pytme 0.1.5__cp311-cp311-macosx_14_0_arm64.whl

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Files changed (63) hide show
  1. pytme-0.1.5.data/scripts/estimate_ram_usage.py +81 -0
  2. pytme-0.1.5.data/scripts/match_template.py +744 -0
  3. pytme-0.1.5.data/scripts/postprocess.py +279 -0
  4. pytme-0.1.5.data/scripts/preprocess.py +93 -0
  5. pytme-0.1.5.data/scripts/preprocessor_gui.py +729 -0
  6. pytme-0.1.5.dist-info/LICENSE +153 -0
  7. pytme-0.1.5.dist-info/METADATA +69 -0
  8. pytme-0.1.5.dist-info/RECORD +63 -0
  9. pytme-0.1.5.dist-info/WHEEL +5 -0
  10. pytme-0.1.5.dist-info/entry_points.txt +6 -0
  11. pytme-0.1.5.dist-info/top_level.txt +2 -0
  12. scripts/__init__.py +0 -0
  13. scripts/estimate_ram_usage.py +81 -0
  14. scripts/match_template.py +744 -0
  15. scripts/match_template_devel.py +788 -0
  16. scripts/postprocess.py +279 -0
  17. scripts/preprocess.py +93 -0
  18. scripts/preprocessor_gui.py +729 -0
  19. tme/__init__.py +6 -0
  20. tme/__version__.py +1 -0
  21. tme/analyzer.py +1144 -0
  22. tme/backends/__init__.py +134 -0
  23. tme/backends/cupy_backend.py +309 -0
  24. tme/backends/matching_backend.py +1154 -0
  25. tme/backends/npfftw_backend.py +763 -0
  26. tme/backends/pytorch_backend.py +526 -0
  27. tme/data/__init__.py +0 -0
  28. tme/data/c48n309.npy +0 -0
  29. tme/data/c48n527.npy +0 -0
  30. tme/data/c48n9.npy +0 -0
  31. tme/data/c48u1.npy +0 -0
  32. tme/data/c48u1153.npy +0 -0
  33. tme/data/c48u1201.npy +0 -0
  34. tme/data/c48u1641.npy +0 -0
  35. tme/data/c48u181.npy +0 -0
  36. tme/data/c48u2219.npy +0 -0
  37. tme/data/c48u27.npy +0 -0
  38. tme/data/c48u2947.npy +0 -0
  39. tme/data/c48u3733.npy +0 -0
  40. tme/data/c48u4749.npy +0 -0
  41. tme/data/c48u5879.npy +0 -0
  42. tme/data/c48u7111.npy +0 -0
  43. tme/data/c48u815.npy +0 -0
  44. tme/data/c48u83.npy +0 -0
  45. tme/data/c48u8649.npy +0 -0
  46. tme/data/c600v.npy +0 -0
  47. tme/data/c600vc.npy +0 -0
  48. tme/data/metadata.yaml +80 -0
  49. tme/data/quat_to_numpy.py +42 -0
  50. tme/data/scattering_factors.pickle +0 -0
  51. tme/density.py +2314 -0
  52. tme/extensions.cpython-311-darwin.so +0 -0
  53. tme/helpers.py +881 -0
  54. tme/matching_data.py +377 -0
  55. tme/matching_exhaustive.py +1553 -0
  56. tme/matching_memory.py +382 -0
  57. tme/matching_optimization.py +1123 -0
  58. tme/matching_utils.py +1180 -0
  59. tme/parser.py +429 -0
  60. tme/preprocessor.py +1291 -0
  61. tme/scoring.py +866 -0
  62. tme/structure.py +1428 -0
  63. tme/types.py +10 -0
tme/__init__.py ADDED
@@ -0,0 +1,6 @@
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+ from .__version__ import __version__
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+ from .density import Density
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+ from .preprocessor import Preprocessor
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+ from .structure import Structure
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+ from .matching_optimization import FitRefinement
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+ from . import extensions
tme/__version__.py ADDED
@@ -0,0 +1 @@
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+ __version__ = "0.1.5"