v4.0.2 (#50)

* Avoid crashing when no residues are built

* Updated version

CHANGELOG.md

@@ -3,6 +3,12 @@
 All notable changes to this project will be documented in this file.
 This project adheres to [Semantic Versioning](https://semver.org).
 
+## [4.0.2] - 2024-10-24
+
+### Fixed
+
+- Crash when no residues are built.
+
 ## [4.0.1] - 2024-05-14
 
 ### Fixed

modelcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "4.0.1"
+__version__ = "4.0.2"
 
 from .cell import max_distortion as max_cell_distortion
 from .cell import remove_scale

modelcraft/modelcraftxray.py

@@ -123,6 +123,8 @@ def run_cycle(self):
     def run_buccaneer_and_nautilus(self):
         buccaneer = self.buccaneer()
         nautilus = self.nautilus()
+        if buccaneer is None and nautilus is None:
+            self.terminate(reason="No residues built")
         if buccaneer is None or nautilus is None:
             self.update_current_from_refmac_result(buccaneer or nautilus)
         else:
@@ -132,7 +134,7 @@ def run_buccaneer_and_nautilus(self):
 
     def buccaneer(self):
         if not self.args.contents.proteins:
-            return
+            return None
         result = Buccaneer(
             contents=self.args.contents,
             fsigf=self.args.fmean,
@@ -147,12 +149,14 @@ def buccaneer(self):
             cycles=3 if self.cycle == 1 else 2,
             threads=self.args.threads,
         ).run(self)
+        if result.structure is None or ModelStats(result.structure).residues == 0:
+            return None
         write_mmcif(self.path("current.cif"), result.structure)
         return self.run_refmac(result.structure, cycles=10)
 
     def nautilus(self):
         if not (self.args.contents.rnas or self.args.contents.dnas):
-            return
+            return None
         result = Nautilus(
             contents=self.args.contents,
             fsigf=self.args.fmean,
@@ -161,6 +165,8 @@ def nautilus(self):
             freer=self.args.freer,
             structure=self.current_structure,
         ).run(self)
+        if result.structure is None or ModelStats(result.structure).residues == 0:
+            return None
         write_mmcif(self.path("current.cif"), result.structure)
         return self.run_refmac(result.structure, cycles=10)
 

setup.py

@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="modelcraft",
-    version="4.0.1",
+    version="4.0.2",
     author="Paul Bond",
     author_email="paul.bond@york.ac.uk",
     description="Automated model building pipeline for X-ray crystallography",