed.count(True), ) break + else: + logger.info( + f"{unindexed.count(True)} unindexed reflections remaining." + ) n_lattices_previous_cycle = len(experiments) @@ -676,9 +682,12 @@ def index(self): logger.info( "Removing %d reflections with id %d", sel.count(True), last ) - # refined_reflections["id"].set_selected(sel, -1) + refined_reflections["id"].set_selected(sel, 0) + del refined_reflections.experiment_identifiers()[last] + refined_reflections.unset_flags( + sel.iselection(), refined_reflections.flags.indexed + ) # sel.set_selected(self.reflections["id"] == -1, True) - break self._unit_cell_volume_sanity_check(experiments, refined_experiments) diff --git a/tests/algorithms/indexing/test_assign_indices.py b/tests/algorithms/indexing/test_assign_indices.py index 84a8436f4b..3ebcb9ca6c 100644 --- a/tests/algorithms/indexing/test_assign_indices.py +++ b/tests/algorithms/indexing/test_assign_indices.py @@ -182,13 +182,18 @@ def __init__(self, experiment, reflections, expected_miller_indices): # index reflections using simple "global" method self.reflections_global = copy.deepcopy(reflections) - self.reflections_global["id"] = flex.int(len(self.reflections_global), -1) + # self.reflections_global["id"] = flex.int(len(self.reflections_global), -1) + self.reflections_global["id"] = flex.int(len(self.reflections_global), 0) + self.reflections_global.unset_flags( + flex.bool(self.reflections_global.size(), True), + self.reflections_global.flags.indexed, + ) self.reflections_global["imageset_id"] = flex.int( len(self.reflections_global), 0 ) index_reflections_global(self.reflections_global, ExperimentList([experiment])) non_zero_sel = self.reflections_global["miller_index"] != (0, 0, 0) - assert self.reflections_global["id"].select(~non_zero_sel).all_eq(-1) + # assert self.reflections_global["id"].select(~non_zero_sel).all_eq(-1) self.misindexed_global = ( (expected_miller_indices == self.reflections_global["miller_index"]) .select(non_zero_sel) @@ -200,10 +205,16 @@ def __init__(self, experiment, reflections, expected_miller_indices): # index reflections using xds-style "local" method self.reflections_local = copy.deepcopy(reflections) - self.reflections_local["id"] = flex.int(len(self.reflections_local), -1) + # self.reflections_local["id"] = flex.int(len(self.reflections_local), -1) + self.reflections_local["id"] = flex.int(len(self.reflections_local), 0) + self.reflections_local.unset_flags( + flex.bool(self.reflections_local.size(), True), + self.reflections_local.flags.indexed, + ) + index_reflections_local(self.reflections_local, ExperimentList([experiment])) non_zero_sel = self.reflections_local["miller_index"] != (0, 0, 0) - assert self.reflections_local["id"].select(~non_zero_sel).all_eq(-1) + # assert self.reflections_local["id"].select(~non_zero_sel).all_eq(-1) self.misindexed_local = ( (expected_miller_indices == self.reflections_local["miller_index"]) .select(non_zero_sel) @@ -240,11 +251,21 @@ def test_index_reflections(dials_regression: Path): reflections.centroid_px_to_mm(experiments) reflections.map_centroids_to_reciprocal_space(experiments) reflections["imageset_id"] = flex.int(len(reflections), 0) - reflections["id"] = flex.int(len(reflections), -1) + # reflections["id"] = flex.int(len(reflections), -1) + reflections["id"] = flex.int(len(reflections), 0) + reflections.unset_flags( + flex.bool(reflections.size(), True), reflections.flags.indexed + ) AssignIndicesGlobal(tolerance=0.3)(reflections, experiments) assert "miller_index" in reflections - counts = reflections["id"].counts() - assert dict(counts) == {-1: 1390, 0: 114692} + # counts = reflections["id"].counts() + indexed = reflections.get_flags(reflections.flags.indexed) + assert indexed.count(True) == 114692 + assert indexed.count(False) == 1390 + indexed = reflections["miller_index"] != (0, 0, 0) + assert indexed.count(True) == 114692 + assert indexed.count(False) == 1390 + # assert dict(counts) == {-1: 1390, 0: 114692} def test_local_multiple_rotations(dials_data): @@ -260,7 +281,10 @@ def test_local_multiple_rotations(dials_data): # Generate some predicted reflections reflections = flex.reflection_table.from_predictions(experiments[0], dmin=4) reflections["imageset_id"] = flex.int(len(reflections), 0) - reflections["id"] = flex.int(len(reflections), -1) + reflections["id"] = flex.int(len(reflections), 0) + reflections.unset_flags( + flex.bool(reflections.size(), True), reflections.flags.indexed + ) reflections["xyzobs.px.value"] = reflections["xyzcal.px"] reflections["xyzobs.mm.value"] = reflections["xyzcal.mm"] predicted_miller_indices = reflections["miller_index"] @@ -284,7 +308,10 @@ def test_local_multiple_rotations(dials_data): # Reset miller indices and re-map to reciprocal space reflections["miller_index"] = flex.miller_index(len(reflections), (0, 0, 0)) - reflections["id"] = flex.int(len(reflections), -1) + reflections["id"] = flex.int(len(reflections), 0) + reflections.unset_flags( + flex.bool(reflections.size(), True), reflections.flags.indexed + ) reflections.centroid_px_to_mm(experiments) reflections.map_centroids_to_reciprocal_space(experiments)