synkit 1.6.5__py3-none-win_amd64.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 (636) hide show
  1. synkit/CRN/Benchmark/__init__.py +53 -0
  2. synkit/CRN/Benchmark/crosschecks.py +13 -0
  3. synkit/CRN/Benchmark/kegg.py +12 -0
  4. synkit/CRN/Benchmark/networks.py +13 -0
  5. synkit/CRN/Benchmark/scaling.py +13 -0
  6. synkit/CRN/Benchmark/validate.py +13 -0
  7. synkit/CRN/Construct/__init__.py +16 -0
  8. synkit/CRN/Construct/abstract.py +668 -0
  9. synkit/CRN/Construct/arity.py +36 -0
  10. synkit/CRN/Construct/builder.py +619 -0
  11. synkit/CRN/Construct/derivation.py +63 -0
  12. synkit/CRN/Construct/flattener.py +100 -0
  13. synkit/CRN/Construct/keys.py +14 -0
  14. synkit/CRN/Construct/mixtures.py +117 -0
  15. synkit/CRN/Construct/rdkit_worker.py +69 -0
  16. synkit/CRN/Construct/smiles.py +99 -0
  17. synkit/CRN/Construct/state.py +31 -0
  18. synkit/CRN/Construct/strategy.py +75 -0
  19. synkit/CRN/Construct/worker.py +42 -0
  20. synkit/CRN/IO/__init__.py +36 -0
  21. synkit/CRN/IO/sbml.py +925 -0
  22. synkit/CRN/Pathway/__init__.py +72 -0
  23. synkit/CRN/Pathway/_adapter.py +333 -0
  24. synkit/CRN/Pathway/pathfinder.py +500 -0
  25. synkit/CRN/Pathway/reachability.py +796 -0
  26. synkit/CRN/Pathway/realizability.py +1322 -0
  27. synkit/CRN/Petrinet/__init__.py +93 -0
  28. synkit/CRN/Petrinet/analyzer.py +486 -0
  29. synkit/CRN/Petrinet/minimal_semiflows.py +436 -0
  30. synkit/CRN/Petrinet/net.py +1041 -0
  31. synkit/CRN/Petrinet/persistence.py +97 -0
  32. synkit/CRN/Petrinet/semiflows.py +483 -0
  33. synkit/CRN/Petrinet/siphon_search.py +402 -0
  34. synkit/CRN/Petrinet/structure.py +286 -0
  35. synkit/CRN/Props/__init__.py +130 -0
  36. synkit/CRN/Props/_rank.py +29 -0
  37. synkit/CRN/Props/deficiency.py +953 -0
  38. synkit/CRN/Props/dynamics.py +832 -0
  39. synkit/CRN/Props/helper.py +151 -0
  40. synkit/CRN/Props/stoich.py +751 -0
  41. synkit/CRN/Props/thermo.py +584 -0
  42. synkit/CRN/Query/__init__.py +66 -0
  43. synkit/CRN/Query/cache.py +41 -0
  44. synkit/CRN/Query/kegg_api.py +99 -0
  45. synkit/CRN/Query/kegg_extract.py +714 -0
  46. synkit/CRN/Query/kegg_impute.py +707 -0
  47. synkit/CRN/Query/kegg_parse.py +480 -0
  48. synkit/CRN/Query/to_syncrn.py +290 -0
  49. synkit/CRN/README.md +234 -0
  50. synkit/CRN/Structure/__init__.py +12 -0
  51. synkit/CRN/Structure/_graph_io.py +713 -0
  52. synkit/CRN/Structure/_matrices.py +88 -0
  53. synkit/CRN/Structure/_parse.py +544 -0
  54. synkit/CRN/Structure/reaction.py +237 -0
  55. synkit/CRN/Structure/rule.py +55 -0
  56. synkit/CRN/Structure/species.py +46 -0
  57. synkit/CRN/Structure/syncrn.py +929 -0
  58. synkit/CRN/Symmetry/__init__.py +20 -0
  59. synkit/CRN/Symmetry/_common.py +1059 -0
  60. synkit/CRN/Symmetry/_ir.py +940 -0
  61. synkit/CRN/Symmetry/automorphism.py +472 -0
  62. synkit/CRN/Symmetry/canon.py +441 -0
  63. synkit/CRN/Symmetry/isomorphism.py +412 -0
  64. synkit/CRN/Symmetry/symmetry.py +61 -0
  65. synkit/CRN/Symmetry/wl_canon.py +967 -0
  66. synkit/CRN/Visualize/__init__.py +11 -0
  67. synkit/CRN/Visualize/labels.py +113 -0
  68. synkit/CRN/Visualize/layout.py +708 -0
  69. synkit/CRN/Visualize/palette.py +292 -0
  70. synkit/CRN/Visualize/validation.py +122 -0
  71. synkit/CRN/Visualize/vis.py +1152 -0
  72. synkit/CRN/__init__.py +233 -0
  73. synkit/CRN/_build.py +50 -0
  74. synkit/CRN/_native_build.py +175 -0
  75. synkit/CRN/analysis.py +629 -0
  76. synkit/CRN/backend.py +74 -0
  77. synkit/CRN/cpp/CMakeLists.txt +58 -0
  78. synkit/CRN/cpp/algebra.cpp +46 -0
  79. synkit/CRN/cpp/closure.cpp +29 -0
  80. synkit/CRN/cpp/exact.h +55 -0
  81. synkit/CRN/cpp/pathway.cpp +46 -0
  82. synkit/CRN/cpp/semiflows.cpp +209 -0
  83. synkit/CRN/cpp/structural.cpp +240 -0
  84. synkit/CRN/cpp/symmetry.cpp +45 -0
  85. synkit/CRN/cpp/write_manifest.cmake +28 -0
  86. synkit/CRN/kinds.py +137 -0
  87. synkit/CRN/lib/synkit_crn.dll +0 -0
  88. synkit/CRN/lib/synkit_crn.json +33 -0
  89. synkit/CRN/native.py +388 -0
  90. synkit/CRN/native_analysis.py +459 -0
  91. synkit/Chem/Cluster/__init__.py +0 -0
  92. synkit/Chem/Cluster/butina.py +140 -0
  93. synkit/Chem/Fingerprint/__init__.py +0 -0
  94. synkit/Chem/Fingerprint/fp_calculator.py +155 -0
  95. synkit/Chem/Fingerprint/smiles_featurizer.py +258 -0
  96. synkit/Chem/Fingerprint/transformation_fp.py +139 -0
  97. synkit/Chem/Mapper/README.rst +43 -0
  98. synkit/Chem/Mapper/__init__.py +255 -0
  99. synkit/Chem/Mapper/_compat.py +130 -0
  100. synkit/Chem/Mapper/adapters/__init__.py +1 -0
  101. synkit/Chem/Mapper/adapters/prediction.py +126 -0
  102. synkit/Chem/Mapper/adapters/template.py +412 -0
  103. synkit/Chem/Mapper/chem/__init__.py +52 -0
  104. synkit/Chem/Mapper/chem/aam.py +673 -0
  105. synkit/Chem/Mapper/chem/blind.py +160 -0
  106. synkit/Chem/Mapper/chem/its.py +309 -0
  107. synkit/Chem/Mapper/chem/smiles.py +564 -0
  108. synkit/Chem/Mapper/graph/__init__.py +66 -0
  109. synkit/Chem/Mapper/graph/automorphism.py +395 -0
  110. synkit/Chem/Mapper/graph/blockcut.py +98 -0
  111. synkit/Chem/Mapper/graph/labeled_graph.py +104 -0
  112. synkit/Chem/Mapper/graph/refine.py +176 -0
  113. synkit/Chem/Mapper/graph/synkit_adapter.py +110 -0
  114. synkit/Chem/Mapper/io/__init__.py +13 -0
  115. synkit/Chem/Mapper/io/idxmapstr.py +82 -0
  116. synkit/Chem/Mapper/mapper.py +685 -0
  117. synkit/Chem/Mapper/reaction_search.py +554 -0
  118. synkit/Chem/Mapper/reporting/__init__.py +1 -0
  119. synkit/Chem/Mapper/reporting/alternatives.py +451 -0
  120. synkit/Chem/Mapper/reporting/analysis.py +681 -0
  121. synkit/Chem/Mapper/reporting/native_analysis.py +485 -0
  122. synkit/Chem/Mapper/reporting/spectrum.py +642 -0
  123. synkit/Chem/Mapper/solvers/__init__.py +1 -0
  124. synkit/Chem/Mapper/solvers/exact/__init__.py +141 -0
  125. synkit/Chem/Mapper/solvers/exact/assignment/__init__.py +1 -0
  126. synkit/Chem/Mapper/solvers/exact/assignment/assignment_certificate.py +113 -0
  127. synkit/Chem/Mapper/solvers/exact/assignment/assignment_domains.py +162 -0
  128. synkit/Chem/Mapper/solvers/exact/assignment/assignment_verification.py +58 -0
  129. synkit/Chem/Mapper/solvers/exact/assignment/incremental_assignment.py +247 -0
  130. synkit/Chem/Mapper/solvers/exact/certificate.py +128 -0
  131. synkit/Chem/Mapper/solvers/exact/core.py +183 -0
  132. synkit/Chem/Mapper/solvers/exact/distance_search/__init__.py +1 -0
  133. synkit/Chem/Mapper/solvers/exact/distance_search/bounds.py +319 -0
  134. synkit/Chem/Mapper/solvers/exact/distance_search/exhaustive.py +179 -0
  135. synkit/Chem/Mapper/solvers/exact/distance_search/inputs.py +283 -0
  136. synkit/Chem/Mapper/solvers/exact/distance_search/records.py +242 -0
  137. synkit/Chem/Mapper/solvers/exact/distance_search/search.py +1025 -0
  138. synkit/Chem/Mapper/solvers/exact/distance_search/verify.py +378 -0
  139. synkit/Chem/Mapper/solvers/exact/edit_support.py +375 -0
  140. synkit/Chem/Mapper/solvers/exact/hybrid.py +224 -0
  141. synkit/Chem/Mapper/solvers/exact/hydrogen.py +264 -0
  142. synkit/Chem/Mapper/solvers/exact/kernel_solvers/__init__.py +1 -0
  143. synkit/Chem/Mapper/solvers/exact/kernel_solvers/branching.py +499 -0
  144. synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumerate.py +1050 -0
  145. synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumeration_result.py +30 -0
  146. synkit/Chem/Mapper/solvers/exact/kernel_solvers/kernel.py +256 -0
  147. synkit/Chem/Mapper/solvers/exact/kernel_solvers/milp.py +194 -0
  148. synkit/Chem/Mapper/solvers/exact/native/__init__.py +1 -0
  149. synkit/Chem/Mapper/solvers/exact/native/build.py +154 -0
  150. synkit/Chem/Mapper/solvers/exact/native/candidates.py +593 -0
  151. synkit/Chem/Mapper/solvers/exact/native/canonical.py +396 -0
  152. synkit/Chem/Mapper/solvers/exact/native/disk_frontier.py +415 -0
  153. synkit/Chem/Mapper/solvers/exact/native/frontier.py +390 -0
  154. synkit/Chem/Mapper/solvers/exact/native/hydrogen_quotient.py +213 -0
  155. synkit/Chem/Mapper/solvers/exact/native/its.py +528 -0
  156. synkit/Chem/Mapper/solvers/exact/native/native_distance.cpp +2803 -0
  157. synkit/Chem/Mapper/solvers/exact/native/orbit_aggregation.py +328 -0
  158. synkit/Chem/Mapper/solvers/exact/native/parallel.py +205 -0
  159. synkit/Chem/Mapper/solvers/exact/native/pmcd.py +203 -0
  160. synkit/Chem/Mapper/solvers/exact/native/runtime.py +40 -0
  161. synkit/Chem/Mapper/solvers/exact/native/search.py +294 -0
  162. synkit/Chem/Mapper/solvers/exact/native/separator.py +224 -0
  163. synkit/Chem/Mapper/solvers/exact/native_build.py +12 -0
  164. synkit/Chem/Mapper/solvers/exact/pabs/__init__.py +1 -0
  165. synkit/Chem/Mapper/solvers/exact/pabs/cost_lattice.py +43 -0
  166. synkit/Chem/Mapper/solvers/exact/pabs/factor_spectrum.py +110 -0
  167. synkit/Chem/Mapper/solvers/exact/pabs/multi_shell.py +368 -0
  168. synkit/Chem/Mapper/solvers/exact/pabs/propagation.py +679 -0
  169. synkit/Chem/Mapper/solvers/exact/pabs/propagation_bounds.py +436 -0
  170. synkit/Chem/Mapper/solvers/exact/pabs/propagation_limits.py +13 -0
  171. synkit/Chem/Mapper/solvers/exact/pabs/propagation_search.py +856 -0
  172. synkit/Chem/Mapper/solvers/exact/pabs/propagation_symmetry.py +66 -0
  173. synkit/Chem/Mapper/solvers/exact/pabs/residual_typed_bonds.py +136 -0
  174. synkit/Chem/Mapper/solvers/exact/pabs/reward_frontier.py +201 -0
  175. synkit/Chem/Mapper/solvers/exact/pabs/separator_bound.py +258 -0
  176. synkit/Chem/Mapper/solvers/exact/pabs/separator_spectrum.py +308 -0
  177. synkit/Chem/Mapper/solvers/exact/pabs/sparse_reward_bound.py +207 -0
  178. synkit/Chem/Mapper/solvers/exact/pabs/suffix_spectrum.py +299 -0
  179. synkit/Chem/Mapper/solvers/exact/search.py +55 -0
  180. synkit/Chem/Mapper/solvers/exact/seeds/__init__.py +1 -0
  181. synkit/Chem/Mapper/solvers/exact/seeds/seed.py +104 -0
  182. synkit/Chem/Mapper/solvers/exact/seeds/seed_fragments.py +148 -0
  183. synkit/Chem/Mapper/solvers/exact/seeds/seed_relaxation.py +181 -0
  184. synkit/Chem/Mapper/solvers/exact/symmetry.py +223 -0
  185. synkit/Chem/Mapper/solvers/native/__init__.py +4 -0
  186. synkit/Chem/Mapper/solvers/native/assignment.py +99 -0
  187. synkit/Chem/Mapper/solvers/native/astar.py +22 -0
  188. synkit/Chem/Mapper/solvers/native/build.py +385 -0
  189. synkit/Chem/Mapper/solvers/native/classification.py +641 -0
  190. synkit/Chem/Mapper/solvers/native/core.py +378 -0
  191. synkit/Chem/Mapper/solvers/native/cpp/CMakeLists.txt +120 -0
  192. synkit/Chem/Mapper/solvers/native/cpp/examples/map_reaction.cpp +29 -0
  193. synkit/Chem/Mapper/solvers/native/cpp/examples/slap_graph.cpp +63 -0
  194. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/assignment/assignment.h +18 -0
  195. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/astar.h +18 -0
  196. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/bound.h +33 -0
  197. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/pmcd_witness.h +16 -0
  198. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/runtime.h +130 -0
  199. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/hydrogen/hydrogen.h +73 -0
  200. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mapper.h +175 -0
  201. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mces/mces.h +9 -0
  202. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/pabs/seed.h +34 -0
  203. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/reaction/reaction.h +30 -0
  204. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/sepdp/sepdp.h +21 -0
  205. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/slap.h +72 -0
  206. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/solvers/solvers.h +16 -0
  207. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/classification.h +140 -0
  208. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/cpabs.h +33 -0
  209. synkit/Chem/Mapper/solvers/native/cpp/src/assignment/abb.cpp +302 -0
  210. synkit/Chem/Mapper/solvers/native/cpp/src/astar/CMakeLists.txt +12 -0
  211. synkit/Chem/Mapper/solvers/native/cpp/src/astar/README.md +47 -0
  212. synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar.cpp +228 -0
  213. synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar_graph.cpp +37 -0
  214. synkit/Chem/Mapper/solvers/native/cpp/src/astar/bound.cpp +212 -0
  215. synkit/Chem/Mapper/solvers/native/cpp/src/core/dispatch.cpp +272 -0
  216. synkit/Chem/Mapper/solvers/native/cpp/src/core/pmcd_witness.cpp +36 -0
  217. synkit/Chem/Mapper/solvers/native/cpp/src/hydrogen/hydrogen.cpp +380 -0
  218. synkit/Chem/Mapper/solvers/native/cpp/src/mces/README.md +57 -0
  219. synkit/Chem/Mapper/solvers/native/cpp/src/mces/mces.cpp +287 -0
  220. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/bridge.cpp +334 -0
  221. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/chemical_floor.inc +181 -0
  222. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/endpoint_symmetry.inc +104 -0
  223. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/exact_helpers.h +20 -0
  224. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_assignment_certificate.h +165 -0
  225. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_certificate.h +125 -0
  226. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_model.h +365 -0
  227. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_provider.inc +319 -0
  228. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_rounding.inc +170 -0
  229. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_test_hooks.h +342 -0
  230. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/objective_reduction.inc +137 -0
  231. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/overlap_dual.inc +351 -0
  232. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/profile_seed.inc +214 -0
  233. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/seed_heuristics.inc +640 -0
  234. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_embedding.cpp +430 -0
  235. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_root_lp.h +176 -0
  236. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/test_hooks.inc +262 -0
  237. synkit/Chem/Mapper/solvers/native/cpp/src/reaction/reaction.cpp +611 -0
  238. synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/README.md +61 -0
  239. synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/sepdp.cpp +253 -0
  240. synkit/Chem/Mapper/solvers/native/cpp/src/slap.cpp +810 -0
  241. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/formulation.h +138 -0
  242. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/maxsat.cpp +526 -0
  243. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/ortools.cpp +475 -0
  244. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/seed.h +80 -0
  245. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/weighted_cnf.h +256 -0
  246. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/README.md +43 -0
  247. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/dfs.cpp +123 -0
  248. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/edit_support.cpp +224 -0
  249. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification.cpp +553 -0
  250. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_pipeline.cpp +124 -0
  251. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_stream.h +13 -0
  252. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/cpabs.cpp +455 -0
  253. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/edge_deck.cpp +743 -0
  254. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
  255. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/LICENSE-2.0.txt +202 -0
  256. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naugraph.c +732 -0
  257. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.c +94 -0
  258. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.h +49 -0
  259. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.c +1771 -0
  260. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.h +133 -0
  261. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nautil.c +750 -0
  262. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naututil.h +355 -0
  263. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.c +1256 -0
  264. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.h +1544 -0
  265. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.c +1131 -0
  266. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.h +70 -0
  267. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/sorttemplates.c +580 -0
  268. synkit/Chem/Mapper/solvers/native/hydrogen.py +711 -0
  269. synkit/Chem/Mapper/solvers/native/implicit.py +506 -0
  270. synkit/Chem/Mapper/solvers/native/implicit_certificate.py +187 -0
  271. synkit/Chem/Mapper/solvers/native/implicit_preparation.py +309 -0
  272. synkit/Chem/Mapper/solvers/native/lib/synkit_mapper.dll +0 -0
  273. synkit/Chem/Mapper/solvers/native/mces.py +16 -0
  274. synkit/Chem/Mapper/solvers/native/reaction.py +179 -0
  275. synkit/Chem/Mapper/solvers/native/reaction_build.py +277 -0
  276. synkit/Chem/Mapper/solvers/native/reaction_text.py +26 -0
  277. synkit/Chem/Mapper/solvers/native/runtime.py +242 -0
  278. synkit/Chem/Mapper/solvers/native/sepdp.py +47 -0
  279. synkit/Chem/Mapper/solvers/native/slap.py +266 -0
  280. synkit/Chem/Mapper/solvers/native/solvers.py +67 -0
  281. synkit/Chem/Mapper/solvers/native/stereo.py +86 -0
  282. synkit/Chem/Mapper/solvers/native/supporting.py +34 -0
  283. synkit/Chem/Mapper/solvers/native/symmetry.py +91 -0
  284. synkit/Chem/Mapper/solvers/slap/__init__.py +29 -0
  285. synkit/Chem/Mapper/solvers/slap/lap.py +174 -0
  286. synkit/Chem/Mapper/solvers/slap/sequential.py +696 -0
  287. synkit/Chem/Mapper/validation/__init__.py +1 -0
  288. synkit/Chem/Mapper/validation/aam_validator.py +442 -0
  289. synkit/Chem/Mapper/validation/annotations.py +274 -0
  290. synkit/Chem/Mapper/validation/bonds.py +124 -0
  291. synkit/Chem/Mapper/validation/cohorts.py +72 -0
  292. synkit/Chem/Mapper/validation/identifiability.py +150 -0
  293. synkit/Chem/Mapper/validation/numerical_scope.py +36 -0
  294. synkit/Chem/Mapper/validation/orbits.py +137 -0
  295. synkit/Chem/Molecule/__init__.py +0 -0
  296. synkit/Chem/Molecule/_chirality_loci.py +165 -0
  297. synkit/Chem/Molecule/_chirality_types.py +231 -0
  298. synkit/Chem/Molecule/_helical_loci.py +167 -0
  299. synkit/Chem/Molecule/_stereo_axis_evidence.py +202 -0
  300. synkit/Chem/Molecule/_stereo_element_detection.py +193 -0
  301. synkit/Chem/Molecule/_stereo_orientation_constraints.py +511 -0
  302. synkit/Chem/Molecule/_tetrahedral_carriers.py +63 -0
  303. synkit/Chem/Molecule/atom_features.py +379 -0
  304. synkit/Chem/Molecule/chirality.py +1041 -0
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@@ -0,0 +1,1131 @@
1
+ /* schreier.c - procedures for manipulating a permutation group using
2
+ * the random schreier algorithm. There is a separate file schreier.txt
3
+ * which describes the usage.
4
+ *
5
+ * Written for nauty and traces, Brendan McKay 2010-2013.
6
+ */
7
+
8
+ #include "schreier.h"
9
+
10
+ TLS_ATTR long long multcount = 0;
11
+ TLS_ATTR long long filtercount = 0;
12
+
13
+ static permnode id_permnode;
14
+ /* represents identity, no actual content, doesn't need TLS_ATTR */
15
+ #define ID_PERMNODE (&id_permnode)
16
+
17
+ #if !MAXN
18
+ DYNALLSTAT(int,workperm,workperm_sz);
19
+ DYNALLSTAT(int,workperm2,workperm2_sz);
20
+ DYNALLSTAT(int,workpermA,workpermA_sz);
21
+ DYNALLSTAT(int,workpermB,workpermB_sz);
22
+ DYNALLSTAT(set,workset,workset_sz);
23
+ DYNALLSTAT(set,workset2,workset2_sz);
24
+ #else
25
+ static TLS_ATTR int workperm[MAXN];
26
+ static TLS_ATTR int workperm2[MAXN];
27
+ static TLS_ATTR int workpermA[MAXN];
28
+ static TLS_ATTR int workpermB[MAXN];
29
+ static TLS_ATTR set workset[MAXM];
30
+ static TLS_ATTR set workset2[MAXM];
31
+ #endif
32
+
33
+ static TLS_ATTR schreier *schreier_freelist = NULL;
34
+ /* Freelist of scheier structures connected by next field.
35
+ * vec, pwr and orbits fields are assumed allocated. */
36
+ static TLS_ATTR permnode *permnode_freelist = NULL;
37
+ /* Freelist of permnode structures connected by next field.
38
+ * p[] is assumed extended. */
39
+
40
+ static TLS_ATTR int schreierfails = SCHREIERFAILS;
41
+
42
+ #define TMP
43
+
44
+ static boolean filterschreier(schreier*,int*,permnode**,boolean,int,int);
45
+ #define PNCODE(x) ((int)(((size_t)(x)>>3)&0xFFFUL))
46
+
47
+ /* #define TESTP(id,p,n) testispermutation(id,p,n) */
48
+ #define TESTP(id,p,n)
49
+
50
+ /************************************************************************/
51
+
52
+ #if 0
53
+ static void
54
+ testispermutation(int id, int *p, int n)
55
+ /* For debugging purposes, crash with a message if p[0..n-1] is
56
+ not a permutation. */
57
+ {
58
+ int i,m;
59
+ DYNALLSTAT(set,seen,seen_sz);
60
+
61
+ for (i = 0; i < n; ++i)
62
+ if (p[i] < 0 || p[i] > n) break;
63
+
64
+ if (i < n)
65
+ {
66
+ fprintf(stderr,">E Bad permutation (id=%d): n=%d p[%d]=%d\n",
67
+ id,n,i,p[i]);
68
+ exit(1);
69
+ }
70
+
71
+ m = SETWORDSNEEDED(n);
72
+ DYNALLOC1(set,seen,seen_sz,m,"malloc seen");
73
+ EMPTYSET(seen,m);
74
+
75
+ for (i = 0; i < n; ++i)
76
+ {
77
+ if (ISELEMENT(seen,p[i]))
78
+ {
79
+ fprintf(stderr,
80
+ ">E Bad permutation (id=%d): n=%d p[%d]=%d is a repeat\n",
81
+ id,n,i,p[i]);
82
+ exit(1);
83
+ }
84
+ ADDELEMENT(seen,p[i]);
85
+ }
86
+ }
87
+ #endif
88
+
89
+ /************************************************************************/
90
+
91
+ int
92
+ schreier_fails(int nfails)
93
+ /* Set the number of consecutive failures for filtering;
94
+ * A value of <= 0 defaults to SCHREIERFAILS.
95
+ * The function value is the previous setting. */
96
+ {
97
+ int prev;
98
+
99
+ prev = schreierfails;
100
+
101
+ if (nfails <= 0) schreierfails = SCHREIERFAILS;
102
+ else schreierfails = nfails;
103
+
104
+ return prev;
105
+ }
106
+
107
+ /************************************************************************/
108
+
109
+ static void
110
+ clearfreelists(void)
111
+ /* Clear the schreier and permnode freelists */
112
+ {
113
+ schreier *sh,*nextsh;
114
+ permnode *p,*nextp;
115
+
116
+ nextsh = schreier_freelist;
117
+ while (nextsh)
118
+ {
119
+ sh = nextsh;
120
+ nextsh = sh->next;
121
+ free(sh->vec);
122
+ free(sh->pwr);
123
+ free(sh->orbits);
124
+ free(sh);
125
+ }
126
+ schreier_freelist = NULL;
127
+
128
+ nextp = permnode_freelist;
129
+ while (nextp)
130
+ {
131
+ p = nextp;
132
+ nextp = p->next;
133
+ free(p);
134
+ }
135
+ permnode_freelist = NULL;
136
+ }
137
+
138
+ /************************************************************************/
139
+
140
+ static permnode
141
+ *newpermnode(int n)
142
+ /* Allocate a new permode structure, with initialized next/prev fields */
143
+ {
144
+ permnode *p;
145
+
146
+ while (permnode_freelist)
147
+ {
148
+ p = permnode_freelist;
149
+ permnode_freelist = p->next;
150
+ if (p->nalloc >= n && p->nalloc <= n+100)
151
+ {
152
+ p->next = p->prev = NULL;
153
+ p->mark = 0;
154
+ return p;
155
+ }
156
+ else
157
+ free(p);
158
+ }
159
+
160
+ #if FLEX_ARRAY_OK
161
+ p = (permnode*) malloc(sizeof(permnode)+n*sizeof(int));
162
+ #else
163
+ p = (permnode*) malloc(sizeof(permnode)+(n-2)*sizeof(int));
164
+ #endif
165
+
166
+ if (p == NULL)
167
+ {
168
+ fprintf(ERRFILE,">E malloc failed in newpermnode()\n");
169
+ exit(1);
170
+ }
171
+
172
+ p->next = p->prev = NULL;
173
+ p->nalloc = n;
174
+
175
+ return p;
176
+ }
177
+
178
+ /************************************************************************/
179
+
180
+ static schreier
181
+ *newschreier(int n)
182
+ /* Allocate a new schreier structure, with initialised next field */
183
+ {
184
+ schreier *sh;
185
+
186
+ while (schreier_freelist)
187
+ {
188
+ sh = schreier_freelist;
189
+ schreier_freelist = sh->next;
190
+ if (sh->nalloc >= n && sh->nalloc <= n+100)
191
+ {
192
+ sh->next = NULL;
193
+ return sh;
194
+ }
195
+ else
196
+ {
197
+ free(sh->vec);
198
+ free(sh->pwr);
199
+ free(sh->orbits);
200
+ free(sh);
201
+ }
202
+ }
203
+
204
+ sh = (schreier*) malloc(sizeof(schreier));
205
+
206
+ if (sh == NULL)
207
+ {
208
+ fprintf(ERRFILE,">E malloc failed in newschreier()\n");
209
+ exit(1);
210
+ }
211
+
212
+ sh->vec = (permnode**) malloc(sizeof(permnode*)*n);
213
+ sh->pwr = (int*) malloc(sizeof(int)*n);
214
+ sh->orbits = (int*) malloc(sizeof(int)*n);
215
+
216
+ if (sh->vec == NULL || sh->pwr == NULL || sh->orbits == NULL)
217
+ {
218
+ fprintf(ERRFILE,">E malloc failed in newschreier()\n");
219
+ exit(1);
220
+ }
221
+
222
+ sh->next = NULL;
223
+ sh->nalloc = n;
224
+
225
+ return sh;
226
+ }
227
+
228
+ /************************************************************************/
229
+
230
+ void
231
+ freeschreier(schreier **gp, permnode **gens)
232
+ /* Free schreier structure and permutation ring. Assume this is everything. */
233
+ /* Use NULL for arguments which don't need freeing. */
234
+ {
235
+ schreier *sh,*nextsh;
236
+ permnode *p,*nextp;
237
+
238
+ if (gp && *gp)
239
+ {
240
+ nextsh = *gp;
241
+ while (nextsh)
242
+ {
243
+ sh = nextsh;
244
+ nextsh = sh->next;
245
+ sh->next = schreier_freelist;
246
+ schreier_freelist = sh;
247
+ }
248
+ *gp = NULL;
249
+ }
250
+
251
+ if (gens && *gens)
252
+ {
253
+ p = *gens;
254
+ do
255
+ {
256
+ nextp = p->next;
257
+ p->next = permnode_freelist;
258
+ permnode_freelist = p;
259
+ p = nextp;
260
+ } while (p != *gens);
261
+ *gens = NULL;
262
+ }
263
+ }
264
+
265
+ /************************************************************************/
266
+
267
+ permnode*
268
+ findpermutation(permnode *pn, int *p, int n)
269
+ /* Return a pointer to permutation p in the circular list,
270
+ * or NULL if it isn't present. */
271
+ {
272
+ permnode *rn;
273
+ int i;
274
+
275
+ if (!pn) return NULL;
276
+
277
+ rn = pn;
278
+ do
279
+ {
280
+ for (i = 0; i < n; ++i)
281
+ if (rn->p[i] != p[i]) break;
282
+ if (i == n) return rn;
283
+ rn = rn->next;
284
+ } while (rn != pn);
285
+
286
+ return NULL;
287
+ }
288
+
289
+ /************************************************************************/
290
+
291
+ void
292
+ addpermutation(permnode **ring, int *p, int n)
293
+ /* Add new permutation to circular list, marked.
294
+ * and return pointer to it in *ring. */
295
+ {
296
+ permnode *pn,*rn;
297
+
298
+ pn = newpermnode(n);
299
+ rn = *ring;
300
+
301
+ memcpy(pn->p,p,n*sizeof(int));
302
+
303
+ if (!rn)
304
+ pn->next = pn->prev = pn;
305
+ else
306
+ {
307
+ pn->next = rn->next;
308
+ pn->prev = rn;
309
+ rn->next = pn->next->prev = pn;
310
+ }
311
+
312
+ pn->refcount = 0;
313
+ pn->mark = 1;
314
+ *ring = pn;
315
+ }
316
+
317
+ /************************************************************************/
318
+
319
+ static void
320
+ addpermutationunmarked(permnode **ring, int *p, int n)
321
+ /* Add new permutation to circular list, not marked.
322
+ * and return pointer to it in *ring. */
323
+ {
324
+ TESTP(3,p,n);
325
+ addpermutation(ring,p,n);
326
+ (*ring)->mark = 0;
327
+ }
328
+
329
+ /************************************************************************/
330
+
331
+ boolean
332
+ addgenerator(schreier **gp, permnode **ring, int *p, int n)
333
+ /* Add new permutation to group, unless it is discovered to be
334
+ * already in the group. It is is possible to be in the group
335
+ * and yet this fact is not discovered.
336
+ * Return TRUE if the generator (or an equivalent) is added or the
337
+ * group knowledge with the current partial base is improved. */
338
+ {
339
+ TESTP(2,p,n);
340
+ return filterschreier(*gp,p,ring,FALSE,-1,n);
341
+ }
342
+
343
+ /************************************************************************/
344
+
345
+ boolean
346
+ condaddgenerator(schreier **gp, permnode **ring, int *p, int n)
347
+ /* Add new permutation to group, unless it is discovered to be
348
+ * already in the group. It is is possible to be in the group
349
+ * and yet this fact is not discovered, but this version will
350
+ * always notice if this permutation precisely is present.
351
+ * Return TRUE if the generator (or an equivalent) is added or the
352
+ * group knowledge with the current partial base is improved. */
353
+ {
354
+ TESTP(4,p,n);
355
+ if (findpermutation(*ring,p,n))
356
+ return FALSE;
357
+ else
358
+ return filterschreier(*gp,p,ring,FALSE,-1,n);
359
+ }
360
+
361
+ /************************************************************************/
362
+
363
+ static void
364
+ delpermnode(permnode **ring)
365
+ /* Delete permnode at head of circular list, making the next node head. */
366
+ {
367
+ permnode *newring;
368
+
369
+ if (!*ring) return;
370
+
371
+ if ((*ring)->next == *ring)
372
+ newring = NULL;
373
+ else
374
+ {
375
+ newring = (*ring)->next;
376
+ newring->prev = (*ring)->prev;
377
+ (*ring)->prev->next = newring;
378
+ }
379
+
380
+ (*ring)->next = permnode_freelist;
381
+ permnode_freelist = *ring;
382
+
383
+ *ring = newring;
384
+ }
385
+
386
+ /************************************************************************/
387
+
388
+ void
389
+ deleteunmarked(permnode **ring)
390
+ /* Delete all permutations in the ring that are not marked */
391
+ {
392
+ permnode *pn,*firstmarked;
393
+
394
+ pn = *ring;
395
+ firstmarked = NULL;
396
+
397
+ while (pn != NULL && pn != firstmarked)
398
+ {
399
+ if (pn->mark)
400
+ {
401
+ if (!firstmarked) firstmarked = pn;
402
+ pn = pn->next;
403
+ }
404
+ else
405
+ delpermnode(&pn);
406
+ }
407
+
408
+ *ring = pn;
409
+ }
410
+
411
+ /************************************************************************/
412
+
413
+ static void
414
+ clearvector(permnode **vec, permnode **ring, int n)
415
+ /* clear vec[0..n-1], freeing permnodes that have no other references
416
+ * and are not marked */
417
+ {
418
+ int i;
419
+
420
+ for (i = 0; i < n; ++i)
421
+ if (vec[i])
422
+ {
423
+ if (vec[i] != ID_PERMNODE)
424
+ {
425
+ --(vec[i]->refcount);
426
+ if (vec[i]->refcount == 0 && !vec[i]->mark)
427
+ {
428
+ *ring = vec[i];
429
+ delpermnode(ring);
430
+ }
431
+ }
432
+ vec[i] = NULL;
433
+ }
434
+ }
435
+
436
+ /************************************************************************/
437
+
438
+ static void
439
+ initschreier(schreier *sh, int n)
440
+ /* Initialise schreier structure to trivial orbits and empty vector */
441
+ {
442
+ int i;
443
+
444
+ sh->fixed = -1;
445
+ for (i = 0; i < n; ++i)
446
+ {
447
+ sh->vec[i] = NULL;
448
+ sh->orbits[i] = i;
449
+ }
450
+ }
451
+
452
+ /************************************************************************/
453
+
454
+ void
455
+ newgroup(schreier **sh, permnode **ring, int n)
456
+ /* Make the trivial group, allow for ring to be set elsewhere */
457
+ {
458
+ *sh = newschreier(n);
459
+ initschreier(*sh,n);
460
+ if (ring) *ring = NULL;
461
+ }
462
+
463
+ /************************************************************************/
464
+
465
+ static void
466
+ applyperm(int *wp, int *p, int k, int n)
467
+ /* Apply the permutation p, k times to each element of wp */
468
+ {
469
+ int i,j,cyclen,kk,m;
470
+
471
+ TESTP(1,p,n);
472
+
473
+ if (k <= 5)
474
+ {
475
+ if (k == 0)
476
+ return;
477
+ else if (k == 1)
478
+ for (i = 0; i < n; ++i) wp[i] = p[wp[i]];
479
+ else if (k == 2)
480
+ for (i = 0; i < n; ++i) wp[i] = p[p[wp[i]]];
481
+ else if (k == 3)
482
+ for (i = 0; i < n; ++i) wp[i] = p[p[p[wp[i]]]];
483
+ else if (k == 4)
484
+ for (i = 0; i < n; ++i) wp[i] = p[p[p[p[wp[i]]]]];
485
+ else if (k == 5)
486
+ for (i = 0; i < n; ++i) wp[i] = p[p[p[p[p[wp[i]]]]]];
487
+ }
488
+ else if (k <= 19)
489
+ {
490
+ #if !MAXN
491
+ DYNALLOC1(int,workpermA,workpermA_sz,n,"applyperm");
492
+ #endif
493
+ for (i = 0; i < n; ++i) workpermA[i] = p[p[p[i]]];
494
+ for (; k >= 6; k -= 6)
495
+ for (i = 0; i < n; ++i) wp[i] = workpermA[workpermA[wp[i]]];
496
+ if (k == 1)
497
+ for (i = 0; i < n; ++i) wp[i] = p[wp[i]];
498
+ else if (k == 2)
499
+ for (i = 0; i < n; ++i) wp[i] = p[p[wp[i]]];
500
+ else if (k == 3)
501
+ for (i = 0; i < n; ++i) wp[i] = workpermA[wp[i]];
502
+ else if (k == 4)
503
+ for (i = 0; i < n; ++i) wp[i] = p[workpermA[wp[i]]];
504
+ else if (k == 5)
505
+ for (i = 0; i < n; ++i) wp[i] = p[p[workpermA[wp[i]]]];
506
+ }
507
+ else
508
+ {
509
+ m = SETWORDSNEEDED(n);
510
+ #if !MAXN
511
+ DYNALLOC1(int,workpermA,workpermA_sz,n,"applyperm");
512
+ DYNALLOC1(int,workpermB,workpermB_sz,n,"applyperm");
513
+ DYNALLOC1(set,workset2,workset2_sz,m,"applyperm");
514
+ #endif
515
+
516
+ EMPTYSET(workset2,m);
517
+
518
+ /* We will construct p^k in workpermB one cycle at a time. */
519
+
520
+ for (i = 0; i < n; ++i)
521
+ {
522
+ if (ISELEMENT(workset2,i)) continue;
523
+ if (p[i] == i)
524
+ workpermB[i] = i;
525
+ else
526
+ {
527
+ cyclen = 1;
528
+ workpermA[0] = i;
529
+ for (j = p[i]; j != i; j = p[j])
530
+ {
531
+ workpermA[cyclen++] = j;
532
+ ADDELEMENT(workset2,j);
533
+ }
534
+ kk = k % cyclen;
535
+ for (j = 0; j < cyclen; ++j)
536
+ {
537
+ workpermB[workpermA[j]] = workpermA[kk];
538
+ if (++kk == cyclen) kk = 0;
539
+ }
540
+ }
541
+ }
542
+ for (i = 0; i < n; ++i) wp[i] = workpermB[wp[i]];
543
+ }
544
+ }
545
+
546
+ /************************************************************************/
547
+
548
+ static boolean
549
+ filterschreier(schreier *gp, int *p, permnode **ring,
550
+ boolean ingroup, int maxlevel, int n)
551
+ /* Filter permutation p up to level maxlevel of gp.
552
+ * Use ingroup=TRUE if p is known to be in the group, otherwise
553
+ * at least one equivalent generator is added unless it is proved
554
+ * (nondeterministically) that it is in the group already.
555
+ * maxlevel < 0 means no limit, maxlevel=0 means top level only, etc.
556
+ * Return TRUE iff some change is made. */
557
+ {
558
+ int i,j,j1,j2,lev;
559
+ int ipwr;
560
+ schreier *sh;
561
+ int *orbits,*pwr;
562
+ permnode **vec,*curr;
563
+ boolean changed,lchanged,ident;
564
+ #if !MAXN
565
+ DYNALLOC1(int,workperm,workperm_sz,n,"filterschreier");
566
+ #endif
567
+
568
+ ++filtercount;
569
+
570
+ memcpy(workperm,p,n*sizeof(int));
571
+ ident = FALSE;
572
+
573
+ if (*ring && p == (*ring)->p)
574
+ {
575
+ ingroup = TRUE;
576
+ curr = *ring;
577
+ }
578
+ else
579
+ curr = NULL;
580
+
581
+ /* curr is the location of workperm in ring, if anywhere */
582
+
583
+ sh = gp;
584
+ changed = FALSE;
585
+ if (maxlevel < 0) maxlevel = n+1;
586
+
587
+ for (lev = 0; lev <= maxlevel; ++lev)
588
+ {
589
+ for (i = 0; i < n; ++i) if (workperm[i] != i) break;
590
+ ident = (i == n);
591
+ if (ident) break;
592
+
593
+ lchanged = FALSE;
594
+ orbits = sh->orbits;
595
+ vec = sh->vec;
596
+ pwr = sh->pwr;
597
+ for (i = 0; i < n; ++i)
598
+ {
599
+ j1 = orbits[i];
600
+ while (orbits[j1] != j1) j1 = orbits[j1];
601
+ j2 = orbits[workperm[i]];
602
+ while (orbits[j2] != j2) j2 = orbits[j2];
603
+
604
+ if (j1 != j2)
605
+ {
606
+ lchanged = TRUE;
607
+ if (j1 < j2) orbits[j2] = j1;
608
+ else orbits[j1] = j2;
609
+ }
610
+ }
611
+ if (lchanged)
612
+ for (i = 0; i < n; ++i) orbits[i] = orbits[orbits[i]];
613
+
614
+ if (lchanged) changed = TRUE;
615
+
616
+ if (sh->fixed >= 0)
617
+ {
618
+ for (i = 0; i < n; ++i)
619
+ if (vec[i] && !vec[workperm[i]])
620
+ {
621
+ changed = TRUE;
622
+ ipwr = 0;
623
+ for (j = workperm[i]; !vec[j] ; j = workperm[j]) ++ipwr;
624
+
625
+ for (j = workperm[i]; !vec[j] ; j = workperm[j])
626
+ {
627
+ if (!curr)
628
+ {
629
+ if (!ingroup) addpermutation(ring,workperm,n);
630
+ else addpermutationunmarked(ring,workperm,n);
631
+ ingroup = TRUE;
632
+ curr = *ring;
633
+ }
634
+ vec[j] = curr;
635
+ pwr[j] = ipwr--;
636
+ ++curr->refcount;
637
+ }
638
+ }
639
+
640
+ j = workperm[sh->fixed];
641
+
642
+ while (j != sh->fixed)
643
+ {
644
+ applyperm(workperm,vec[j]->p,pwr[j],n);
645
+ ++multcount;
646
+ curr = NULL;
647
+ j = workperm[sh->fixed];
648
+ }
649
+ sh = sh->next;
650
+ }
651
+ else
652
+ break;
653
+ }
654
+
655
+ if (!ident && !ingroup)
656
+ {
657
+ changed = TRUE;
658
+ addpermutation(ring,p,n);
659
+ }
660
+
661
+ return changed;
662
+ }
663
+
664
+ /************************************************************************/
665
+
666
+ boolean
667
+ expandschreier(schreier *gp, permnode **ring, int n)
668
+ /* filter random elements until schreierfails failures.
669
+ * Return true if it ever expanded. */
670
+ {
671
+ int i,j,nfails,wordlen,skips;
672
+ boolean changed;
673
+ permnode *pn;
674
+ #if !MAXN
675
+ DYNALLOC1(int,workperm2,workperm2_sz,n,"expandschreier");
676
+ #endif
677
+
678
+ pn = *ring;
679
+ if (pn == NULL) return FALSE;
680
+
681
+ nfails = 0;
682
+ changed = FALSE;
683
+
684
+ for (skips = KRAN(17); --skips >= 0; ) pn = pn->next;
685
+
686
+ memcpy(workperm2,pn->p,n*sizeof(int));
687
+
688
+ while (nfails < schreierfails)
689
+ {
690
+ wordlen = 1 + KRAN(3);
691
+ for (j = 0; j < wordlen; ++j)
692
+ {
693
+ for (skips = KRAN(17); --skips >= 0; ) pn = pn->next;
694
+ for (i = 0; i < n; ++i) workperm2[i] = pn->p[workperm2[i]];
695
+ }
696
+ if (filterschreier(gp,workperm2,ring,TRUE,-1,n))
697
+ {
698
+ changed = TRUE;
699
+ nfails = 0;
700
+ }
701
+ else
702
+ ++nfails;
703
+ }
704
+
705
+ return changed;
706
+ }
707
+
708
+ /************************************************************************/
709
+
710
+ int*
711
+ getorbits(int *fix, int nfix, schreier *gp, permnode **ring, int n)
712
+ /* Get a pointer to the orbits for this partial base. The pointer
713
+ * remains valid until pruneset(), getorbits(), getorbitsmin()
714
+ * or grouporder() is called with an incompatible base (neither a
715
+ * prefix nor an extension). The contents of the array pointed to
716
+ * MUST NOT BE MODIFIED by the calling program.
717
+ */
718
+ {
719
+ int k;
720
+ schreier *sh,*sha;
721
+
722
+ sh = gp;
723
+ for (k = 0; k < nfix; ++k)
724
+ {
725
+ if (sh->fixed != fix[k]) break;
726
+ sh = sh->next;
727
+ }
728
+
729
+ if (k == nfix) return sh->orbits;
730
+
731
+ sh->fixed = fix[k];
732
+ clearvector(sh->vec,ring,n);
733
+ sh->vec[fix[k]] = ID_PERMNODE;
734
+
735
+ for (sha = sh->next; sha ; sha = sha->next) clearvector(sha->vec,ring,n);
736
+
737
+ for (++k; k <= nfix; ++k)
738
+ {
739
+ if (!sh->next) sh->next = newschreier(n);
740
+ sh = sh->next;
741
+ initschreier(sh,n);
742
+ if (k < nfix)
743
+ {
744
+ sh->fixed = fix[k];
745
+ sh->vec[fix[k]] = ID_PERMNODE;
746
+ }
747
+ else
748
+ sh->fixed = -1;
749
+ }
750
+
751
+ if (*ring) expandschreier(gp,ring,n);
752
+ return sh->orbits;
753
+ }
754
+
755
+ /************************************************************************/
756
+
757
+ int
758
+ getorbitsmin(int *fix, int nfix, schreier *gp, permnode **ring,
759
+ int **orbits, int *cell, int ncell, int n, boolean changed)
760
+ /* If the basis elements fix[0..nfix-1] are minimal in their orbits,
761
+ * as far as we know, return value nfix and set *orbits to point
762
+ * to orbits fixing fix[0..nfix-1]. If fix[i] is seen to be not
763
+ * minimal for some i <= nfix-1, return i and set *orbits to point
764
+ * to orbits fixing fix[0..i-1]. If the partial base is already
765
+ * known, or fix[0..nfix-1] can already be seen to be non-minimal,
766
+ * do this work without more filtering. This shortcut is turned
767
+ * off if changed==TRUE. Otherwise, filter until schreierfails
768
+ * failures.
769
+ * The pointer returned remains valid until pruneset(), getorbits(),
770
+ * getorbitsmin() or grouporder() is called with an incompatible base
771
+ * (neither a prefix nor an extension). The contents of the array
772
+ * pointed to MUST NOT BE MODIFIED by the calling program.
773
+ * If cell != NULL, return early if possible when cell[0..ncell-1]
774
+ * are all in the same orbit fixing fix[0..nfix-1]. Otherwise
775
+ * cell,ncell play no part in the computation.
776
+ */
777
+ {
778
+ schreier *sh,*sha;
779
+ int *fixorbs;
780
+ int i,j,k,icell=0,nfails,wordlen,skips;
781
+ permnode *pn;
782
+ #if !MAXN
783
+ DYNALLOC1(int,workperm2,workperm2_sz,n,"expandschreier");
784
+ #endif
785
+
786
+ sh = gp;
787
+ k = 0;
788
+ if (!changed)
789
+ for (k = 0; k < nfix; ++k)
790
+ {
791
+ if (sh->orbits[fix[k]] != fix[k])
792
+ {
793
+ *orbits = sh->orbits;
794
+ return k;
795
+ }
796
+ if (sh->fixed != fix[k]) break;
797
+ sh = sh->next;
798
+ }
799
+
800
+ if (k == nfix)
801
+ {
802
+ *orbits = sh->orbits;
803
+ return nfix;
804
+ }
805
+
806
+ sh->fixed = fix[k];
807
+ clearvector(sh->vec,ring,n);
808
+ sh->vec[fix[k]] = ID_PERMNODE;
809
+
810
+ for (sha = sh->next; sha ; sha = sha->next) clearvector(sha->vec,ring,n);
811
+
812
+ for (++k; k <= nfix; ++k)
813
+ {
814
+ if (!sh->next) sh->next = newschreier(n);
815
+ sh = sh->next;
816
+ initschreier(sh,n);
817
+ if (k < nfix)
818
+ {
819
+ sh->fixed = fix[k];
820
+ sh->vec[fix[k]] = ID_PERMNODE;
821
+ }
822
+ else
823
+ sh->fixed = -1;
824
+ }
825
+ *orbits = fixorbs = sh->orbits;
826
+
827
+ if (cell)
828
+ {
829
+ for (icell = 1; icell < ncell; ++icell)
830
+ if (fixorbs[cell[icell]] != fixorbs[cell[0]]) break;
831
+
832
+ if (icell >= ncell) return nfix;
833
+ }
834
+
835
+ if (*ring)
836
+ {
837
+ pn = *ring;
838
+
839
+ nfails = 0;
840
+
841
+ for (skips = KRAN(17); --skips >= 0; ) pn = pn->next;
842
+
843
+ memcpy(workperm2,pn->p,n*sizeof(int));
844
+
845
+ while (nfails < schreierfails)
846
+ {
847
+ wordlen = 1 + KRAN(3);
848
+ for (j = 0; j < wordlen; ++j)
849
+ {
850
+ for (skips = KRAN(17); --skips >= 0; ) pn = pn->next;
851
+ for (i = 0; i < n; ++i) workperm2[i] = pn->p[workperm2[i]];
852
+ }
853
+ if (filterschreier(gp,workperm2,ring,TRUE,-1,n))
854
+ {
855
+ nfails = 0;
856
+ sh = gp;
857
+ for (k = 0; k < nfix; ++k)
858
+ {
859
+ if (sh->orbits[fix[k]] != fix[k])
860
+ {
861
+ *orbits = sh->orbits;
862
+ return k;
863
+ }
864
+ sh = sh->next;
865
+ }
866
+ if (cell)
867
+ {
868
+ for ( ; icell < ncell; ++icell)
869
+ if (fixorbs[cell[icell]] != fixorbs[cell[0]]) break;
870
+
871
+ if (icell >= ncell) return nfix;
872
+ }
873
+ }
874
+ else
875
+ ++nfails;
876
+ }
877
+ }
878
+
879
+ return nfix;
880
+ }
881
+
882
+ /************************************************************************/
883
+
884
+ void
885
+ pruneset(set *fixset, schreier *gp, permnode **ring, set *x, int m, int n)
886
+ /* Remove from x any point not minimal for the orbits for this base.
887
+ * If the base is already known, just provide the orbits without
888
+ * more filtering. Otherwise, filter until schreierfails failures.
889
+ */
890
+ {
891
+ int i,k;
892
+ schreier *sh,*sha;
893
+ int *orbits;
894
+
895
+ #if !MAXN
896
+ DYNALLOC1(set,workset,workset_sz,m,"pruneset");
897
+ #endif
898
+ for (i = 0; i < m; ++i) workset[i] = fixset[i];
899
+
900
+ sh = gp;
901
+ while (sh->fixed >= 0 && ISELEMENT(workset,sh->fixed))
902
+ {
903
+ DELELEMENT(workset,sh->fixed);
904
+ sh = sh->next;
905
+ }
906
+
907
+ k = nextelement(workset,m,-1);
908
+ if (k < 0)
909
+ orbits = sh->orbits;
910
+ else
911
+ {
912
+ sh->fixed = k;
913
+ clearvector(sh->vec,ring,n);
914
+ sh->vec[k] = ID_PERMNODE;
915
+
916
+ for (sha = sh->next; sha ; sha = sha->next)
917
+ clearvector(sha->vec,ring,n);
918
+
919
+ while ((k = nextelement(workset,m,k)) >= 0)
920
+ {
921
+ if (!sh->next) sh->next = newschreier(n);
922
+ sh = sh->next;
923
+ initschreier(sh,n);
924
+ sh->fixed = k;
925
+ sh->vec[k] = ID_PERMNODE;
926
+ }
927
+ if (!sh->next) sh->next = newschreier(n);
928
+ sh = sh->next;
929
+ initschreier(sh,n);
930
+ sh->fixed = -1;
931
+
932
+ if (*ring) expandschreier(gp,ring,n);
933
+ orbits = sh->orbits;
934
+ }
935
+
936
+ for (k = -1; (k = nextelement(x,m,k)) >= 0; )
937
+ if (orbits[k] != k) DELELEMENT(x,k);
938
+ }
939
+
940
+ /************************************************************************/
941
+
942
+ int
943
+ schreier_gens(permnode *ring)
944
+ /* Returns the number of generators in the ring */
945
+ {
946
+ int j;
947
+ permnode *pn;
948
+
949
+ if (!ring) j = 0;
950
+ else for (j = 1, pn = ring->next; pn != ring; pn = pn->next) ++j;
951
+
952
+ return j;
953
+ }
954
+
955
+ /************************************************************************/
956
+
957
+ void
958
+ dumpschreier(FILE *f, schreier *gp, permnode *ring, int n)
959
+ /* Dump the whole schreier structure to file f. */
960
+ {
961
+ schreier *sh;
962
+ permnode *pn;
963
+ int i,j,jj,k;
964
+
965
+
966
+ fprintf(f,"Schreier structure n=%d; ",n);
967
+
968
+ jj = -1;
969
+ for (j = 0, sh = gp; sh; sh = sh->next)
970
+ {
971
+ ++j;
972
+ if (sh->fixed < 0 && jj < 0) jj = j;
973
+ }
974
+ fprintf(f," levels=%d (%d used); ",j,jj);
975
+
976
+ if (!ring) j = 0;
977
+ else for (j = 1, pn = ring->next; pn != ring; pn = pn->next) ++j;
978
+ fprintf(f,"gens=%d; ",j);
979
+
980
+ for (j = 0, sh = schreier_freelist; sh; sh = sh->next) ++j;
981
+ for (k = 0, pn = permnode_freelist; pn; pn = pn->next) ++k;
982
+ fprintf(f,"freelists: %d,%d\n",j,k);
983
+
984
+ if (ring)
985
+ {
986
+ fprintf(f,"Generators:\n");
987
+ pn = ring;
988
+ do
989
+ {
990
+ fprintf(f," %03x ref=%lu mk=%d alloc=%d p=",PNCODE(pn),
991
+ pn->refcount,pn->mark,pn->nalloc);
992
+ for (i = 0; i < n; ++i) fprintf(f," %d",pn->p[i]);
993
+ fprintf(f,"\n");
994
+ pn = pn->next;
995
+ } while (pn != ring);
996
+ }
997
+
998
+ if (gp)
999
+ {
1000
+ fprintf(f,"Levels:\n");
1001
+ for (sh = gp; sh; sh = sh->next)
1002
+ {
1003
+ fprintf(f,"fixed=%2d alloc=%d vec=",sh->fixed,sh->nalloc);
1004
+ for (i = 0; i < n; ++i)
1005
+ {
1006
+ if (sh->vec[i] == ID_PERMNODE) fprintf(f," %d=e",i);
1007
+ else if (sh->vec[i])
1008
+ {
1009
+ k = sh->pwr[i];
1010
+ j = (sh->vec[i])->p[i];
1011
+ fprintf(f," %03x",PNCODE(sh->vec[i]));
1012
+ if (k == 1)
1013
+ fprintf(f,"(%d,%d)",i,j);
1014
+ else
1015
+ {
1016
+ fprintf(f,"^%d",k);
1017
+ while (--k >= 1) j = (sh->vec[i])->p[j];
1018
+ fprintf(f,"(%d,%d)",i,j);
1019
+ }
1020
+ }
1021
+ }
1022
+ fprintf(f,"\n Orb=");
1023
+ j = 0;
1024
+ for (i = 0; i < n; ++i)
1025
+ {
1026
+ fprintf(f," %d",sh->orbits[i]);
1027
+ if (sh->orbits[i] == i) ++j;
1028
+ }
1029
+ fprintf(f," [%d]\n",j);
1030
+ if (sh->fixed < 0) break;
1031
+ }
1032
+ }
1033
+ }
1034
+
1035
+ /************************************************************************/
1036
+
1037
+ void
1038
+ grouporder(int *fix, int nfix, schreier *gp, permnode **ring,
1039
+ double *grpsize1, int *grpsize2, int n)
1040
+ /* process the base like in getorbits(), then return the product of the
1041
+ * orbits along the base, using the largest orbit at the end if the
1042
+ * base is not complete.
1043
+ */
1044
+ {
1045
+ schreier *sh;
1046
+ int i,j,k,fx;
1047
+ int *orb;
1048
+
1049
+ #if !MAXN
1050
+ DYNALLOC1(int,workperm,workperm_sz,n,"grouporder");
1051
+ #endif
1052
+
1053
+ getorbits(fix,nfix,gp,ring,n);
1054
+ expandschreier(gp,ring,n);
1055
+ expandschreier(gp,ring,n);
1056
+ *grpsize1 = 1.0; *grpsize2 = 0;
1057
+
1058
+ for (i = 0, sh = gp; i < nfix; ++i, sh = sh->next)
1059
+ {
1060
+ orb = sh->orbits;
1061
+ fx = orb[sh->fixed];
1062
+ k = 0;
1063
+ for (j = fx; j < n; ++j) if (orb[j] == fx) ++k;
1064
+ MULTIPLY(*grpsize1,*grpsize2,k);
1065
+ }
1066
+
1067
+ orb = sh->orbits;
1068
+ k = 1;
1069
+ for (i = 0; i < n; ++i)
1070
+ if (orb[i] == i)
1071
+ workperm[i] = 1;
1072
+ else
1073
+ {
1074
+ ++workperm[orb[i]];
1075
+ if (workperm[orb[i]] > k) k = workperm[orb[i]];
1076
+ }
1077
+ MULTIPLY(*grpsize1,*grpsize2,k);
1078
+ }
1079
+
1080
+ /*****************************************************************************
1081
+ * *
1082
+ * schreier_check() checks that this file is compiled compatibly with the *
1083
+ * given parameters. If not, call exit(1). *
1084
+ * *
1085
+ *****************************************************************************/
1086
+
1087
+ void
1088
+ schreier_check(int wordsize, int m, int n, int version)
1089
+ {
1090
+ if (wordsize != WORDSIZE)
1091
+ {
1092
+ fprintf(ERRFILE,"Error: WORDSIZE mismatch in schreier.c\n");
1093
+ exit(1);
1094
+ }
1095
+
1096
+ #if MAXN
1097
+ if (m > MAXM)
1098
+ {
1099
+ fprintf(ERRFILE,"Error: MAXM inadequate in schreier.c\n");
1100
+ exit(1);
1101
+ }
1102
+
1103
+ if (n > MAXN)
1104
+ {
1105
+ fprintf(ERRFILE,"Error: MAXN inadequate in schreier.c\n");
1106
+ exit(1);
1107
+ }
1108
+ #endif
1109
+
1110
+ if (version < NAUTYREQUIRED)
1111
+ {
1112
+ fprintf(ERRFILE,"Error: schreier.c version mismatch\n");
1113
+ exit(1);
1114
+ }
1115
+ }
1116
+
1117
+ /************************************************************************/
1118
+
1119
+ void
1120
+ schreier_freedyn(void)
1121
+ {
1122
+ #if !MAXN
1123
+ DYNFREE(workperm,workperm_sz);
1124
+ DYNFREE(workperm2,workperm2_sz);
1125
+ DYNFREE(workpermA,workpermA_sz);
1126
+ DYNFREE(workpermB,workpermB_sz);
1127
+ DYNFREE(workset,workset_sz);
1128
+ DYNFREE(workset2,workset2_sz);
1129
+ #endif
1130
+ clearfreelists();
1131
+ }