modelcraft 5.0.0__tar.gz → 5.0.1__tar.gz

{modelcraft-5.0.0/modelcraft.egg-info → modelcraft-5.0.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: modelcraft
-Version: 5.0.0
+Version: 5.0.1
 Summary: Automated model building pipeline for X-ray crystallography
 Home-page: https://github.com/paulsbond/modelcraft
 Author: Paul Bond
@@ -16,7 +16,7 @@ Classifier: Programming Language :: Python :: 3.9
 Requires-Python: ~=3.7
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: gemmi>=0.5.4
+Requires-Dist: gemmi>=0.5.5
 Requires-Dist: numpy
 Requires-Dist: pandas
 Requires-Dist: requests

{modelcraft-5.0.0 → modelcraft-5.0.1}/modelcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "5.0.0"
+__version__ = "5.0.1"
 
 from .cell import max_distortion as max_cell_distortion
 from .cell import remove_scale

{modelcraft-5.0.0 → modelcraft-5.0.1}/modelcraft/cell.py

@@ -17,8 +17,8 @@ def remove_scale(structure: gemmi.Structure) -> None:
 
 def max_distortion(old_cell: gemmi.UnitCell, new_cell: gemmi.UnitCell) -> float:
     "Return the maximum distortion between two cells as a fraction"
-    frac1 = old_cell.fractionalization_matrix
-    orth2 = new_cell.orthogonalization_matrix
+    frac1 = old_cell.frac.mat
+    orth2 = new_cell.orth.mat
     identity = gemmi.Mat33()
     matrix = np.array(identity) - np.array(orth2.multiply(frac1))
     eigenvalues, _ = scipy.linalg.eig(matrix)

{modelcraft-5.0.0 → modelcraft-5.0.1}/modelcraft/tests/ccp4/test_cell.py

@@ -12,9 +12,9 @@ def test_1ana():
     urllib.request.urlretrieve(url, "1ana.cif.gz")
     structure = read_structure("1ana.cif.gz")
     assert structure.cell.parameters == (41.1, 41.1, 26.7, 90, 90, 90)
-    assert structure.cell.fractionalization_matrix.tolist()[0][0] == 0
+    assert structure.cell.frac.mat.tolist()[0][0] == 0
     remove_scale(structure)
-    assert structure.cell.fractionalization_matrix.tolist()[0][0] != 0
+    assert structure.cell.frac.mat.tolist()[0][0] != 0
     new_parameters = (41, 41, 27, 90, 90, 90)
     new_cell = gemmi.UnitCell(*new_parameters)
     assert max_distortion(structure.cell, new_cell) < 0.05

{modelcraft-5.0.0 → modelcraft-5.0.1/modelcraft.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: modelcraft
-Version: 5.0.0
+Version: 5.0.1
 Summary: Automated model building pipeline for X-ray crystallography
 Home-page: https://github.com/paulsbond/modelcraft
 Author: Paul Bond
@@ -16,7 +16,7 @@ Classifier: Programming Language :: Python :: 3.9
 Requires-Python: ~=3.7
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: gemmi>=0.5.4
+Requires-Dist: gemmi>=0.5.5
 Requires-Dist: numpy
 Requires-Dist: pandas
 Requires-Dist: requests

{modelcraft-5.0.0 → modelcraft-5.0.1}/modelcraft.egg-info/requires.txt

@@ -1,4 +1,4 @@
-gemmi>=0.5.4
+gemmi>=0.5.5
 numpy
 pandas
 requests

{modelcraft-5.0.0 → modelcraft-5.0.1}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as f:
 
 setuptools.setup(
     name="modelcraft",
-    version="5.0.0",
+    version="5.0.1",
     author="Paul Bond",
     author_email="paul.bond@york.ac.uk",
     description="Automated model building pipeline for X-ray crystallography",
@@ -26,7 +26,7 @@ setuptools.setup(
     ],
     python_requires="~=3.7",
     install_requires=[
-        "gemmi >=0.5.4",
+        "gemmi >=0.5.5",
         "numpy",
         "pandas",
         "requests",