Merge pull request #483 from xchem/m2ms-1166

Renamed fo-fc and 2fo-fc files to sigmaa and diff

Author: kaliif

viewer/download_structures.py

@@ -33,8 +33,8 @@
     'cif_info': ('aligned'),
     'mtz_info': ('aligned'),
     # 'map_info': ('aligned'),
-    'xmap_2fofc_file': ('aligned'),
-    'xmap_fofc_file': ('aligned'),
+    'sigmaa_file': ('aligned'),
+    'diff_file': ('aligned'),
     'event_file': ('aligned'),
     'sdf_info': ('aligned'),
     'single_sdf_file': (''),
@@ -53,8 +53,8 @@
         'cif_info': {},  # from experiment
         'mtz_info': {},  # from experiment
         'event_file': {},  # x
-        'xmap_fofc_file': {},  # renamed from xmap_fofc_file and xmap_2fofc_file
-        'xmap_2fofc_file': {},
+        'diff_file': {},  # renamed from diff_file and sigmaa_file
+        'sigmaa_file': {},
     },
     'molecules': {
         'sdf_files': {},
@@ -654,8 +654,8 @@ def get_download_params(request):
         'cif_info',
         'mtz_info',
         'event_file',
-        'xmap_2fofc_file',
-        'xmap_fofc_file',
+        'sigmaa_file',
+        'diff_file',
     ]
 
     other_param_flags = ['sdf_info', 'single_sdf_file', 'metadata_info', 'smiles_info']

viewer/migrations/0028_auto_20240108_1114.py

@@ -0,0 +1,32 @@
+# Generated by Django 3.2.23 on 2024-01-08 11:14
+
+from django.db import migrations
+
+
+class Migration(migrations.Migration):
+    dependencies = [
+        ('viewer', '0027_rename_lhs_pdb_in_computedmolecule'),
+    ]
+
+    operations = [
+        migrations.RenameField(
+            model_name='historicalsiteobservation',
+            old_name='xmap_fofc_file',
+            new_name='diff_file',
+        ),
+        migrations.RenameField(
+            model_name='historicalsiteobservation',
+            old_name='xmap_2fofc_file',
+            new_name='sigmaa_file',
+        ),
+        migrations.RenameField(
+            model_name='siteobservation',
+            old_name='xmap_fofc_file',
+            new_name='diff_file',
+        ),
+        migrations.RenameField(
+            model_name='siteobservation',
+            old_name='xmap_2fofc_file',
+            new_name='sigmaa_file',
+        ),
+    ]

viewer/models.py

@@ -419,10 +419,10 @@ class SiteObservation(models.Model):
     apo_file = models.FileField(
         upload_to="target_loader_data/", null=True, max_length=255
     )
-    xmap_2fofc_file = models.FileField(
+    sigmaa_file = models.FileField(
         upload_to="target_loader_data/", null=True, max_length=255
     )
-    xmap_fofc_file = models.FileField(
+    diff_file = models.FileField(
         upload_to="target_loader_data/", null=True, max_length=255
     )
     event_file = models.FileField(

viewer/serializers.py

@@ -832,9 +832,9 @@ class DownloadStructuresSerializer(serializers.Serializer):
     bound_file = serializers.BooleanField(default=False)
     cif_info = serializers.BooleanField(default=False)
     mtz_info = serializers.BooleanField(default=False)
-    xmap_fofc_file = serializers.BooleanField(default=False)
+    diff_file = serializers.BooleanField(default=False)
     event_file = serializers.BooleanField(default=False)
-    xmap_2fofc_file = serializers.BooleanField(default=False)
+    sigmaa_file = serializers.BooleanField(default=False)
     sdf_info = serializers.BooleanField(default=False)
     single_sdf_file = serializers.BooleanField(default=False)
     metadata_info = serializers.BooleanField(default=False)

viewer/target_loader.py

@@ -1042,8 +1042,8 @@ def process_site_observation(
             apo_file,
             artefacts_file,
             ligand_mol,
-            xmap_2fofc_file,
-            xmap_fofc_file,
+            sigmaa_file,
+            diff_file,
             event_file,
         ) = self.validate_files(
             obj_identifier=experiment_id,
@@ -1057,8 +1057,8 @@ def process_site_observation(
             recommended=(
                 "artefacts",
                 "ligand_mol",
-                "2Fo-Fc_map",
-                "Fo-Fc_map",
+                "2Fo-Fc_map",  # NB! keys in meta_aligner not yet updated
+                "Fo-Fc_map",  # NB! keys in meta_aligner not yet updated
                 "event_map",
             ),
         )
@@ -1096,8 +1096,8 @@ def process_site_observation(
             "apo_solv_file": str(self._get_final_path(apo_solv_file)),
             "apo_desolv_file": str(self._get_final_path(apo_desolv_file)),
             "apo_file": str(self._get_final_path(apo_file)),
-            "xmap_2fofc_file": str(self._get_final_path(xmap_2fofc_file)),
-            "xmap_fofc_file": str(self._get_final_path(xmap_fofc_file)),
+            "sigmaa_file": str(self._get_final_path(sigmaa_file)),
+            "diff_file": str(self._get_final_path(diff_file)),
             "event_file": str(self._get_final_path(event_file)),
             "artefacts_file": str(self._get_final_path(artefacts_file)),
             "pdb_header_file": "currently missing",