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.
- synkit/CRN/Benchmark/__init__.py +53 -0
- synkit/CRN/Benchmark/crosschecks.py +13 -0
- synkit/CRN/Benchmark/kegg.py +12 -0
- synkit/CRN/Benchmark/networks.py +13 -0
- synkit/CRN/Benchmark/scaling.py +13 -0
- synkit/CRN/Benchmark/validate.py +13 -0
- synkit/CRN/Construct/__init__.py +16 -0
- synkit/CRN/Construct/abstract.py +668 -0
- synkit/CRN/Construct/arity.py +36 -0
- synkit/CRN/Construct/builder.py +619 -0
- synkit/CRN/Construct/derivation.py +63 -0
- synkit/CRN/Construct/flattener.py +100 -0
- synkit/CRN/Construct/keys.py +14 -0
- synkit/CRN/Construct/mixtures.py +117 -0
- synkit/CRN/Construct/rdkit_worker.py +69 -0
- synkit/CRN/Construct/smiles.py +99 -0
- synkit/CRN/Construct/state.py +31 -0
- synkit/CRN/Construct/strategy.py +75 -0
- synkit/CRN/Construct/worker.py +42 -0
- synkit/CRN/IO/__init__.py +36 -0
- synkit/CRN/IO/sbml.py +925 -0
- synkit/CRN/Pathway/__init__.py +72 -0
- synkit/CRN/Pathway/_adapter.py +333 -0
- synkit/CRN/Pathway/pathfinder.py +500 -0
- synkit/CRN/Pathway/reachability.py +796 -0
- synkit/CRN/Pathway/realizability.py +1322 -0
- synkit/CRN/Petrinet/__init__.py +93 -0
- synkit/CRN/Petrinet/analyzer.py +486 -0
- synkit/CRN/Petrinet/minimal_semiflows.py +436 -0
- synkit/CRN/Petrinet/net.py +1041 -0
- synkit/CRN/Petrinet/persistence.py +97 -0
- synkit/CRN/Petrinet/semiflows.py +483 -0
- synkit/CRN/Petrinet/siphon_search.py +402 -0
- synkit/CRN/Petrinet/structure.py +286 -0
- synkit/CRN/Props/__init__.py +130 -0
- synkit/CRN/Props/_rank.py +29 -0
- synkit/CRN/Props/deficiency.py +953 -0
- synkit/CRN/Props/dynamics.py +832 -0
- synkit/CRN/Props/helper.py +151 -0
- synkit/CRN/Props/stoich.py +751 -0
- synkit/CRN/Props/thermo.py +584 -0
- synkit/CRN/Query/__init__.py +66 -0
- synkit/CRN/Query/cache.py +41 -0
- synkit/CRN/Query/kegg_api.py +99 -0
- synkit/CRN/Query/kegg_extract.py +714 -0
- synkit/CRN/Query/kegg_impute.py +707 -0
- synkit/CRN/Query/kegg_parse.py +480 -0
- synkit/CRN/Query/to_syncrn.py +290 -0
- synkit/CRN/README.md +234 -0
- synkit/CRN/Structure/__init__.py +12 -0
- synkit/CRN/Structure/_graph_io.py +713 -0
- synkit/CRN/Structure/_matrices.py +88 -0
- synkit/CRN/Structure/_parse.py +544 -0
- synkit/CRN/Structure/reaction.py +237 -0
- synkit/CRN/Structure/rule.py +55 -0
- synkit/CRN/Structure/species.py +46 -0
- synkit/CRN/Structure/syncrn.py +929 -0
- synkit/CRN/Symmetry/__init__.py +20 -0
- synkit/CRN/Symmetry/_common.py +1059 -0
- synkit/CRN/Symmetry/_ir.py +940 -0
- synkit/CRN/Symmetry/automorphism.py +472 -0
- synkit/CRN/Symmetry/canon.py +441 -0
- synkit/CRN/Symmetry/isomorphism.py +412 -0
- synkit/CRN/Symmetry/symmetry.py +61 -0
- synkit/CRN/Symmetry/wl_canon.py +967 -0
- synkit/CRN/Visualize/__init__.py +11 -0
- synkit/CRN/Visualize/labels.py +113 -0
- synkit/CRN/Visualize/layout.py +708 -0
- synkit/CRN/Visualize/palette.py +292 -0
- synkit/CRN/Visualize/validation.py +122 -0
- synkit/CRN/Visualize/vis.py +1152 -0
- synkit/CRN/__init__.py +233 -0
- synkit/CRN/_build.py +50 -0
- synkit/CRN/_native_build.py +175 -0
- synkit/CRN/analysis.py +629 -0
- synkit/CRN/backend.py +74 -0
- synkit/CRN/cpp/CMakeLists.txt +58 -0
- synkit/CRN/cpp/algebra.cpp +46 -0
- synkit/CRN/cpp/closure.cpp +29 -0
- synkit/CRN/cpp/exact.h +55 -0
- synkit/CRN/cpp/pathway.cpp +46 -0
- synkit/CRN/cpp/semiflows.cpp +209 -0
- synkit/CRN/cpp/structural.cpp +240 -0
- synkit/CRN/cpp/symmetry.cpp +45 -0
- synkit/CRN/cpp/write_manifest.cmake +28 -0
- synkit/CRN/kinds.py +137 -0
- synkit/CRN/lib/synkit_crn.dll +0 -0
- synkit/CRN/lib/synkit_crn.json +33 -0
- synkit/CRN/native.py +388 -0
- synkit/CRN/native_analysis.py +459 -0
- synkit/Chem/Cluster/__init__.py +0 -0
- synkit/Chem/Cluster/butina.py +140 -0
- synkit/Chem/Fingerprint/__init__.py +0 -0
- synkit/Chem/Fingerprint/fp_calculator.py +155 -0
- synkit/Chem/Fingerprint/smiles_featurizer.py +258 -0
- synkit/Chem/Fingerprint/transformation_fp.py +139 -0
- synkit/Chem/Mapper/README.rst +43 -0
- synkit/Chem/Mapper/__init__.py +255 -0
- synkit/Chem/Mapper/_compat.py +130 -0
- synkit/Chem/Mapper/adapters/__init__.py +1 -0
- synkit/Chem/Mapper/adapters/prediction.py +126 -0
- synkit/Chem/Mapper/adapters/template.py +412 -0
- synkit/Chem/Mapper/chem/__init__.py +52 -0
- synkit/Chem/Mapper/chem/aam.py +673 -0
- synkit/Chem/Mapper/chem/blind.py +160 -0
- synkit/Chem/Mapper/chem/its.py +309 -0
- synkit/Chem/Mapper/chem/smiles.py +564 -0
- synkit/Chem/Mapper/graph/__init__.py +66 -0
- synkit/Chem/Mapper/graph/automorphism.py +395 -0
- synkit/Chem/Mapper/graph/blockcut.py +98 -0
- synkit/Chem/Mapper/graph/labeled_graph.py +104 -0
- synkit/Chem/Mapper/graph/refine.py +176 -0
- synkit/Chem/Mapper/graph/synkit_adapter.py +110 -0
- synkit/Chem/Mapper/io/__init__.py +13 -0
- synkit/Chem/Mapper/io/idxmapstr.py +82 -0
- synkit/Chem/Mapper/mapper.py +685 -0
- synkit/Chem/Mapper/reaction_search.py +554 -0
- synkit/Chem/Mapper/reporting/__init__.py +1 -0
- synkit/Chem/Mapper/reporting/alternatives.py +451 -0
- synkit/Chem/Mapper/reporting/analysis.py +681 -0
- synkit/Chem/Mapper/reporting/native_analysis.py +485 -0
- synkit/Chem/Mapper/reporting/spectrum.py +642 -0
- synkit/Chem/Mapper/solvers/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/__init__.py +141 -0
- synkit/Chem/Mapper/solvers/exact/assignment/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/assignment/assignment_certificate.py +113 -0
- synkit/Chem/Mapper/solvers/exact/assignment/assignment_domains.py +162 -0
- synkit/Chem/Mapper/solvers/exact/assignment/assignment_verification.py +58 -0
- synkit/Chem/Mapper/solvers/exact/assignment/incremental_assignment.py +247 -0
- synkit/Chem/Mapper/solvers/exact/certificate.py +128 -0
- synkit/Chem/Mapper/solvers/exact/core.py +183 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/bounds.py +319 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/exhaustive.py +179 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/inputs.py +283 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/records.py +242 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/search.py +1025 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/verify.py +378 -0
- synkit/Chem/Mapper/solvers/exact/edit_support.py +375 -0
- synkit/Chem/Mapper/solvers/exact/hybrid.py +224 -0
- synkit/Chem/Mapper/solvers/exact/hydrogen.py +264 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/branching.py +499 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumerate.py +1050 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumeration_result.py +30 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/kernel.py +256 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/milp.py +194 -0
- synkit/Chem/Mapper/solvers/exact/native/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/native/build.py +154 -0
- synkit/Chem/Mapper/solvers/exact/native/candidates.py +593 -0
- synkit/Chem/Mapper/solvers/exact/native/canonical.py +396 -0
- synkit/Chem/Mapper/solvers/exact/native/disk_frontier.py +415 -0
- synkit/Chem/Mapper/solvers/exact/native/frontier.py +390 -0
- synkit/Chem/Mapper/solvers/exact/native/hydrogen_quotient.py +213 -0
- synkit/Chem/Mapper/solvers/exact/native/its.py +528 -0
- synkit/Chem/Mapper/solvers/exact/native/native_distance.cpp +2803 -0
- synkit/Chem/Mapper/solvers/exact/native/orbit_aggregation.py +328 -0
- synkit/Chem/Mapper/solvers/exact/native/parallel.py +205 -0
- synkit/Chem/Mapper/solvers/exact/native/pmcd.py +203 -0
- synkit/Chem/Mapper/solvers/exact/native/runtime.py +40 -0
- synkit/Chem/Mapper/solvers/exact/native/search.py +294 -0
- synkit/Chem/Mapper/solvers/exact/native/separator.py +224 -0
- synkit/Chem/Mapper/solvers/exact/native_build.py +12 -0
- synkit/Chem/Mapper/solvers/exact/pabs/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/pabs/cost_lattice.py +43 -0
- synkit/Chem/Mapper/solvers/exact/pabs/factor_spectrum.py +110 -0
- synkit/Chem/Mapper/solvers/exact/pabs/multi_shell.py +368 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation.py +679 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_bounds.py +436 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_limits.py +13 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_search.py +856 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_symmetry.py +66 -0
- synkit/Chem/Mapper/solvers/exact/pabs/residual_typed_bonds.py +136 -0
- synkit/Chem/Mapper/solvers/exact/pabs/reward_frontier.py +201 -0
- synkit/Chem/Mapper/solvers/exact/pabs/separator_bound.py +258 -0
- synkit/Chem/Mapper/solvers/exact/pabs/separator_spectrum.py +308 -0
- synkit/Chem/Mapper/solvers/exact/pabs/sparse_reward_bound.py +207 -0
- synkit/Chem/Mapper/solvers/exact/pabs/suffix_spectrum.py +299 -0
- synkit/Chem/Mapper/solvers/exact/search.py +55 -0
- synkit/Chem/Mapper/solvers/exact/seeds/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/seeds/seed.py +104 -0
- synkit/Chem/Mapper/solvers/exact/seeds/seed_fragments.py +148 -0
- synkit/Chem/Mapper/solvers/exact/seeds/seed_relaxation.py +181 -0
- synkit/Chem/Mapper/solvers/exact/symmetry.py +223 -0
- synkit/Chem/Mapper/solvers/native/__init__.py +4 -0
- synkit/Chem/Mapper/solvers/native/assignment.py +99 -0
- synkit/Chem/Mapper/solvers/native/astar.py +22 -0
- synkit/Chem/Mapper/solvers/native/build.py +385 -0
- synkit/Chem/Mapper/solvers/native/classification.py +641 -0
- synkit/Chem/Mapper/solvers/native/core.py +378 -0
- synkit/Chem/Mapper/solvers/native/cpp/CMakeLists.txt +120 -0
- synkit/Chem/Mapper/solvers/native/cpp/examples/map_reaction.cpp +29 -0
- synkit/Chem/Mapper/solvers/native/cpp/examples/slap_graph.cpp +63 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/assignment/assignment.h +18 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/astar.h +18 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/bound.h +33 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/pmcd_witness.h +16 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/runtime.h +130 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/hydrogen/hydrogen.h +73 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mapper.h +175 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mces/mces.h +9 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/pabs/seed.h +34 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/reaction/reaction.h +30 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/sepdp/sepdp.h +21 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/slap.h +72 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/solvers/solvers.h +16 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/classification.h +140 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/cpabs.h +33 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/assignment/abb.cpp +302 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/CMakeLists.txt +12 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/README.md +47 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar.cpp +228 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar_graph.cpp +37 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/bound.cpp +212 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/core/dispatch.cpp +272 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/core/pmcd_witness.cpp +36 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/hydrogen/hydrogen.cpp +380 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/mces/README.md +57 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/mces/mces.cpp +287 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/bridge.cpp +334 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/chemical_floor.inc +181 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/endpoint_symmetry.inc +104 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/exact_helpers.h +20 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_assignment_certificate.h +165 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_certificate.h +125 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_model.h +365 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_provider.inc +319 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_rounding.inc +170 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_test_hooks.h +342 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/objective_reduction.inc +137 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/overlap_dual.inc +351 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/profile_seed.inc +214 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/seed_heuristics.inc +640 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_embedding.cpp +430 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_root_lp.h +176 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/test_hooks.inc +262 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/reaction/reaction.cpp +611 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/README.md +61 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/sepdp.cpp +253 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/slap.cpp +810 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/formulation.h +138 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/maxsat.cpp +526 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/ortools.cpp +475 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/seed.h +80 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/weighted_cnf.h +256 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/supporting/README.md +43 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/supporting/dfs.cpp +123 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/supporting/edit_support.cpp +224 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification.cpp +553 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_pipeline.cpp +124 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_stream.h +13 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/cpabs.cpp +455 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/edge_deck.cpp +743 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/LICENSE-2.0.txt +202 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naugraph.c +732 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.c +94 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.h +49 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.c +1771 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.h +133 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nautil.c +750 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naututil.h +355 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.c +1256 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.h +1544 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.c +1131 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.h +70 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/sorttemplates.c +580 -0
- synkit/Chem/Mapper/solvers/native/hydrogen.py +711 -0
- synkit/Chem/Mapper/solvers/native/implicit.py +506 -0
- synkit/Chem/Mapper/solvers/native/implicit_certificate.py +187 -0
- synkit/Chem/Mapper/solvers/native/implicit_preparation.py +309 -0
- synkit/Chem/Mapper/solvers/native/lib/synkit_mapper.dll +0 -0
- synkit/Chem/Mapper/solvers/native/mces.py +16 -0
- synkit/Chem/Mapper/solvers/native/reaction.py +179 -0
- synkit/Chem/Mapper/solvers/native/reaction_build.py +277 -0
- synkit/Chem/Mapper/solvers/native/reaction_text.py +26 -0
- synkit/Chem/Mapper/solvers/native/runtime.py +242 -0
- synkit/Chem/Mapper/solvers/native/sepdp.py +47 -0
- synkit/Chem/Mapper/solvers/native/slap.py +266 -0
- synkit/Chem/Mapper/solvers/native/solvers.py +67 -0
- synkit/Chem/Mapper/solvers/native/stereo.py +86 -0
- synkit/Chem/Mapper/solvers/native/supporting.py +34 -0
- synkit/Chem/Mapper/solvers/native/symmetry.py +91 -0
- synkit/Chem/Mapper/solvers/slap/__init__.py +29 -0
- synkit/Chem/Mapper/solvers/slap/lap.py +174 -0
- synkit/Chem/Mapper/solvers/slap/sequential.py +696 -0
- synkit/Chem/Mapper/validation/__init__.py +1 -0
- synkit/Chem/Mapper/validation/aam_validator.py +442 -0
- synkit/Chem/Mapper/validation/annotations.py +274 -0
- synkit/Chem/Mapper/validation/bonds.py +124 -0
- synkit/Chem/Mapper/validation/cohorts.py +72 -0
- synkit/Chem/Mapper/validation/identifiability.py +150 -0
- synkit/Chem/Mapper/validation/numerical_scope.py +36 -0
- synkit/Chem/Mapper/validation/orbits.py +137 -0
- synkit/Chem/Molecule/__init__.py +0 -0
- synkit/Chem/Molecule/_chirality_loci.py +165 -0
- synkit/Chem/Molecule/_chirality_types.py +231 -0
- synkit/Chem/Molecule/_helical_loci.py +167 -0
- synkit/Chem/Molecule/_stereo_axis_evidence.py +202 -0
- synkit/Chem/Molecule/_stereo_element_detection.py +193 -0
- synkit/Chem/Molecule/_stereo_orientation_constraints.py +511 -0
- synkit/Chem/Molecule/_tetrahedral_carriers.py +63 -0
- synkit/Chem/Molecule/atom_features.py +379 -0
- synkit/Chem/Molecule/chirality.py +1041 -0
- synkit/Chem/Molecule/cip_assignment.py +569 -0
- synkit/Chem/Molecule/cip_ranking.py +843 -0
- synkit/Chem/Molecule/coordinate_stereo.py +503 -0
- synkit/Chem/Molecule/derived_stereo_naming.py +165 -0
- synkit/Chem/Molecule/descriptors.py +452 -0
- synkit/Chem/Molecule/formula.py +249 -0
- synkit/Chem/Molecule/global_stereo.py +175 -0
- synkit/Chem/Molecule/graph_annotator.py +300 -0
- synkit/Chem/Molecule/standardize.py +817 -0
- synkit/Chem/Molecule/stereo_evidence.py +179 -0
- synkit/Chem/Molecule/stereo_perception.py +1032 -0
- synkit/Chem/Molecule/valence.py +123 -0
- synkit/Chem/Reaction/Mapper/__init__.py +44 -0
- synkit/Chem/Reaction/__init__.py +20 -0
- synkit/Chem/Reaction/aam_validator.py +5 -0
- synkit/Chem/Reaction/balance_check.py +138 -0
- synkit/Chem/Reaction/canon_rsmi.py +249 -0
- synkit/Chem/Reaction/cleaning.py +58 -0
- synkit/Chem/Reaction/deionize.py +199 -0
- synkit/Chem/Reaction/explicit_h_audit.py +232 -0
- synkit/Chem/Reaction/fix_aam.py +64 -0
- synkit/Chem/Reaction/neutralize.py +207 -0
- synkit/Chem/Reaction/radical_wildcard.py +224 -0
- synkit/Chem/Reaction/standardize.py +203 -0
- synkit/Chem/Reaction/tautomerize.py +205 -0
- synkit/Chem/__init__.py +1 -0
- synkit/Chem/utils.py +315 -0
- synkit/Data/__init__.py +0 -0
- synkit/Data/aldol.json.gz +1 -0
- synkit/Data/gen_partial_aam.py +147 -0
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- synkit/IO/chem_converter.py +1059 -0
- synkit/IO/combinatorial/__init__.py +8 -0
- synkit/IO/combinatorial/gml_to_graph.py +223 -0
- synkit/IO/combinatorial/graph_to_gml.py +280 -0
- synkit/IO/combinatorial/graph_to_smarts.py +186 -0
- synkit/IO/combinatorial/smarts_expander.py +147 -0
- synkit/IO/combinatorial/smarts_generalizer.py +133 -0
- synkit/IO/combinatorial/smarts_to_graph.py +179 -0
- synkit/IO/conversion.py +42 -0
- synkit/IO/data_io.py +269 -0
- synkit/IO/data_process.py +143 -0
- synkit/IO/debug.py +73 -0
- synkit/IO/gml_to_nx.py +150 -0
- synkit/IO/graph_to_mol.py +199 -0
- synkit/IO/mol_to_graph.py +1105 -0
- synkit/IO/mol_to_graph_chemistry.py +545 -0
- synkit/IO/nx_to_gml.py +209 -0
- synkit/IO/smiles_to_id.py +123 -0
- synkit/Mechanism/__init__.py +151 -0
- synkit/Mechanism/adapters.py +136 -0
- synkit/Mechanism/audit.py +323 -0
- synkit/Mechanism/benchmark.py +638 -0
- synkit/Mechanism/compatibility.py +13 -0
- synkit/Mechanism/drawing.py +85 -0
- synkit/Mechanism/electron_models.py +725 -0
- synkit/Mechanism/equivalence.py +521 -0
- synkit/Mechanism/evidence.py +262 -0
- synkit/Mechanism/interchange.py +141 -0
- synkit/Mechanism/model.py +918 -0
- synkit/Mechanism/neighbor_stereo.py +312 -0
- synkit/Mechanism/radical_data.py +740 -0
- synkit/Mechanism/replay.py +986 -0
- synkit/Mechanism/schema.py +264 -0
- synkit/Mechanism/stereo_state.py +416 -0
- synkit/Mechanism/symbols.py +91 -0
- synkit/Rule/Apply/__init__.py +35 -0
- synkit/Rule/Apply/conditions.py +45 -0
- synkit/Rule/Apply/dpo.py +998 -0
- synkit/Rule/Apply/rule_matcher.py +218 -0
- synkit/Rule/Apply/validation.py +354 -0
- synkit/Rule/Compose/__init__.py +106 -0
- synkit/Rule/Compose/_identity.py +43 -0
- synkit/Rule/Compose/composition.py +976 -0
- synkit/Rule/Compose/laws.py +439 -0
- synkit/Rule/Compose/search.py +771 -0
- synkit/Rule/Compose/synrule.py +170 -0
- synkit/Rule/Modify/__init__.py +0 -0
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- synkit/Rule/Modify/longest_path.py +92 -0
- synkit/Rule/Modify/molecule_rule.py +115 -0
- synkit/Rule/Modify/prune_templates.py +78 -0
- synkit/Rule/Modify/rule_utils.py +194 -0
- synkit/Rule/Modify/strip_rule.py +97 -0
- synkit/Rule/__init__.py +28 -0
- synkit/Rule/generic_stereo.py +884 -0
- synkit/Rule/stereo_identity.py +271 -0
- synkit/Rule/syn_rule.py +1090 -0
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- synkit/Synthesis/MSR/path_finder.py +239 -0
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- synkit/Synthesis/Metrics/_base.py +52 -0
- synkit/Synthesis/Metrics/_plot.py +129 -0
- synkit/Synthesis/Metrics/_ranking.py +179 -0
- synkit/Synthesis/RBL/__init__.py +80 -0
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@@ -0,0 +1,1131 @@
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/* schreier.c - procedures for manipulating a permutation group using
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* the random schreier algorithm. There is a separate file schreier.txt
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* which describes the usage.
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*
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* Written for nauty and traces, Brendan McKay 2010-2013.
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*/
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#include "schreier.h"
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TLS_ATTR long long multcount = 0;
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TLS_ATTR long long filtercount = 0;
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static permnode id_permnode;
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/* represents identity, no actual content, doesn't need TLS_ATTR */
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#define ID_PERMNODE (&id_permnode)
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#if !MAXN
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DYNALLSTAT(int,workperm,workperm_sz);
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DYNALLSTAT(int,workperm2,workperm2_sz);
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DYNALLSTAT(int,workpermA,workpermA_sz);
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DYNALLSTAT(int,workpermB,workpermB_sz);
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DYNALLSTAT(set,workset,workset_sz);
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DYNALLSTAT(set,workset2,workset2_sz);
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#else
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static TLS_ATTR int workperm[MAXN];
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static TLS_ATTR int workperm2[MAXN];
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static TLS_ATTR int workpermA[MAXN];
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static TLS_ATTR int workpermB[MAXN];
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static TLS_ATTR set workset[MAXM];
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static TLS_ATTR set workset2[MAXM];
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#endif
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static TLS_ATTR schreier *schreier_freelist = NULL;
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/* Freelist of scheier structures connected by next field.
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+
* vec, pwr and orbits fields are assumed allocated. */
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static TLS_ATTR permnode *permnode_freelist = NULL;
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/* Freelist of permnode structures connected by next field.
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* p[] is assumed extended. */
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static TLS_ATTR int schreierfails = SCHREIERFAILS;
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#define TMP
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static boolean filterschreier(schreier*,int*,permnode**,boolean,int,int);
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#define PNCODE(x) ((int)(((size_t)(x)>>3)&0xFFFUL))
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+
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+
/* #define TESTP(id,p,n) testispermutation(id,p,n) */
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#define TESTP(id,p,n)
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+
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/************************************************************************/
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#if 0
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static void
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testispermutation(int id, int *p, int n)
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/* For debugging purposes, crash with a message if p[0..n-1] is
|
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not a permutation. */
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57
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{
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int i,m;
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DYNALLSTAT(set,seen,seen_sz);
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60
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61
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+
for (i = 0; i < n; ++i)
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if (p[i] < 0 || p[i] > n) break;
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+
|
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64
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+
if (i < n)
|
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+
{
|
|
66
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+
fprintf(stderr,">E Bad permutation (id=%d): n=%d p[%d]=%d\n",
|
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67
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+
id,n,i,p[i]);
|
|
68
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+
exit(1);
|
|
69
|
+
}
|
|
70
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+
|
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71
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+
m = SETWORDSNEEDED(n);
|
|
72
|
+
DYNALLOC1(set,seen,seen_sz,m,"malloc seen");
|
|
73
|
+
EMPTYSET(seen,m);
|
|
74
|
+
|
|
75
|
+
for (i = 0; i < n; ++i)
|
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{
|
|
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
|
+
}
|