Merge branch 'm2ms-1183' into model-refactoring-stage-1

scoring/migrations/0003_auto_20231020_1501.py

@@ -0,0 +1,27 @@
+# Generated by Django 3.2.20 on 2023-10-20 15:01
+
+from django.db import migrations, models
+import django.db.models.deletion
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('viewer', '0013_auto_20230921_1417'),
+        ('scoring', '0002_auto_20230818_1532'),
+    ]
+
+    operations = [
+        migrations.CreateModel(
+            name='SiteObvsSiteObservationGroup',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('site_observation', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='viewer.siteobservation')),
+                ('site_obvs_group', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='scoring.siteobservationgroup')),
+            ],
+        ),
+        migrations.AddConstraint(
+            model_name='siteobvssiteobservationgroup',
+            constraint=models.UniqueConstraint(fields=('site_observation', 'site_obvs_group'), name='unique_siteobservationgroupcontents'),
+        ),
+    ]

scoring/migrations/0004_alter_siteobservationgroup_site_observation.py

@@ -0,0 +1,25 @@
+# Generated by Django 3.2.20 on 2023-10-20 15:02
+
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('viewer', '0013_auto_20230921_1417'),
+        ('scoring', '0003_auto_20231020_1501'),
+    ]
+
+    # NB! had some trouble with autmoatically generated AlterField, so
+    # changed it to remove + add
+    operations = [
+        migrations.RemoveField(
+            model_name='siteobservationgroup',
+            name='site_observation',
+        ),
+        migrations.AddField(
+            model_name='siteobservationgroup',
+            name='site_observation',
+            field=models.ManyToManyField(related_name='site_observation_groups', through='scoring.SiteObvsSiteObservationGroup', to='viewer.SiteObservation'),
+        ),        
+    ]

scoring/models.py

@@ -150,9 +150,33 @@ class SiteObservationGroup(models.Model):
     # Set the description
     description = models.TextField(null=True)
     # Set the ManyToMany
-    site_observation = models.ManyToManyField(SiteObservation, related_name="site_observation_groups")
+    site_observation = models.ManyToManyField(
+        SiteObservation,
+        through="SiteObvsSiteObservationGroup",
+        through_fields=("site_obvs_group", "site_observation"),
+        related_name="site_observation_groups",
+    )
     # Set the centre of mass
     x_com = models.FloatField(null=True)
     y_com = models.FloatField(null=True)
     z_com = models.FloatField(null=True)
+
+    def __str__(self) -> str:
+        return f"{self.pk}"
+
+    def __repr__(self) -> str:
+        return "<Xtalform %r %r %r>" % (self.id, self.group_type, self.description)
+
+
+class SiteObvsSiteObservationGroup(models.Model):
+    site_obvs_group = models.ForeignKey(SiteObservationGroup, null=False, on_delete=models.CASCADE)
+    site_observation = models.ForeignKey(SiteObservation, null=False, on_delete=models.CASCADE)
+
+    class Meta:
+        constraints = [
+            models.UniqueConstraint(
+                fields=["site_observation", "site_obvs_group",],
+                name="unique_siteobservationgroupcontents",
+            ),
+        ]    
 

viewer/fixtures/tagcategories.json

@@ -3,14 +3,50 @@
     "model": "viewer.tagcategory",
     "pk": 1,
     "fields": {
-        "category": "Sites",
+        "category": "ConformerSites",
         "colour": "00CC00",
         "description": null
     }
 },
 {
     "model": "viewer.tagcategory",
     "pk": 2,
+    "fields": {
+        "category": "CanonSites",
+        "colour": "ffcc00",
+        "description": null
+    }
+},
+{
+    "model": "viewer.tagcategory",
+    "pk": 3,
+    "fields": {
+        "category": "XtalformSites",
+        "colour": "0099ff",
+        "description": null
+    }
+},
+{
+    "model": "viewer.tagcategory",
+    "pk": 4,
+    "fields": {
+        "category": "Quatassemblies",
+        "colour": "00cc99",
+        "description": null
+    }
+},
+{
+    "model": "viewer.tagcategory",
+    "pk": 5,
+    "fields": {
+        "category": "Xtalforms",
+        "colour": "ffcc00",
+        "description": null
+    }
+},
+{
+    "model": "viewer.tagcategory",
+    "pk": 6,
     "fields": {
         "category": "Series",
         "colour": "0000CC",
@@ -19,7 +55,7 @@
 },
 {
     "model": "viewer.tagcategory",
-    "pk": 3,
+    "pk": 7,
     "fields": {
         "category": "Forum",
         "colour": "CC0000",
@@ -28,7 +64,7 @@
 },
 {
     "model": "viewer.tagcategory",
-    "pk": 4,
+    "pk": 8,
     "fields": {
         "category": "Other",
         "colour": "000000",

viewer/migrations/0014_auto_20231023_1048.py

@@ -0,0 +1,26 @@
+# Generated by Django 3.2.20 on 2023-10-23 10:48
+
+from django.db import migrations, models
+import django.db.models.deletion
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('viewer', '0013_auto_20230921_1417'),
+    ]
+
+    operations = [
+        migrations.CreateModel(
+            name='SiteObvsSiteObservationTag',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('site_observation', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='viewer.siteobservation')),
+                ('site_obvs_tag', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='viewer.siteobservationtag')),
+            ],
+        ),
+        migrations.AddConstraint(
+            model_name='siteobvssiteobservationtag',
+            constraint=models.UniqueConstraint(fields=('site_observation', 'site_obvs_tag'), name='unique_siteobservationtagcontents'),
+        ),
+    ]

viewer/migrations/0015_auto_20231023_1049.py

@@ -0,0 +1,22 @@
+# Generated by Django 3.2.20 on 2023-10-23 10:49
+
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('viewer', '0014_auto_20231023_1048'),
+    ]
+
+    operations = [
+        migrations.RemoveField(
+            model_name='siteobservationtag',
+            name='site_observations',
+        ),
+        migrations.AddField(
+            model_name='siteobservationtag',
+            name='site_observations',
+            field=models.ManyToManyField(through='viewer.SiteObvsSiteObservationTag', to='viewer.SiteObservation'),
+        ),
+    ]

viewer/models.py

@@ -919,7 +919,11 @@ class Meta:
 
 
 class SiteObservationTag(Tag):
-    site_observations = models.ManyToManyField(SiteObservation, blank=True)
+    site_observations = models.ManyToManyField(
+        SiteObservation,
+        through="SiteObvsSiteObservationTag",
+        through_fields=("site_obvs_tag", "site_observation"),
+    )
     mol_group = models.ForeignKey("scoring.SiteObservationGroup", null=True, blank=True,
                                   on_delete=models.SET_NULL)
 
@@ -930,6 +934,20 @@ def __repr__(self) -> str:
         return "<SiteObservationTag %r %r>" % (self.id, self.site_observations)
 
 
+class SiteObvsSiteObservationTag(models.Model):
+    site_obvs_tag = models.ForeignKey(SiteObservationTag, null=False, on_delete=models.CASCADE)
+    site_observation = models.ForeignKey(SiteObservation, null=False, on_delete=models.CASCADE)
+
+    class Meta:
+        constraints = [
+            models.UniqueConstraint(
+                fields=["site_observation", "site_obvs_tag",],
+                name="unique_siteobservationtagcontents",
+            ),
+        ]
+
+
+
 class SessionProjectTag(Tag):
     """Data for SessionProjectTag(s) inherited from Tag.
     """

viewer/target_loader.py

@@ -930,7 +930,16 @@ def process_metadata(
 
         result.append(self._log_msg(site_observation_objects))
 
-        self._tag_site_observations(site_observation_objects)
+        tag_categories = (
+            "ConformerSites",
+            "CanonSites",
+            "XtalformSites",
+            "Quatassemblies",
+            "Xtalforms",
+        )
+
+        for cat in tag_categories:
+            self._tag_site_observations(site_observation_objects, cat)
 
         # final remaining fk, attach reference site observation to canon_site_conf
         for val in canon_site_conf_objects.values():
@@ -947,22 +956,54 @@ def process_metadata(
 
         return result
 
-    def _tag_site_observations(self, site_observation_objects):
+    def _tag_site_observations(self, site_observation_objects, category):
         # this is an attempt to replicate tag creation from previous
         # loader. as there are plenty of differences, I cannot just
         # use the same functions..
 
+        logger.debug("Getting category %s", category)
         groups = {}
         for _, obj in site_observation_objects.items():
-            tag = self._get_tag(obj.instance.canon_site_conf)
-            if tag not in groups.keys():
-                groups[tag] = [obj.instance]
+            if category == "ConformerSites":
+                tags = [
+                    "conf_site: " + ",".join(obj.instance.canon_site_conf.residues[:3]),
+                ]
+            elif category == "CanonSites":
+                tags = [
+                    "canon_site: "
+                    + ",".join(obj.instance.xtalform_site.canon_site.residues[:3]),
+                ]
+            elif category == "XtalformSites":
+                tags = [
+                    "xtalform_site: "
+                    + ",".join(obj.instance.xtalform_site.residues[:3]),
+                ]
+            # tricky one. connected via m2m
+            elif category == "Quatassemblies":
+                tags = [
+                    "quatassembly: " + qa.name
+                    for qa in obj.instance.xtalform_site.xtalform.quat_assembly.all()
+                ]
+
+            elif category == "Xtalforms":
+                tags = [
+                    "xtalform: " + obj.instance.xtalform_site.xtalform.name,
+                ]
             else:
-                groups[tag].append(obj.instance)
+                tags = [
+                    "Unspecified",
+                ]
+
+            for tag in tags:
+                if tag not in groups.keys():
+                    groups[tag] = [obj.instance]
+                else:
+                    groups[tag].append(obj.instance)
 
         # I suspect I need to group them by site..
         for tag, so_list in groups.items():
             try:
+                # TODO: not unique, needs a solution
                 so_group = SiteObservationGroup.objects.get(
                     target=self.target, description=tag
                 )
@@ -985,24 +1026,16 @@ def _tag_site_observations(self, site_observation_objects):
             except SiteObservationTag.DoesNotExist:
                 so_tag = SiteObservationTag()
                 so_tag.tag = tag
-                so_tag.category = TagCategory.objects.get(category="Sites")
+                so_tag.category = TagCategory.objects.get(category=category)
                 so_tag.target = self.target
                 so_tag.mol_group = so_group
 
             so_tag.save()
 
             for site_obvs in so_list:
-                if site_obvs not in so_group.site_observation.all():
-                    logger.debug("site_obvs_group site_obvs_id=%s", site_obvs.id)
-                    so_group.site_observation.add(site_obvs)
-
-                if site_obvs not in so_tag.site_observations.all():
-                    logger.debug("site_obvs_tag site_obvs_id=%s", site_obvs.id)
-                    so_tag.site_observations.add(site_obvs)
-
-    def _get_tag(self, canon_site_conf):
-        tag = ",".join(canon_site_conf.residues[:3])
-        return tag
+                logger.debug("site_obvs_id=%s", site_obvs.id)
+                so_group.site_observation.add(site_obvs)
+                so_tag.site_observations.add(site_obvs)
 
     def _is_already_uploaded(self, target_created, project_created):
         if target_created or project_created: