mmcif-io 0.1.0__tar.gz

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Files changed (116) hide show
  1. mmcif_io-0.1.0/Cargo.lock +1016 -0
  2. mmcif_io-0.1.0/Cargo.toml +34 -0
  3. mmcif_io-0.1.0/LICENSE-APACHE +202 -0
  4. mmcif_io-0.1.0/LICENSE-MIT +21 -0
  5. mmcif_io-0.1.0/PKG-INFO +21 -0
  6. mmcif_io-0.1.0/crates/mmcif-ccd/Cargo.toml +20 -0
  7. mmcif_io-0.1.0/crates/mmcif-ccd/LICENSE-APACHE +202 -0
  8. mmcif_io-0.1.0/crates/mmcif-ccd/LICENSE-MIT +21 -0
  9. mmcif_io-0.1.0/crates/mmcif-ccd/src/bin/mmcif-ccd-build.rs +64 -0
  10. mmcif_io-0.1.0/crates/mmcif-ccd/src/block.rs +318 -0
  11. mmcif_io-0.1.0/crates/mmcif-ccd/src/build.rs +248 -0
  12. mmcif_io-0.1.0/crates/mmcif-ccd/src/codec.rs +219 -0
  13. mmcif_io-0.1.0/crates/mmcif-ccd/src/component.rs +241 -0
  14. mmcif_io-0.1.0/crates/mmcif-ccd/src/error.rs +44 -0
  15. mmcif_io-0.1.0/crates/mmcif-ccd/src/format.rs +71 -0
  16. mmcif_io-0.1.0/crates/mmcif-ccd/src/index.rs +293 -0
  17. mmcif_io-0.1.0/crates/mmcif-ccd/src/lib.rs +13 -0
  18. mmcif_io-0.1.0/crates/mmcif-ccd/src/record.rs +280 -0
  19. mmcif_io-0.1.0/crates/mmcif-ccd/tests/fixture.rs +195 -0
  20. mmcif_io-0.1.0/crates/mmcif-ccd/tests/fixtures/components-sample.cif +1377 -0
  21. mmcif_io-0.1.0/crates/mmcif-ccd/tests/full_dictionary.rs +32 -0
  22. mmcif_io-0.1.0/crates/mmcif-ccd/tests/round_trip.rs +276 -0
  23. mmcif_io-0.1.0/crates/mmcif-cif/Cargo.toml +26 -0
  24. mmcif_io-0.1.0/crates/mmcif-cif/LICENSE-APACHE +202 -0
  25. mmcif_io-0.1.0/crates/mmcif-cif/LICENSE-MIT +21 -0
  26. mmcif_io-0.1.0/crates/mmcif-cif/benches/parse.rs +74 -0
  27. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/array.rs +151 -0
  28. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/blocks.rs +462 -0
  29. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/encoding.rs +270 -0
  30. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/error.rs +65 -0
  31. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/mod.rs +72 -0
  32. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/msgpack.rs +278 -0
  33. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/numeric.rs +334 -0
  34. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/record.rs +164 -0
  35. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/strings.rs +192 -0
  36. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/test_files.rs +126 -0
  37. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/test_pack.rs +234 -0
  38. mmcif_io-0.1.0/crates/mmcif-cif/src/bcif/typed.rs +140 -0
  39. mmcif_io-0.1.0/crates/mmcif-cif/src/builder.rs +299 -0
  40. mmcif_io-0.1.0/crates/mmcif-cif/src/columns.rs +287 -0
  41. mmcif_io-0.1.0/crates/mmcif-cif/src/document.rs +608 -0
  42. mmcif_io-0.1.0/crates/mmcif-cif/src/error.rs +73 -0
  43. mmcif_io-0.1.0/crates/mmcif-cif/src/handle.rs +113 -0
  44. mmcif_io-0.1.0/crates/mmcif-cif/src/lib.rs +24 -0
  45. mmcif_io-0.1.0/crates/mmcif-cif/src/parse.rs +237 -0
  46. mmcif_io-0.1.0/crates/mmcif-cif/src/source.rs +55 -0
  47. mmcif_io-0.1.0/crates/mmcif-cif/src/token.rs +270 -0
  48. mmcif_io-0.1.0/crates/mmcif-cif/src/value.rs +194 -0
  49. mmcif_io-0.1.0/crates/mmcif-cif/src/write.rs +133 -0
  50. mmcif_io-0.1.0/crates/mmcif-cif/tests/bcif_real.rs +45 -0
  51. mmcif_io-0.1.0/crates/mmcif-cif/tests/corpus.rs +53 -0
  52. mmcif_io-0.1.0/crates/mmcif-cif/tests/parse.rs +217 -0
  53. mmcif_io-0.1.0/crates/mmcif-cif/tests/round_trip.proptest-regressions +7 -0
  54. mmcif_io-0.1.0/crates/mmcif-cif/tests/round_trip.rs +136 -0
  55. mmcif_io-0.1.0/crates/mmcif-geom/Cargo.toml +27 -0
  56. mmcif_io-0.1.0/crates/mmcif-geom/LICENSE-APACHE +202 -0
  57. mmcif_io-0.1.0/crates/mmcif-geom/LICENSE-MIT +21 -0
  58. mmcif_io-0.1.0/crates/mmcif-geom/benches/grid.rs +66 -0
  59. mmcif_io-0.1.0/crates/mmcif-geom/src/cell.rs +139 -0
  60. mmcif_io-0.1.0/crates/mmcif-geom/src/check.rs +65 -0
  61. mmcif_io-0.1.0/crates/mmcif-geom/src/error.rs +14 -0
  62. mmcif_io-0.1.0/crates/mmcif-geom/src/grid/query.rs +170 -0
  63. mmcif_io-0.1.0/crates/mmcif-geom/src/grid.rs +57 -0
  64. mmcif_io-0.1.0/crates/mmcif-geom/src/index.rs +163 -0
  65. mmcif_io-0.1.0/crates/mmcif-geom/src/lib.rs +8 -0
  66. mmcif_io-0.1.0/crates/mmcif-geom/tests/brute_force.proptest-regressions +7 -0
  67. mmcif_io-0.1.0/crates/mmcif-geom/tests/brute_force.rs +231 -0
  68. mmcif_io-0.1.0/crates/mmcif-geom/tests/build.rs +116 -0
  69. mmcif_io-0.1.0/crates/mmcif-geom/tests/queries.rs +322 -0
  70. mmcif_io-0.1.0/crates/mmcif-model/Cargo.toml +25 -0
  71. mmcif_io-0.1.0/crates/mmcif-model/LICENSE-APACHE +202 -0
  72. mmcif_io-0.1.0/crates/mmcif-model/LICENSE-MIT +21 -0
  73. mmcif_io-0.1.0/crates/mmcif-model/benches/structure.rs +148 -0
  74. mmcif_io-0.1.0/crates/mmcif-model/src/altloc.rs +109 -0
  75. mmcif_io-0.1.0/crates/mmcif-model/src/assembly.rs +279 -0
  76. mmcif_io-0.1.0/crates/mmcif-model/src/branch.rs +85 -0
  77. mmcif_io-0.1.0/crates/mmcif-model/src/entity.rs +271 -0
  78. mmcif_io-0.1.0/crates/mmcif-model/src/error.rs +40 -0
  79. mmcif_io-0.1.0/crates/mmcif-model/src/expression.rs +203 -0
  80. mmcif_io-0.1.0/crates/mmcif-model/src/handle.rs +89 -0
  81. mmcif_io-0.1.0/crates/mmcif-model/src/ids.rs +217 -0
  82. mmcif_io-0.1.0/crates/mmcif-model/src/key.rs +48 -0
  83. mmcif_io-0.1.0/crates/mmcif-model/src/lib.rs +37 -0
  84. mmcif_io-0.1.0/crates/mmcif-model/src/model.rs +452 -0
  85. mmcif_io-0.1.0/crates/mmcif-model/src/numbering.rs +196 -0
  86. mmcif_io-0.1.0/crates/mmcif-model/src/pdb.rs +584 -0
  87. mmcif_io-0.1.0/crates/mmcif-model/src/read/assemblies.rs +90 -0
  88. mmcif_io-0.1.0/crates/mmcif-model/src/read/atom_site.rs +306 -0
  89. mmcif_io-0.1.0/crates/mmcif-model/src/read/entities.rs +207 -0
  90. mmcif_io-0.1.0/crates/mmcif-model/src/read/mod.rs +89 -0
  91. mmcif_io-0.1.0/crates/mmcif-model/src/read/numbering.rs +79 -0
  92. mmcif_io-0.1.0/crates/mmcif-model/src/read/table.rs +209 -0
  93. mmcif_io-0.1.0/crates/mmcif-model/src/structure.rs +67 -0
  94. mmcif_io-0.1.0/crates/mmcif-model/src/view.rs +294 -0
  95. mmcif_io-0.1.0/crates/mmcif-model/tests/corpus.rs +110 -0
  96. mmcif_io-0.1.0/crates/mmcif-model/tests/fixtures/legacy.pdb +24 -0
  97. mmcif_io-0.1.0/crates/mmcif-model/tests/fixtures/pathologies.cif +170 -0
  98. mmcif_io-0.1.0/crates/mmcif-model/tests/model.rs +528 -0
  99. mmcif_io-0.1.0/crates/mmcif-model/tests/pdb.rs +268 -0
  100. mmcif_io-0.1.0/crates/mmcif-model/tests/properties.rs +130 -0
  101. mmcif_io-0.1.0/crates/mmcif-py/Cargo.toml +23 -0
  102. mmcif_io-0.1.0/crates/mmcif-py/LICENSE-APACHE +202 -0
  103. mmcif_io-0.1.0/crates/mmcif-py/LICENSE-MIT +21 -0
  104. mmcif_io-0.1.0/crates/mmcif-py/python/tests/conftest.py +26 -0
  105. mmcif_io-0.1.0/crates/mmcif-py/python/tests/test_ccd.py +27 -0
  106. mmcif_io-0.1.0/crates/mmcif-py/python/tests/test_document.py +69 -0
  107. mmcif_io-0.1.0/crates/mmcif-py/python/tests/test_geom.py +49 -0
  108. mmcif_io-0.1.0/crates/mmcif-py/python/tests/test_structure.py +170 -0
  109. mmcif_io-0.1.0/crates/mmcif-py/src/ccd.rs +176 -0
  110. mmcif_io-0.1.0/crates/mmcif-py/src/document.rs +181 -0
  111. mmcif_io-0.1.0/crates/mmcif-py/src/errors.rs +59 -0
  112. mmcif_io-0.1.0/crates/mmcif-py/src/geom.rs +123 -0
  113. mmcif_io-0.1.0/crates/mmcif-py/src/hierarchy.rs +530 -0
  114. mmcif_io-0.1.0/crates/mmcif-py/src/lib.rs +37 -0
  115. mmcif_io-0.1.0/crates/mmcif-py/src/structure.rs +268 -0
  116. mmcif_io-0.1.0/pyproject.toml +33 -0
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