Check for Crystal spacegroup (PanDDDA2)

Author: rowanwalker96

src/dlstbx/services/trigger_xchem.py

@@ -272,7 +272,8 @@ def trigger_pandda_xchem(
             .filter(BLSample.name == dtag)
         )
 
-        user_sg = gemmi.find_spacegroup_by_name(query.one()[0]).hm
+        if query.one()[0]:
+            user_sg = gemmi.find_spacegroup_by_name(query.one()[0]).hm
 
         # Find corresponding XChem visit directory and database
         xchem_dir = pathlib.Path(f"/dls/labxchem/data/{proposal_string}")
@@ -535,11 +536,13 @@ def trigger_pandda_xchem(
         )
 
         df = pd.read_sql(query.statement, query.session.bind)
-        df_filteredbysg = df[df["spaceGroup"] == user_sg]
 
         # use datasets processed in user spacegroup if possible
-        if not df_filteredbysg.empty:
-            df = df_filteredbysg
+        if "user_sg" in locals():
+            df_filteredbysg = df[df["spaceGroup"] == user_sg]
+
+            if not df_filteredbysg.empty:
+                df = df_filteredbysg
 
         # rank datasets by I/sigI*completeness*# unique reflections
         df["heuristic"] = (

src/dlstbx/wrapper/pandda_xchem.py

@@ -219,7 +219,7 @@ def run(self):
         )
 
         cifs = list(ligand_dir.glob("*.cif"))
-        cut = self.map_sigma(restricted_build_dmap, sigma=1)
+        cut = self.map_sigma(restricted_build_dmap)
 
         rhofit_log = dataset_pdir / "rhofit.log"
         attachments.extend([event_map, z_map, rhofit_log])
@@ -360,7 +360,7 @@ def read_pandda_map(self, xmap_file):
         dmap = dmap_ccp4.grid
         return dmap
 
-    def map_sigma(self, xmap, sigma):
+    def map_sigma(self, xmap, sigma=1):
         ccp4 = gemmi.read_ccp4_map(str(xmap))
         ccp4.setup(0.0)
         grid = ccp4.grid