New crystalform and assemblies documentation

xchem · Oct 12, 2023 · 6e6e69e · 6e6e69e
1 parent 0b9fc9f
commit 6e6e69e
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Showing 2 changed files with 5 additions and 1 deletion.
diff --git a/xchemalign/aligner.py b/xchemalign/aligner.py
@@ -579,11 +579,14 @@ def _perform_alignments(self, meta):
                         aligned_artefacts_path = ligand_output.aligned_artefacts[site_id]
                         aligned_event_map_path = ligand_output.aligned_event_maps[site_id]
                         aligned_xmap_path = ligand_output.aligned_xmaps[site_id]
+                        aligned_diff_map_path = ligand_output.aligned_diff_maps[site_id]
                         aligned_ligand_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,
+
                         }
 
         ## Add the reference alignments

diff --git a/xchemalign/utils.py b/xchemalign/utils.py
@@ -87,7 +87,8 @@ class Constants:
     META_AIGNED_STRUCTURE = "structure"
     META_AIGNED_ARTEFACTS = "artefacts"
     META_AIGNED_EVENT_MAP = "event_map"
-    META_AIGNED_X_MAP = "x_map"
+    META_AIGNED_X_MAP = "2Fo-Fc_map"
+    META_AIGNED_DIFF_MAP = "Fo-Fc_map"
     META_CONFORMER_SITES = "conformer_sites"
     META_CONFORMER_SITE_NAME = "name"
     META_CONFORMER_SITE_REFERENCE_LIG = "lig_ref"