molgfx 0.4.2__tar.gz

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 (1249) hide show
  1. molgfx-0.4.2/Cargo.lock +5651 -0
  2. molgfx-0.4.2/Cargo.toml +134 -0
  3. molgfx-0.4.2/LICENSE +21 -0
  4. molgfx-0.4.2/PKG-INFO +167 -0
  5. molgfx-0.4.2/README.md +132 -0
  6. molgfx-0.4.2/build_backend.py +102 -0
  7. molgfx-0.4.2/crates/molgfx/Cargo.toml +18 -0
  8. molgfx-0.4.2/crates/molgfx/LICENSE +21 -0
  9. molgfx-0.4.2/crates/molgfx/README.md +5 -0
  10. molgfx-0.4.2/crates/molgfx/src/lib.rs +168 -0
  11. molgfx-0.4.2/crates/molgfx-command/Cargo.toml +20 -0
  12. molgfx-0.4.2/crates/molgfx-command/LICENSE +21 -0
  13. molgfx-0.4.2/crates/molgfx-command/src/error.rs +212 -0
  14. molgfx-0.4.2/crates/molgfx-command/src/ir/color.rs +201 -0
  15. molgfx-0.4.2/crates/molgfx-command/src/ir/command.rs +454 -0
  16. molgfx-0.4.2/crates/molgfx-command/src/ir/form.rs +432 -0
  17. molgfx-0.4.2/crates/molgfx-command/src/ir/form_tests.rs +74 -0
  18. molgfx-0.4.2/crates/molgfx-command/src/ir/form_text.rs +18 -0
  19. molgfx-0.4.2/crates/molgfx-command/src/ir/mod.rs +20 -0
  20. molgfx-0.4.2/crates/molgfx-command/src/ir/name.rs +92 -0
  21. molgfx-0.4.2/crates/molgfx-command/src/ir/program.rs +94 -0
  22. molgfx-0.4.2/crates/molgfx-command/src/ir/target.rs +109 -0
  23. molgfx-0.4.2/crates/molgfx-command/src/ir/value.rs +190 -0
  24. molgfx-0.4.2/crates/molgfx-command/src/language/arguments.rs +217 -0
  25. molgfx-0.4.2/crates/molgfx-command/src/language/mod.rs +21 -0
  26. molgfx-0.4.2/crates/molgfx-command/src/language/program.rs +26 -0
  27. molgfx-0.4.2/crates/molgfx-command/src/language/split.rs +64 -0
  28. molgfx-0.4.2/crates/molgfx-command/src/language/statement.rs +500 -0
  29. molgfx-0.4.2/crates/molgfx-command/src/language/targets.rs +128 -0
  30. molgfx-0.4.2/crates/molgfx-command/src/language/tests.rs +266 -0
  31. molgfx-0.4.2/crates/molgfx-command/src/language/words.rs +90 -0
  32. molgfx-0.4.2/crates/molgfx-command/src/lib.rs +24 -0
  33. molgfx-0.4.2/crates/molgfx-command/src/registry/catalogues.rs +27 -0
  34. molgfx-0.4.2/crates/molgfx-command/src/registry/colors.rs +70 -0
  35. molgfx-0.4.2/crates/molgfx-command/src/registry/mod.rs +20 -0
  36. molgfx-0.4.2/crates/molgfx-command/src/registry/names.rs +14 -0
  37. molgfx-0.4.2/crates/molgfx-command/src/registry/suggest.rs +60 -0
  38. molgfx-0.4.2/crates/molgfx-command/src/registry/suggest_tests.rs +34 -0
  39. molgfx-0.4.2/crates/molgfx-command/src/registry/verbs.rs +133 -0
  40. molgfx-0.4.2/crates/molgfx-command/src/session/authoring.rs +280 -0
  41. molgfx-0.4.2/crates/molgfx-command/src/session/auto_tests.rs +128 -0
  42. molgfx-0.4.2/crates/molgfx-command/src/session/complete.rs +207 -0
  43. molgfx-0.4.2/crates/molgfx-command/src/session/explain.rs +108 -0
  44. molgfx-0.4.2/crates/molgfx-command/src/session/history.rs +69 -0
  45. molgfx-0.4.2/crates/molgfx-command/src/session/label.rs +15 -0
  46. molgfx-0.4.2/crates/molgfx-command/src/session/mod.rs +39 -0
  47. molgfx-0.4.2/crates/molgfx-command/src/session/outcome.rs +16 -0
  48. molgfx-0.4.2/crates/molgfx-command/src/session/overlay_tests.rs +80 -0
  49. molgfx-0.4.2/crates/molgfx-command/src/session/plan/auto.rs +106 -0
  50. molgfx-0.4.2/crates/molgfx-command/src/session/plan/overlay.rs +175 -0
  51. molgfx-0.4.2/crates/molgfx-command/src/session/plan/selection.rs +36 -0
  52. molgfx-0.4.2/crates/molgfx-command/src/session/plan.rs +486 -0
  53. molgfx-0.4.2/crates/molgfx-command/src/session/pocket_tests.rs +69 -0
  54. molgfx-0.4.2/crates/molgfx-command/src/session/property.rs +57 -0
  55. molgfx-0.4.2/crates/molgfx-command/src/session/resolve.rs +123 -0
  56. molgfx-0.4.2/crates/molgfx-command/src/session/selection_tests.rs +65 -0
  57. molgfx-0.4.2/crates/molgfx-command/src/session/state.rs +214 -0
  58. molgfx-0.4.2/crates/molgfx-command/src/session/tests.rs +451 -0
  59. molgfx-0.4.2/crates/molgfx-core/Cargo.toml +39 -0
  60. molgfx-0.4.2/crates/molgfx-core/LICENSE +21 -0
  61. molgfx-0.4.2/crates/molgfx-core/README.md +5 -0
  62. molgfx-0.4.2/crates/molgfx-core/src/controls/camera_path.rs +360 -0
  63. molgfx-0.4.2/crates/molgfx-core/src/controls/camera_path_tests.rs +63 -0
  64. molgfx-0.4.2/crates/molgfx-core/src/controls/controller.rs +234 -0
  65. molgfx-0.4.2/crates/molgfx-core/src/controls/controller_tests.rs +134 -0
  66. molgfx-0.4.2/crates/molgfx-core/src/controls/input.rs +72 -0
  67. molgfx-0.4.2/crates/molgfx-core/src/controls/mod.rs +9 -0
  68. molgfx-0.4.2/crates/molgfx-core/src/dataset/asset.rs +293 -0
  69. molgfx-0.4.2/crates/molgfx-core/src/dataset/asset_tests.rs +55 -0
  70. molgfx-0.4.2/crates/molgfx-core/src/dataset/brick.rs +338 -0
  71. molgfx-0.4.2/crates/molgfx-core/src/dataset/brick_index.rs +235 -0
  72. molgfx-0.4.2/crates/molgfx-core/src/dataset/brick_tests.rs +66 -0
  73. molgfx-0.4.2/crates/molgfx-core/src/dataset/catalog.rs +305 -0
  74. molgfx-0.4.2/crates/molgfx-core/src/dataset/catalog_tests.rs +91 -0
  75. molgfx-0.4.2/crates/molgfx-core/src/dataset/descriptor.rs +161 -0
  76. molgfx-0.4.2/crates/molgfx-core/src/dataset/descriptor_tests.rs +48 -0
  77. molgfx-0.4.2/crates/molgfx-core/src/dataset/error.rs +137 -0
  78. molgfx-0.4.2/crates/molgfx-core/src/dataset/footprint.rs +66 -0
  79. molgfx-0.4.2/crates/molgfx-core/src/dataset/footprint_tests.rs +16 -0
  80. molgfx-0.4.2/crates/molgfx-core/src/dataset/generic/anchors.rs +190 -0
  81. molgfx-0.4.2/crates/molgfx-core/src/dataset/generic/mod.rs +17 -0
  82. molgfx-0.4.2/crates/molgfx-core/src/dataset/generic/payloads.rs +186 -0
  83. molgfx-0.4.2/crates/molgfx-core/src/dataset/generic/tests.rs +66 -0
  84. molgfx-0.4.2/crates/molgfx-core/src/dataset/generic/visual.rs +97 -0
  85. molgfx-0.4.2/crates/molgfx-core/src/dataset/identity.rs +129 -0
  86. molgfx-0.4.2/crates/molgfx-core/src/dataset/identity_tests.rs +15 -0
  87. molgfx-0.4.2/crates/molgfx-core/src/dataset/mod.rs +57 -0
  88. molgfx-0.4.2/crates/molgfx-core/src/dataset/payload.rs +256 -0
  89. molgfx-0.4.2/crates/molgfx-core/src/dataset/payload_bricks.rs +168 -0
  90. molgfx-0.4.2/crates/molgfx-core/src/dataset/payload_geometry.rs +161 -0
  91. molgfx-0.4.2/crates/molgfx-core/src/dataset/payload_rows.rs +388 -0
  92. molgfx-0.4.2/crates/molgfx-core/src/dataset/payload_tests.rs +224 -0
  93. molgfx-0.4.2/crates/molgfx-core/src/dataset/picking.rs +464 -0
  94. molgfx-0.4.2/crates/molgfx-core/src/dataset/picking_error.rs +58 -0
  95. molgfx-0.4.2/crates/molgfx-core/src/dataset/picking_tests.rs +250 -0
  96. molgfx-0.4.2/crates/molgfx-core/src/dataset/provider_bridge.rs +314 -0
  97. molgfx-0.4.2/crates/molgfx-core/src/dataset/provider_bridge_tests.rs +266 -0
  98. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/host_working_set.rs +315 -0
  99. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/host_working_set_payload_tests.rs +220 -0
  100. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/host_working_set_tests.rs +352 -0
  101. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/machine.rs +484 -0
  102. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/machine_indices.rs +67 -0
  103. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/machine_tests.rs +473 -0
  104. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/mod.rs +15 -0
  105. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/pressure.rs +197 -0
  106. molgfx-0.4.2/crates/molgfx-core/src/dataset/residency/types.rs +226 -0
  107. molgfx-0.4.2/crates/molgfx-core/src/fallback.rs +15 -0
  108. molgfx-0.4.2/crates/molgfx-core/src/fallback_tests.rs +13 -0
  109. molgfx-0.4.2/crates/molgfx-core/src/fixture.rs +59 -0
  110. molgfx-0.4.2/crates/molgfx-core/src/gpu/gpu_types.rs +497 -0
  111. molgfx-0.4.2/crates/molgfx-core/src/gpu/gpu_types_bonds.rs +115 -0
  112. molgfx-0.4.2/crates/molgfx-core/src/gpu/gpu_types_tests.rs +255 -0
  113. molgfx-0.4.2/crates/molgfx-core/src/gpu/mod.rs +10 -0
  114. molgfx-0.4.2/crates/molgfx-core/src/gpu/semantic_tag.rs +18 -0
  115. molgfx-0.4.2/crates/molgfx-core/src/lib.rs +129 -0
  116. molgfx-0.4.2/crates/molgfx-core/src/representation/annotation.rs +482 -0
  117. molgfx-0.4.2/crates/molgfx-core/src/representation/annotation_tests.rs +87 -0
  118. molgfx-0.4.2/crates/molgfx-core/src/representation/atom_property.rs +438 -0
  119. molgfx-0.4.2/crates/molgfx-core/src/representation/atom_property_tests.rs +69 -0
  120. molgfx-0.4.2/crates/molgfx-core/src/representation/attribute.rs +325 -0
  121. molgfx-0.4.2/crates/molgfx-core/src/representation/attribute_tests.rs +73 -0
  122. molgfx-0.4.2/crates/molgfx-core/src/representation/color_overlay.rs +105 -0
  123. molgfx-0.4.2/crates/molgfx-core/src/representation/color_overlay_tests.rs +70 -0
  124. molgfx-0.4.2/crates/molgfx-core/src/representation/color_scheme.rs +78 -0
  125. molgfx-0.4.2/crates/molgfx-core/src/representation/config.rs +390 -0
  126. molgfx-0.4.2/crates/molgfx-core/src/representation/guide.rs +190 -0
  127. molgfx-0.4.2/crates/molgfx-core/src/representation/guide_tests.rs +61 -0
  128. molgfx-0.4.2/crates/molgfx-core/src/representation/interaction.rs +481 -0
  129. molgfx-0.4.2/crates/molgfx-core/src/representation/interaction_tests.rs +89 -0
  130. molgfx-0.4.2/crates/molgfx-core/src/representation/kind_names.rs +50 -0
  131. molgfx-0.4.2/crates/molgfx-core/src/representation/material.rs +177 -0
  132. molgfx-0.4.2/crates/molgfx-core/src/representation/material_tests.rs +63 -0
  133. molgfx-0.4.2/crates/molgfx-core/src/representation/mesh.rs +367 -0
  134. molgfx-0.4.2/crates/molgfx-core/src/representation/mesh_instance.rs +70 -0
  135. molgfx-0.4.2/crates/molgfx-core/src/representation/mesh_tests.rs +176 -0
  136. molgfx-0.4.2/crates/molgfx-core/src/representation/mod.rs +74 -0
  137. molgfx-0.4.2/crates/molgfx-core/src/representation/overlay.rs +187 -0
  138. molgfx-0.4.2/crates/molgfx-core/src/representation/palette.rs +327 -0
  139. molgfx-0.4.2/crates/molgfx-core/src/representation/palette_tests.rs +35 -0
  140. molgfx-0.4.2/crates/molgfx-core/src/representation/quadric.rs +177 -0
  141. molgfx-0.4.2/crates/molgfx-core/src/representation/quadric_tests.rs +40 -0
  142. molgfx-0.4.2/crates/molgfx-core/src/representation/radii.rs +65 -0
  143. molgfx-0.4.2/crates/molgfx-core/src/representation/relation.rs +482 -0
  144. molgfx-0.4.2/crates/molgfx-core/src/representation/relation_tests.rs +76 -0
  145. molgfx-0.4.2/crates/molgfx-core/src/representation/representation.rs +350 -0
  146. molgfx-0.4.2/crates/molgfx-core/src/representation/representation_tests.rs +107 -0
  147. molgfx-0.4.2/crates/molgfx-core/src/representation/scalar.rs +319 -0
  148. molgfx-0.4.2/crates/molgfx-core/src/representation/scalar_tests.rs +96 -0
  149. molgfx-0.4.2/crates/molgfx-core/src/representation/surface_components.rs +163 -0
  150. molgfx-0.4.2/crates/molgfx-core/src/representation/surface_components_tests.rs +36 -0
  151. molgfx-0.4.2/crates/molgfx-core/src/representation/tube_radius.rs +77 -0
  152. molgfx-0.4.2/crates/molgfx-core/src/representation/tube_radius_tests.rs +45 -0
  153. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/arithmetic.rs +263 -0
  154. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/inputs.rs +138 -0
  155. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/literals.rs +80 -0
  156. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/logic.rs +113 -0
  157. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/parameters.rs +62 -0
  158. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/properties.rs +215 -0
  159. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder/ramps.rs +32 -0
  160. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder.rs +56 -0
  161. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/builder_outputs.rs +147 -0
  162. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/compiler.rs +278 -0
  163. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/emit.rs +397 -0
  164. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/emit_tests.rs +198 -0
  165. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/evaluate.rs +420 -0
  166. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/fingerprint.rs +63 -0
  167. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/mod.rs +37 -0
  168. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/numeric.rs +72 -0
  169. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/program.rs +491 -0
  170. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/recipes.rs +86 -0
  171. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/tests.rs +432 -0
  172. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/types.rs +471 -0
  173. molgfx-0.4.2/crates/molgfx-core/src/representation/visual/validation.rs +149 -0
  174. molgfx-0.4.2/crates/molgfx-core/src/representation/visual_descriptor.rs +42 -0
  175. molgfx-0.4.2/crates/molgfx-core/src/representation/volume_style.rs +64 -0
  176. molgfx-0.4.2/crates/molgfx-core/src/representation/volume_types.rs +211 -0
  177. molgfx-0.4.2/crates/molgfx-core/src/scene/asset_tests.rs +89 -0
  178. molgfx-0.4.2/crates/molgfx-core/src/scene/attributes.rs +128 -0
  179. molgfx-0.4.2/crates/molgfx-core/src/scene/attributes_tests.rs +45 -0
  180. molgfx-0.4.2/crates/molgfx-core/src/scene/branch_graph.rs +200 -0
  181. molgfx-0.4.2/crates/molgfx-core/src/scene/branch_graph_tests.rs +65 -0
  182. molgfx-0.4.2/crates/molgfx-core/src/scene/difference.rs +242 -0
  183. molgfx-0.4.2/crates/molgfx-core/src/scene/difference_tests.rs +93 -0
  184. molgfx-0.4.2/crates/molgfx-core/src/scene/domain_visuals.rs +100 -0
  185. molgfx-0.4.2/crates/molgfx-core/src/scene/domain_visuals_tests.rs +101 -0
  186. molgfx-0.4.2/crates/molgfx-core/src/scene/ensembles.rs +54 -0
  187. molgfx-0.4.2/crates/molgfx-core/src/scene/ensembles_tests.rs +34 -0
  188. molgfx-0.4.2/crates/molgfx-core/src/scene/generic_batches.rs +221 -0
  189. molgfx-0.4.2/crates/molgfx-core/src/scene/generic_batches_tests.rs +83 -0
  190. molgfx-0.4.2/crates/molgfx-core/src/scene/generic_timeline.rs +232 -0
  191. molgfx-0.4.2/crates/molgfx-core/src/scene/guides.rs +274 -0
  192. molgfx-0.4.2/crates/molgfx-core/src/scene/identity.rs +57 -0
  193. molgfx-0.4.2/crates/molgfx-core/src/scene/interaction_state.rs +146 -0
  194. molgfx-0.4.2/crates/molgfx-core/src/scene/interactions.rs +91 -0
  195. molgfx-0.4.2/crates/molgfx-core/src/scene/interactions_tests.rs +72 -0
  196. molgfx-0.4.2/crates/molgfx-core/src/scene/labels.rs +231 -0
  197. molgfx-0.4.2/crates/molgfx-core/src/scene/labels_tests.rs +113 -0
  198. molgfx-0.4.2/crates/molgfx-core/src/scene/ligand_pose_batches.rs +132 -0
  199. molgfx-0.4.2/crates/molgfx-core/src/scene/ligand_pose_batches_tests.rs +169 -0
  200. molgfx-0.4.2/crates/molgfx-core/src/scene/mesh_instances.rs +62 -0
  201. molgfx-0.4.2/crates/molgfx-core/src/scene/meshes.rs +68 -0
  202. molgfx-0.4.2/crates/molgfx-core/src/scene/mod.rs +55 -0
  203. molgfx-0.4.2/crates/molgfx-core/src/scene/occupancy.rs +117 -0
  204. molgfx-0.4.2/crates/molgfx-core/src/scene/overlay_instance_tests.rs +86 -0
  205. molgfx-0.4.2/crates/molgfx-core/src/scene/overlays.rs +46 -0
  206. molgfx-0.4.2/crates/molgfx-core/src/scene/presentation.rs +58 -0
  207. molgfx-0.4.2/crates/molgfx-core/src/scene/presentation_tests.rs +29 -0
  208. molgfx-0.4.2/crates/molgfx-core/src/scene/presets.rs +107 -0
  209. molgfx-0.4.2/crates/molgfx-core/src/scene/primitive_tests.rs +229 -0
  210. molgfx-0.4.2/crates/molgfx-core/src/scene/primitives.rs +107 -0
  211. molgfx-0.4.2/crates/molgfx-core/src/scene/properties.rs +168 -0
  212. molgfx-0.4.2/crates/molgfx-core/src/scene/properties_tests.rs +147 -0
  213. molgfx-0.4.2/crates/molgfx-core/src/scene/query.rs +372 -0
  214. molgfx-0.4.2/crates/molgfx-core/src/scene/query_tests.rs +182 -0
  215. molgfx-0.4.2/crates/molgfx-core/src/scene/representation_input.rs +54 -0
  216. molgfx-0.4.2/crates/molgfx-core/src/scene/representation_revision_tests.rs +42 -0
  217. molgfx-0.4.2/crates/molgfx-core/src/scene/representation_state.rs +414 -0
  218. molgfx-0.4.2/crates/molgfx-core/src/scene/rows.rs +190 -0
  219. molgfx-0.4.2/crates/molgfx-core/src/scene/rows_tests.rs +20 -0
  220. molgfx-0.4.2/crates/molgfx-core/src/scene/segmentation.rs +75 -0
  221. molgfx-0.4.2/crates/molgfx-core/src/scene/segmentation_tests.rs +69 -0
  222. molgfx-0.4.2/crates/molgfx-core/src/scene/selection.rs +468 -0
  223. molgfx-0.4.2/crates/molgfx-core/src/scene/selection_lifecycle.rs +62 -0
  224. molgfx-0.4.2/crates/molgfx-core/src/scene/selection_lifecycle_tests.rs +42 -0
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