Fixed reflection data being created on CPU when creating refinement on GPU

Author: HatPdotS

docs/changelog.rst

@@ -1,6 +1,11 @@
 Changelog
 =========
 
+Version 0.4.2
+-------------
+
+- Fixed bug where reflection data object in the refinement was not created on cuda when specified. 
+
 Version 0.4.1
 -------------
 

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "torchref"
-version = "0.4.1"
+version = "0.4.2"
 description = "Pytorch based crystallographic refinement"
 readme = "README.md"
 requires-python = ">=3.10"

torchref/__init__.py

@@ -47,7 +47,7 @@
     General utilities and debugging tools.
 """
 
-__version__ = "0.4.1"
+__version__ = "0.4.2"
 
 
 import os

torchref/model/sf_fft.py

@@ -533,7 +533,8 @@ def map_to_structure_factors(
                 from torchref.base.reciprocal import ReciprocalSymmetryExtractor
                 grid_shape = tuple(int(x) for x in self.gridsize)
                 self._sym_extractor = ReciprocalSymmetryExtractor(
-                    hkl, self.spacegroup, grid_shape, device=hkl.device,
+                    hkl, self.spacegroup, grid_shape,
+                    device=reciprocal_space_grid.device,
                 )
                 self._sym_extractor_hkl_id = id(hkl)
             return self._sym_extractor.extract_from_grid(reciprocal_space_grid)

torchref/refinement/base_refinement.py

@@ -142,7 +142,7 @@ def __init__(
         try:
             self.to(self.device)
             if isinstance(data_file, str):
-                self.reflection_data = ReflectionData(verbose=self.verbose)
+                self.reflection_data = ReflectionData(verbose=self.verbose, device=self.device)
                 if data_file.endswith(".mtz"):
                     self.reflection_data.load_mtz(data_file)
                 elif data_file.endswith(".cif"):

torchref/restraints/library.py

@@ -13,8 +13,7 @@
 ----------
 Long, F., et al. (2017). AceDRG: a stereochemical description generator
     for ligands. Acta Cryst. D73, 112-122.
-Sherri, L.N., et al. (2018). Updated CCP4 Monomer Library.
-    Acta Cryst. D74, 641-655.
+
 """
 
 import os