Merge pull request #31 from xchem/issue_1448

Issue 1448
xchem · Aug 8, 2024 · 7840df3 · 7840df3
2 parents ec9aa4f + d647f32
commit 7840df3
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diff --git a/src/xchemalign/aligner.py b/src/xchemalign/aligner.py
@@ -646,18 +646,28 @@ def _perform_alignments(self, meta):
                             aligned_event_map_path = version_output.aligned_event_maps[site_id]
                             aligned_xmap_path = version_output.aligned_xmaps[site_id]
                             aligned_diff_map_path = version_output.aligned_diff_maps[site_id]
+
+                            aligned_crystallographic_event_map_path = version_output.aligned_event_maps_crystallographic[site_id]
+                            aligned_crystallographic_xmap_path = version_output.aligned_xmaps_crystallographic[site_id]
+                            aligned_crystallographic_diff_map_path = version_output.aligned_diff_maps_crystallographic[site_id]
+
                             aligned_version_output[site_id] = {
                                 Constants.META_AIGNED_STRUCTURE: aligned_structure_path,
                                 # Constants.META_AIGNED_ARTEFACTS: aligned_artefacts_path,
                                 # Constants.META_AIGNED_EVENT_MAP: aligned_event_map_path,
                                 Constants.META_AIGNED_X_MAP: aligned_xmap_path,
                                 Constants.META_AIGNED_DIFF_MAP: aligned_diff_map_path,
+                                Constants.META_AIGNED_CRYSTALLOGRAPHIC_X_MAP: aligned_crystallographic_xmap_path,
+                                Constants.META_AIGNED_CRYSTALLOGRAPHIC_DIFF_MAP: aligned_crystallographic_diff_map_path,
                             }
                             # if the event map is present then include it in the output
                             if event_map_present:
                                 aligned_version_output[site_id][
                                     Constants.META_AIGNED_EVENT_MAP
                                 ] = aligned_event_map_path
+                                aligned_version_output[site_id][
+                                    Constants.META_AIGNED_CRYSTALLOGRAPHIC_EVENT_MAP
+                                ] = aligned_crystallographic_event_map_path
                     i += 1
 
         ## Add the reference alignments

diff --git a/src/xchemalign/utils.py b/src/xchemalign/utils.py
@@ -97,6 +97,9 @@ class Constants:
     META_AIGNED_EVENT_MAP = "event_map"
     META_AIGNED_X_MAP = "sigmaa_map"
     META_AIGNED_DIFF_MAP = "diff_map"
+    META_AIGNED_CRYSTALLOGRAPHIC_EVENT_MAP = "event_map_crystallographic"
+    META_AIGNED_CRYSTALLOGRAPHIC_X_MAP = "sigmaa_map_crystallographic"
+    META_AIGNED_CRYSTALLOGRAPHIC_DIFF_MAP = "diff_map_crystallographic"
     META_CONFORMER_SITES = "conformer_sites"
     META_CONFORMER_SITE_NAME = "name"
     META_CONFORMER_SITE_REFERENCE_LIG = "lig_ref"