New data for testing ref alignment

xchem · Jul 11, 2024 · b315ae8 · b315ae8
1 parent ec9aa4f
commit b315ae8
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diff --git a/src/xchemalign/aligner.py b/src/xchemalign/aligner.py
@@ -652,12 +652,17 @@ def _perform_alignments(self, meta):
                                 # 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_xmap_path,
+                                Constants.META_AIGNED_CRYSTALLOGRAPHIC_DIFF_MAP: aligned_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_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"