modelcraft 5.0.0__py3-none-any.whl → 5.0.2__py3-none-any.whl

modelcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "5.0.0"
+__version__ = "5.0.2"
 
 from .cell import max_distortion as max_cell_distortion
 from .cell import remove_scale

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/tests/ccp4/test_cell.py

@@ -7,14 +7,14 @@ from . import in_temp_directory
 
 @in_temp_directory
 def test_1ana():
-    url = "https://ftp-versioned.wwpdb.org/pdb_versioned/data/entries/"
+    url = "https://files-versioned.wwpdb.org/pdb_versioned/data/entries/"
     url += "an/pdb_00001ana/pdb_00001ana_xyz_v1-2.cif.gz"
     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.dist-info → modelcraft-5.0.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.2
 Name: modelcraft
-Version: 5.0.0
+Version: 5.0.2
 Summary: Automated model building pipeline for X-ray crystallography
 Home-page: https://github.com/paulsbond/modelcraft
 Author: Paul Bond
@@ -16,11 +16,21 @@ 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
 Requires-Dist: scipy
+Dynamic: author
+Dynamic: author-email
+Dynamic: classifier
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: home-page
+Dynamic: license
+Dynamic: requires-dist
+Dynamic: requires-python
+Dynamic: summary
 
 # ModelCraft
 

{modelcraft-5.0.0.dist-info → modelcraft-5.0.2.dist-info}/RECORD

@@ -1,7 +1,7 @@
-modelcraft/__init__.py,sha256=gfYpLpVeYaQdezn2628PhHSn1zD3bQSH1EcotBve5PU,2185
+modelcraft/__init__.py,sha256=I9E4_oyFm-FL-as9fHUdTA1z52cRGeycPNBT6hh2P0M,2185
 modelcraft/__main__.py,sha256=0D-TbVRrb0ipPCS-NnUvifaG2kAsBn6mXtWLjyExOXM,77
 modelcraft/arguments.py,sha256=fqsnzJhJKOg7MRgjqb50WFp_lQowG4J9O6ITyqr-q4g,15203
-modelcraft/cell.py,sha256=mqoQfODyXd43MhLYnGwXxTag42Fx9l2wMH3s-ouXpr0,2057
+modelcraft/cell.py,sha256=dReWECZKuyZGSfR-MmumoD7qkrBiWM6GlaGpguDgU14,2025
 modelcraft/combine.py,sha256=ibxg6dhvKBQ2r7AZlGE-ebEpO7dPNDVP5ChYppil9To,5020
 modelcraft/contents.py,sha256=VEdFt1u6PDMUGjYbHa6eORr-9voi2zfzuc1CV1c5nuI,9860
 modelcraft/environ.py,sha256=T8oMcx2rqc2FjNy-roKWl4CoVUnNJ1UOCecM0xbPC3E,553
@@ -45,7 +45,7 @@ modelcraft/tests/ccp4/__init__.py,sha256=8Y4OnTJhNgAuhm7XQxZz5DWqguL2lzMPIH8o8ws
 modelcraft/tests/ccp4/test_acedrg.py,sha256=f4i8DWleieXjpWXiLi9h6mFsX1-lk4mxw4-hYX29LzU,627
 modelcraft/tests/ccp4/test_arguments.py,sha256=N011s4QYSxj4cMEDXRTlMTXE0JmDieLQaYOBb0DGrdE,1393
 modelcraft/tests/ccp4/test_buccaneer.py,sha256=cNf40Nf_yzqdaaGN_jVBGQIwDxl2kXgNBvQqcON5soE,2258
-modelcraft/tests/ccp4/test_cell.py,sha256=YrEIxzmUDkYsE1lJRAemBiSQtykhI4XDqMwFSCzhqKE,1057
+modelcraft/tests/ccp4/test_cell.py,sha256=DcMTs_LZ-mw_ocUtAubljuJ_tk8Ye7gpxHDa9KVlPY0,1027
 modelcraft/tests/ccp4/test_comit.py,sha256=77TQK5-cAK_LCPnhj7sbWQbNXLg_YxuBa-soldURYcs,533
 modelcraft/tests/ccp4/test_contents.py,sha256=da0blxz6SUao2hE5cE1e5aPPHPHkldAxYObujhjTIwQ,6801
 modelcraft/tests/ccp4/test_coot.py,sha256=59wzv62P2s9oUcmrnhZZmntJrCEwG0kRcrPaanqEkz8,924
@@ -74,9 +74,9 @@ modelcraft/tests/ccpem/test_servalcat.py,sha256=X6d0z5yE-sxNa-6_WySn12QhvbJelYNn
 modelcraft/tests/unittests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 modelcraft/tests/unittests/test_contents.py,sha256=aAHha4pQYMyKes7OiOZ11_-9z-BVqh4OSmAL8gRUX_Y,3153
 modelcraft/tests/unittests/test_reflections.py,sha256=xshb_2QcAko2l98-Pd1LuEjMZAVv-O7LkhtzGRnrbM4,3674
-modelcraft-5.0.0.dist-info/LICENSE,sha256=IMF9i4xIpgCADf0U-V1cuf9HBmqWQd3qtI3FSuyW4zE,26526
-modelcraft-5.0.0.dist-info/METADATA,sha256=yUpLJkzkoxlWPf-3It_RcaxO4MKtarTQnccCH7LGs60,1892
-modelcraft-5.0.0.dist-info/WHEEL,sha256=P9jw-gEje8ByB7_hXoICnHtVCrEwMQh-630tKvQWehc,91
-modelcraft-5.0.0.dist-info/entry_points.txt,sha256=bWef3WSAihTv1fI39wScTAmrKtn5mOYZ3SEeBpM4RrU,172
-modelcraft-5.0.0.dist-info/top_level.txt,sha256=My5973x4fvPrlRfQOuuFxqultnVzrg_aamczcSijdlQ,11
-modelcraft-5.0.0.dist-info/RECORD,,
+modelcraft-5.0.2.dist-info/LICENSE,sha256=IMF9i4xIpgCADf0U-V1cuf9HBmqWQd3qtI3FSuyW4zE,26526
+modelcraft-5.0.2.dist-info/METADATA,sha256=7HbPe5_c_-IZi60vrp3P8BQjwtFhsB1IUF6-09rZ49U,2106
+modelcraft-5.0.2.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
+modelcraft-5.0.2.dist-info/entry_points.txt,sha256=bWef3WSAihTv1fI39wScTAmrKtn5mOYZ3SEeBpM4RrU,172
+modelcraft-5.0.2.dist-info/top_level.txt,sha256=My5973x4fvPrlRfQOuuFxqultnVzrg_aamczcSijdlQ,11
+modelcraft-5.0.2.dist-info/RECORD,,

{modelcraft-5.0.0.dist-info → modelcraft-5.0.2.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (75.3.0)
+Generator: setuptools (75.8.0)
 Root-Is-Purelib: true
 Tag: py3-none-any