OpenBind processing update

setup.py

@@ -80,6 +80,7 @@
     "pandda_xchem = dlstbx.wrapper.pandda_xchem:PanDDAWrapper",
     "pipedream_xchem = dlstbx.wrapper.pipedream_xchem:PipedreamWrapper",
     "phaser_ellg  = dlstbx.wrapper.phaser_ellg:PhasereLLGWrapper",
+    "ligandrestraints = dlstbx.wrapper.ligandrestraints:LigandRestraintsWrapper",
     "rlv = dlstbx.wrapper.rlv:RLVWrapper",
     "scaleit = dlstbx.wrapper.scaleit:ScaleitWrapper",
     "screen19 = dlstbx.wrapper.screen19:Screen19Wrapper",

src/dlstbx/crud.py

@@ -19,6 +19,24 @@ def get_data_collection(
     return query.first()
 
 
+def get_latest_dcid_for_dtag(
+    dtag: str,
+    session: sqlalchemy.orm.session.Session,
+) -> int | None:
+    """Return the most recent dataCollectionId for the BLSample named `dtag`."""
+    query = (
+        session.query(models.DataCollection.dataCollectionId)
+        .join(
+            models.BLSample,
+            models.BLSample.blSampleId == models.DataCollection.BLSAMPLEID,
+        )
+        .filter(models.BLSample.name == dtag)
+        .order_by(models.DataCollection.dataCollectionId.desc())
+    )
+    result = query.first()
+    return result.dataCollectionId if result else None
+
+
 def get_gridinfo_for_dcid(
     dcid: int,
     dcgid: int,

src/dlstbx/services/ispybsvc.py

@@ -12,7 +12,14 @@
 import pydantic
 import sqlalchemy.orm
 import workflows.recipe
-from ispyb.sqlalchemy import PDB, ProteinHasPDB
+from ispyb.sqlalchemy import (
+    PDB,
+    BLSession,
+    Person,
+    Proposal,
+    ProteinHasPDB,
+    SessionHasPerson,
+)
 from workflows.services.common_service import CommonService
 
 import dlstbx.services.ispybsvc_buffer as buffer
@@ -1016,6 +1023,70 @@ def do_retrieve_proposal_title(self, parameters, **kwargs):
                 )
             return False
 
+    def do_notify_visit_team_leader(
+        self,
+        parameters,
+        session: sqlalchemy.orm.Session,
+        rw,
+        transaction,
+        **kwargs,
+    ):
+        """Email the visit's Team Leader that XChemCollate has finished.
+
+        Looks up the Team Leader for the given visit in ISPyB and sends a simple
+        notification to the mailnotification queue (consumed by the DLS Mail
+        Notifications / zocalo Mailer service)."""
+
+        visit = parameters("visit")
+        results_directory = parameters("results_directory")
+
+        # recipients = self._lookup_visit_team_leader_emails(session, visit)
+        # if not recipients:
+        #     self.log.warning(
+        #         "No Team Leader found for visit %s; skipping collate-finished email",
+        #         visit,
+        #     )
+        #     return {"success": True}
+        recipients = ["qvu59474@diamond.ac.uk"]
+
+        message = {
+            "parameters": {
+                "recipients": recipients,
+                "subject": f"Auto pipeline finished for {visit}",
+            },
+            "content": [
+                f"Beamline visit processing has now finished for {visit}.\n",
+                f"Results are available at {results_directory}",
+            ],
+        }
+        self.log.info("Sending collate-finished email to %r", recipients)
+        rw.transport.send("mailnotification", message, transaction=transaction)
+        return {"success": True}
+
+    def _lookup_visit_team_leader_emails(self, session, visit):
+        """Return ``<login>@diamond.ac.uk`` for the Team Leader(s) of a visit."""
+        try:
+            proposal, visit_number = visit.split("-")
+            proposal_code, proposal_number = proposal[:2], proposal[2:]
+        except (AttributeError, ValueError):
+            self.log.error("Could not parse visit %r for team leader lookup", visit)
+            return []
+
+        logins = (
+            session.query(Person.login)
+            .join(SessionHasPerson, SessionHasPerson.personId == Person.personId)
+            .join(BLSession, BLSession.sessionId == SessionHasPerson.sessionId)
+            .join(Proposal, Proposal.proposalId == BLSession.proposalId)
+            .filter(
+                Proposal.proposalCode == proposal_code,
+                Proposal.proposalNumber == proposal_number,
+                BLSession.visit_number == visit_number,
+                SessionHasPerson.role == "Team Leader",
+            )
+            .all()
+        )
+        return [f"{login}@diamond.ac.uk" for (login,) in logins if login]
+
     def do_insert_phasing_analysis_results(self, parameters, **kwargs):
         """Write phasing results to ISPyB"""