CodeEntropy 2.2.2__py3-none-any.whl → 2.2.3__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (7) hide show
  1. CodeEntropy/__init__.py +1 -1
  2. CodeEntropy/levels/dihedrals.py +6 -2
  3. {codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/METADATA +1 -1
  4. {codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/RECORD +7 -7
  5. {codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/WHEEL +0 -0
  6. {codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/entry_points.txt +0 -0
  7. {codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/licenses/LICENSE +0 -0
CodeEntropy/__init__.py CHANGED
@@ -8,4 +8,4 @@ entropy estimates, supporting a wide range of applications in molecular simulati
8
8
  and statistical mechanics.
9
9
  """
10
10
 
11
- __version__ = "2.2.2"
11
+ __version__ = "2.2.3"
CodeEntropy/levels/dihedrals.py CHANGED
@@ -219,7 +219,9 @@ class ConformationStateBuilder:
219
219
  Returns:
220
220
  List of peaks per dihedral (peak_values[dihedral_index] -> list of peaks).
221
221
  """
222
- rep_mol = self._universe_operations.extract_fragment(data_container, 0)
222
+ rep_mol = self._universe_operations.extract_fragment(
223
+ data_container, molecules[0]
224
+ )
223
225
  number_frames = len(rep_mol.trajectory)
224
226
  num_residues = len(rep_mol.residues)
225
227
 
@@ -421,7 +423,9 @@ class ConformationStateBuilder:
421
423
  Returns:
422
424
  List of state labels (strings).
423
425
  """
424
- rep_mol = self._universe_operations.extract_fragment(data_container, 0)
426
+ rep_mol = self._universe_operations.extract_fragment(
427
+ data_container, molecules[0]
428
+ )
425
429
  number_frames = len(rep_mol.trajectory)
426
430
  num_residues = len(rep_mol.residues)
427
431
 
{codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: CodeEntropy
3
- Version: 2.2.2
3
+ Version: 2.2.3
4
4
  Summary: CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.
5
5
  Keywords: entropy,macromolecular systems,MD simulation
6
6
  Author-email: Arghya 'Argo' Chakravorty <arghyac@umich.edu>, Donald Chung-HK <donald.chung@stfc.ac.uk>, Sarah Fegan <sarah.fegan@stfc.ac.uk>, James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Sarah Harris <sarah.harris@sheffield.ac.uk>, Richard Henchman <rhen7213@uni.sydney.edu.au>, Jonathan Higham <j.higham4@lancaster.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>, Ioana Papa <iapapa1@sheffield.ac.uk>
{codeentropy-2.2.2.dist-info → codeentropy-2.2.3.dist-info}/RECORD RENAMED
@@ -1,4 +1,4 @@
1
- CodeEntropy/__init__.py,sha256=C6n958v2RjlMuwZX0VCRm9fAX_m-4FwXr1fxwP1R9Hc,404
1
+ CodeEntropy/__init__.py,sha256=bIbDv3369PKnJutP6FoFTDwcsNE9SYVGEBP1lDeLJzg,404
2
2
  CodeEntropy/__main__.py,sha256=5i_ZrxQaq0q2aPllbB4SZ6BApV6oUFCgx0cGyjfMPrU,108
3
3
  CodeEntropy/cli.py,sha256=xgSgagCV6HQ3CoXUpG7p7Ef5hCExgxp7orz6dZZWA6c,960
4
4
  CodeEntropy/config/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -20,7 +20,7 @@ CodeEntropy/entropy/nodes/orientational.py,sha256=yPN_XRJ1LOxJ7hOE2cnsjIbgQlI2av
20
20
  CodeEntropy/entropy/nodes/vibrational.py,sha256=3uhRqaMpK8u7QK2SDQ6RLRcr2rS3sPh6-GlTaNdTFWw,16978
21
21
  CodeEntropy/levels/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
22
22
  CodeEntropy/levels/axes.py,sha256=776jtKiv9n3crGHnqSUA15X_5HYRQWDODFL-Hyp890w,25335
23
- CodeEntropy/levels/dihedrals.py,sha256=AkIoXYVj4Wo6xC5Mby5uL3LV4BgLdfDXVnyJO7hUJFM,19811
23
+ CodeEntropy/levels/dihedrals.py,sha256=lAd0HnI-P_cJ7XX7nqhJkF8hM6PVkSICThuMW8onGDk,19877
24
24
  CodeEntropy/levels/forces.py,sha256=c7XnNIBTFCHHXllr1WxTIrxEV_CkUB2b1vdFO8hUofY,11595
25
25
  CodeEntropy/levels/frame_dag.py,sha256=695ETWeFASLwlKaN3iZuHfKBYWLvJfjZ6BuIJ8uKoRg,3767
26
26
  CodeEntropy/levels/hierarchy.py,sha256=3cd4t6Tywg7VMgw4TboFF5VAHdhG4FaGBXsMptchisY,5158
@@ -41,8 +41,8 @@ CodeEntropy/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3h
41
41
  CodeEntropy/molecules/grouping.py,sha256=rlRVbRcxS_bPCZV8yoOCZKSpLS1F5AdpdIhaK2nWf1U,6426
42
42
  CodeEntropy/results/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
43
43
  CodeEntropy/results/reporter.py,sha256=ZmCEKhh_h7-0JGumlyrpH0Y-FaG8aGv-KkzdRAamEAQ,18368
44
- codeentropy-2.2.2.dist-info/entry_points.txt,sha256=8Oa3H9ErsrGtx5Hc6hIHOw73wK3Ylkvfgtl_4cBb_GU,52
45
- codeentropy-2.2.2.dist-info/licenses/LICENSE,sha256=hgMaAAVW1Q6dL586OHoz8vFO-6BYn-d2aAFBpVQylFc,1072
46
- codeentropy-2.2.2.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
47
- codeentropy-2.2.2.dist-info/METADATA,sha256=Emde7HhbOR1ObgxpPTibuOCRrO8n3sXPXxZhWHySGnk,6490
48
- codeentropy-2.2.2.dist-info/RECORD,,
44
+ codeentropy-2.2.3.dist-info/entry_points.txt,sha256=8Oa3H9ErsrGtx5Hc6hIHOw73wK3Ylkvfgtl_4cBb_GU,52
45
+ codeentropy-2.2.3.dist-info/licenses/LICENSE,sha256=hgMaAAVW1Q6dL586OHoz8vFO-6BYn-d2aAFBpVQylFc,1072
46
+ codeentropy-2.2.3.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
47
+ codeentropy-2.2.3.dist-info/METADATA,sha256=uRD4hVFTXQQ9x8zs8xWhYig6HVUnFtJ5aaOmF8yI1rE,6490
48
+ codeentropy-2.2.3.dist-info/RECORD,,