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/Graph/Wildcard/radwc.py +114 -0
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- synkit/Graph/Wildcard/wildcard.py +225 -0
- synkit/Graph/__init__.py +17 -0
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- synkit/Graph/utils.py +324 -0
- synkit/IO/__init__.py +4 -0
- 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
- synkit/Rule/Modify/implict_rule.py +56 -0
- 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
- synkit/Synthesis/MSR/__init__.py +0 -0
- synkit/Synthesis/MSR/path_finder.py +239 -0
- synkit/Synthesis/Metrics/__init__.py +0 -0
- 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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- synkit/Synthesis/RBL/pipeline.py +376 -0
- synkit/Synthesis/RBL/policy.py +139 -0
- synkit/Synthesis/RBL/proof.py +370 -0
- synkit/Synthesis/RBL/reaction.py +506 -0
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* Sparse-graph-specific auxiliary source file for version 2.9 of nauty. *
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* Subject to waivers and disclaimers in the file COPYRIGHT. *
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* CHANGE HISTORY *
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Anything goes, preferably non-commutative. */
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static const int fuzz1[] = {037541,061532,005257,026416};
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static const int fuzz2[] = {006532,070236,035523,062437};
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{isautom_sg,testcanlab_sg,updatecan_sg,refine_sg,refine_sg,cheapautom_sg,
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targetcell_sg,nausparse_freedyn,nausparse_check,init_sg,NULL};
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DYNALLSTAT(set,snwork,snwork_sz);
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#else
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static TLS_ATTR short vmark1[MAXN];
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static TLS_ATTR short vmark2[MAXN];
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static TLS_ATTR int work1[MAXN];
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static TLS_ATTR int work2[MAXN];
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static TLS_ATTR int work3[MAXN];
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+
static TLS_ATTR int work4[MAXN];
|
|
78
|
+
static TLS_ATTR set snwork[2*500*MAXM];
|
|
79
|
+
#endif
|
|
80
|
+
|
|
81
|
+
static TLS_ATTR short vmark1_val = 32000;
|
|
82
|
+
#define MARK1(i) vmark1[i] = vmark1_val
|
|
83
|
+
#define UNMARK1(i) vmark1[i] = 0
|
|
84
|
+
#define ISMARKED1(i) (vmark1[i] == vmark1_val)
|
|
85
|
+
#define ISNOTMARKED1(i) (vmark1[i] != vmark1_val)
|
|
86
|
+
|
|
87
|
+
static TLS_ATTR short vmark2_val = 32000;
|
|
88
|
+
#define MARK2(i) vmark2[i] = vmark2_val
|
|
89
|
+
#define UNMARK2(i) vmark2[i] = 0
|
|
90
|
+
#define ISMARKED2(i) (vmark2[i] == vmark2_val)
|
|
91
|
+
#define ISNOTMARKED2(i) (vmark2[i] != vmark2_val)
|
|
92
|
+
|
|
93
|
+
#if !MAXN
|
|
94
|
+
#define RESETMARKS1 {if (vmark1_val++ >= 32000) \
|
|
95
|
+
{size_t ij; for (ij=0;ij<vmark1_sz;++ij) vmark1[ij]=0; vmark1_val=1;}}
|
|
96
|
+
#define PREPAREMARKS1(nn) preparemarks1(nn)
|
|
97
|
+
#define RESETMARKS2 {if (vmark2_val++ >= 32000) \
|
|
98
|
+
{size_t ij; for (ij=0;ij<vmark2_sz;++ij) vmark2[ij]=0; vmark2_val=1;}}
|
|
99
|
+
#define PREPAREMARKS2(nn) preparemarks2(nn)
|
|
100
|
+
#else
|
|
101
|
+
#define RESETMARKS1 {if (vmark1_val++ >= 32000) \
|
|
102
|
+
{size_t ij; for (ij=0;ij<MAXN;++ij) vmark1[ij]=0; vmark1_val=1;}}
|
|
103
|
+
#define PREPAREMARKS1(nn)
|
|
104
|
+
#define RESETMARKS2 {if (vmark2_val++ >= 32000) \
|
|
105
|
+
{size_t ij; for (ij=0;ij<MAXN;++ij) vmark2[ij]=0; vmark2_val=1;}}
|
|
106
|
+
#define PREPAREMARKS2(nn)
|
|
107
|
+
#endif
|
|
108
|
+
|
|
109
|
+
/*****************************************************************************
|
|
110
|
+
* *
|
|
111
|
+
* preparemarks1(N) and preparemarks2(N) *
|
|
112
|
+
* make vmarks array large enough to mark 0..N-1 and such that *
|
|
113
|
+
* the next RESETMARKS command will work correctly *
|
|
114
|
+
* *
|
|
115
|
+
*****************************************************************************/
|
|
116
|
+
|
|
117
|
+
#if !MAXN
|
|
118
|
+
static void
|
|
119
|
+
preparemarks1(size_t nn)
|
|
120
|
+
{
|
|
121
|
+
size_t oldsize;
|
|
122
|
+
short *oldpos;
|
|
123
|
+
|
|
124
|
+
oldsize = vmark1_sz;
|
|
125
|
+
oldpos = vmark1;
|
|
126
|
+
DYNALLOC1(short,vmark1,vmark1_sz,nn,"preparemarks");
|
|
127
|
+
if (vmark1_sz != oldsize || vmark1 != oldpos) vmark1_val = 32000;
|
|
128
|
+
}
|
|
129
|
+
#endif
|
|
130
|
+
|
|
131
|
+
#if !MAXN
|
|
132
|
+
static void
|
|
133
|
+
preparemarks2(size_t nn)
|
|
134
|
+
{
|
|
135
|
+
size_t oldsize;
|
|
136
|
+
short *oldpos;
|
|
137
|
+
|
|
138
|
+
oldsize = vmark2_sz;
|
|
139
|
+
oldpos = vmark2;
|
|
140
|
+
DYNALLOC1(short,vmark2,vmark2_sz,nn,"preparemarks");
|
|
141
|
+
if (vmark2_sz != oldsize || vmark2 != oldpos) vmark2_val = 32000;
|
|
142
|
+
}
|
|
143
|
+
#endif
|
|
144
|
+
|
|
145
|
+
/*****************************************************************************
|
|
146
|
+
* *
|
|
147
|
+
* isautom_sg(g,perm,digraph,m,n) = TRUE iff perm is an automorphism of g *
|
|
148
|
+
* (i.e., g^perm = g). Symmetry is assumed unless digraph = TRUE. *
|
|
149
|
+
* *
|
|
150
|
+
*****************************************************************************/
|
|
151
|
+
|
|
152
|
+
boolean
|
|
153
|
+
isautom_sg(graph *g, int *p, boolean digraph, int m, int n)
|
|
154
|
+
{
|
|
155
|
+
int *d,*e;
|
|
156
|
+
size_t *v;
|
|
157
|
+
int i,pi,di;
|
|
158
|
+
size_t vi,vpi,j;
|
|
159
|
+
|
|
160
|
+
SG_VDE(g,v,d,e);
|
|
161
|
+
|
|
162
|
+
PREPAREMARKS1(n);
|
|
163
|
+
|
|
164
|
+
for (i = 0; i < n; ++i)
|
|
165
|
+
if (p[i] != i || digraph)
|
|
166
|
+
{
|
|
167
|
+
pi = p[i];
|
|
168
|
+
di = d[i];
|
|
169
|
+
if (d[pi] != di) return FALSE;
|
|
170
|
+
|
|
171
|
+
vi = v[i];
|
|
172
|
+
vpi = v[pi];
|
|
173
|
+
RESETMARKS1;
|
|
174
|
+
for (j = 0; j < di; ++j) MARK1(p[e[vi+j]]);
|
|
175
|
+
for (j = 0; j < di; ++j) if (ISNOTMARKED1(e[vpi+j])) return FALSE;
|
|
176
|
+
}
|
|
177
|
+
|
|
178
|
+
return TRUE;
|
|
179
|
+
}
|
|
180
|
+
|
|
181
|
+
/*****************************************************************************
|
|
182
|
+
* *
|
|
183
|
+
* aresame_sg(g1,g2) = TRUE iff g1 and g2 are identical as labelled digraphs *
|
|
184
|
+
* *
|
|
185
|
+
*****************************************************************************/
|
|
186
|
+
|
|
187
|
+
boolean
|
|
188
|
+
aresame_sg(sparsegraph *g1, sparsegraph *g2)
|
|
189
|
+
{
|
|
190
|
+
int *d1,*e1;
|
|
191
|
+
int *d2,*e2;
|
|
192
|
+
int n,i,di;
|
|
193
|
+
size_t vi,*v1,*v2,j;
|
|
194
|
+
|
|
195
|
+
n = g1->nv;
|
|
196
|
+
if (g2->nv != n || g2->nde != g1->nde) return FALSE;
|
|
197
|
+
|
|
198
|
+
SG_VDE(g1,v1,d1,e1);
|
|
199
|
+
SG_VDE(g2,v2,d2,e2);
|
|
200
|
+
|
|
201
|
+
PREPAREMARKS1(n);
|
|
202
|
+
|
|
203
|
+
for (i = 0; i < n; ++i)
|
|
204
|
+
{
|
|
205
|
+
di = d1[i];
|
|
206
|
+
if (d2[i] != di) return FALSE;
|
|
207
|
+
|
|
208
|
+
vi = v1[i];
|
|
209
|
+
RESETMARKS1;
|
|
210
|
+
for (j = 0; j < di; ++j) MARK1(e1[vi+j]);
|
|
211
|
+
vi = v2[i];
|
|
212
|
+
for (j = 0; j < di; ++j) if (ISNOTMARKED1(e2[vi+j])) return FALSE;
|
|
213
|
+
}
|
|
214
|
+
|
|
215
|
+
return TRUE;
|
|
216
|
+
}
|
|
217
|
+
|
|
218
|
+
/*****************************************************************************
|
|
219
|
+
* *
|
|
220
|
+
* testcanlab_sg(g,canong,lab,samerows,m,n) compares g^lab to canong, *
|
|
221
|
+
* using an ordering which is immaterial since it's only used here. The *
|
|
222
|
+
* value returned is -1,0,1 if g^lab <,=,> canong. *samerows is set to *
|
|
223
|
+
* the number of rows (0..n) of canong which are the same as those of g^lab. *
|
|
224
|
+
* *
|
|
225
|
+
*****************************************************************************/
|
|
226
|
+
|
|
227
|
+
int
|
|
228
|
+
testcanlab_sg(graph *g, graph *canong, int *lab, int *samerows, int m, int n)
|
|
229
|
+
{
|
|
230
|
+
int *d,*e;
|
|
231
|
+
int *cd,*ce;
|
|
232
|
+
int i,k,di,dli;
|
|
233
|
+
size_t j,vi,vli,*v,*cv;
|
|
234
|
+
int mina;
|
|
235
|
+
|
|
236
|
+
SG_VDE(g,v,d,e);
|
|
237
|
+
SG_VDE(canong,cv,cd,ce);
|
|
238
|
+
|
|
239
|
+
#if !MAXN
|
|
240
|
+
DYNALLOC1(int,work1,work1_sz,n,"testcanlab_sg");
|
|
241
|
+
#endif
|
|
242
|
+
#define INVLAB work1
|
|
243
|
+
|
|
244
|
+
PREPAREMARKS1(n);
|
|
245
|
+
|
|
246
|
+
for (i = 0; i < n; ++i) INVLAB[lab[i]] = i;
|
|
247
|
+
|
|
248
|
+
for (i = 0; i < n; ++i)
|
|
249
|
+
{
|
|
250
|
+
/* compare g[lab[i]]^INVLAB to canong[i] */
|
|
251
|
+
vi = cv[i];
|
|
252
|
+
di = cd[i];
|
|
253
|
+
vli = v[lab[i]];
|
|
254
|
+
dli = d[lab[i]];
|
|
255
|
+
|
|
256
|
+
if (di != dli)
|
|
257
|
+
{
|
|
258
|
+
*samerows = i;
|
|
259
|
+
if (di < dli) return -1;
|
|
260
|
+
return 1;
|
|
261
|
+
}
|
|
262
|
+
|
|
263
|
+
RESETMARKS1;
|
|
264
|
+
mina = n;
|
|
265
|
+
for (j = 0; j < di; ++j) MARK1(ce[vi+j]);
|
|
266
|
+
for (j = 0; j < di; ++j)
|
|
267
|
+
{
|
|
268
|
+
k = INVLAB[e[vli+j]];
|
|
269
|
+
if (ISMARKED1(k)) UNMARK1(k);
|
|
270
|
+
else if (k < mina) mina = k;
|
|
271
|
+
}
|
|
272
|
+
if (mina != n)
|
|
273
|
+
{
|
|
274
|
+
*samerows = i;
|
|
275
|
+
for (j = 0; j < di; ++j)
|
|
276
|
+
{
|
|
277
|
+
k = ce[vi+j];
|
|
278
|
+
if (ISMARKED1(k) && k < mina) return -1;
|
|
279
|
+
}
|
|
280
|
+
return 1;
|
|
281
|
+
}
|
|
282
|
+
}
|
|
283
|
+
|
|
284
|
+
*samerows = n;
|
|
285
|
+
return 0;
|
|
286
|
+
}
|
|
287
|
+
|
|
288
|
+
/*****************************************************************************
|
|
289
|
+
* *
|
|
290
|
+
* updatecan_sg(g,canong,lab,samerows,m,n) sets canong = g^lab, assuming *
|
|
291
|
+
* the first samerows vertices of canong are ok already. Also assumes *
|
|
292
|
+
* contiguity and ample space in canong. *
|
|
293
|
+
* *
|
|
294
|
+
*****************************************************************************/
|
|
295
|
+
|
|
296
|
+
void
|
|
297
|
+
updatecan_sg(graph *g, graph *canong, int *lab, int samerows, int m, int n)
|
|
298
|
+
{
|
|
299
|
+
int *d,*e;
|
|
300
|
+
int *cd,*ce;
|
|
301
|
+
int i,dli;
|
|
302
|
+
size_t *v,*cv,vli,j,k;
|
|
303
|
+
sg_weight *wt,*cwt;
|
|
304
|
+
|
|
305
|
+
SWG_VDE(g,v,d,e,wt);
|
|
306
|
+
SWG_VDE(canong,cv,cd,ce,cwt);
|
|
307
|
+
|
|
308
|
+
#if !MAXN
|
|
309
|
+
DYNALLOC1(int,work1,work1_sz,n,"testcanlab_sg");
|
|
310
|
+
#endif
|
|
311
|
+
#define INVLAB work1
|
|
312
|
+
|
|
313
|
+
((sparsegraph*)canong)->nv = n;
|
|
314
|
+
((sparsegraph*)canong)->nde = ((sparsegraph*)g)->nde;
|
|
315
|
+
|
|
316
|
+
for (i = 0; i < n; ++i) INVLAB[lab[i]] = i;
|
|
317
|
+
|
|
318
|
+
if (samerows == 0) k = 0;
|
|
319
|
+
else k = cv[samerows-1]+cd[samerows-1];
|
|
320
|
+
|
|
321
|
+
for (i = samerows; i < n; ++i)
|
|
322
|
+
{
|
|
323
|
+
cv[i] = k;
|
|
324
|
+
cd[i] = dli = d[lab[i]];
|
|
325
|
+
vli = v[lab[i]];
|
|
326
|
+
if (wt)
|
|
327
|
+
{
|
|
328
|
+
for (j = 0; j < dli; ++j)
|
|
329
|
+
{
|
|
330
|
+
ce[k] = INVLAB[e[vli+j]];
|
|
331
|
+
cwt[k] = wt[vli+j];
|
|
332
|
+
++k;
|
|
333
|
+
}
|
|
334
|
+
}
|
|
335
|
+
else
|
|
336
|
+
for (j = 0; j < dli; ++j) ce[k++] = INVLAB[e[vli+j]];
|
|
337
|
+
}
|
|
338
|
+
}
|
|
339
|
+
|
|
340
|
+
/*****************************************************************************
|
|
341
|
+
* *
|
|
342
|
+
* comparelab_tr(g,lab1,invlab1,lab2,invlab2,cls,col) compares *
|
|
343
|
+
* g^lab1 to g^lab2 and returns -1,0,1 according to the comparison. *
|
|
344
|
+
* invlab1[] and invlab2[] are assumed to hold inverses of lab1,lab2. *
|
|
345
|
+
* *
|
|
346
|
+
*****************************************************************************/
|
|
347
|
+
|
|
348
|
+
int
|
|
349
|
+
comparelab_tr(sparsegraph *g,
|
|
350
|
+
int *lab1, int *invlab1, int *lab2, int *invlab2, int *cls, int *col)
|
|
351
|
+
{
|
|
352
|
+
int d1,*e1,d2,*e2;
|
|
353
|
+
int i,j,k,n,c,end;
|
|
354
|
+
int mina;
|
|
355
|
+
|
|
356
|
+
n = g->nv;
|
|
357
|
+
|
|
358
|
+
#if !MAXN
|
|
359
|
+
DYNALLOC1(int,work1,work1_sz,n,"comparelab_tr");
|
|
360
|
+
#endif
|
|
361
|
+
#define NGHCOUNTS work1
|
|
362
|
+
|
|
363
|
+
memset(NGHCOUNTS,0,n*sizeof(int));
|
|
364
|
+
for (c=0; c<n; c+=cls[c])
|
|
365
|
+
{
|
|
366
|
+
if (cls[c] == 1)
|
|
367
|
+
{
|
|
368
|
+
end = c+cls[c];
|
|
369
|
+
for (i = c; i < end; ++i)
|
|
370
|
+
{
|
|
371
|
+
e1 = g->e + g->v[lab1[i]];
|
|
372
|
+
d1 = g->d[lab1[i]];
|
|
373
|
+
e2 = g->e + g->v[lab2[i]];
|
|
374
|
+
d2 = g->d[lab2[i]];
|
|
375
|
+
if (d1 < d2) return -1;
|
|
376
|
+
else if (d1 > d2) return 1;
|
|
377
|
+
|
|
378
|
+
mina = n;
|
|
379
|
+
for (j = 0; j < d1; ++j) {
|
|
380
|
+
(NGHCOUNTS[col[invlab1[e1[j]]]])++;
|
|
381
|
+
}
|
|
382
|
+
for (j = 0; j < d1; ++j)
|
|
383
|
+
{
|
|
384
|
+
k = col[invlab2[e2[j]]];
|
|
385
|
+
if (NGHCOUNTS[k]) {
|
|
386
|
+
(NGHCOUNTS[k])--;
|
|
387
|
+
}
|
|
388
|
+
else {
|
|
389
|
+
if (k < mina) mina = k;
|
|
390
|
+
}
|
|
391
|
+
}
|
|
392
|
+
if (mina != n)
|
|
393
|
+
{
|
|
394
|
+
for (j = 0; j < d1; ++j)
|
|
395
|
+
{
|
|
396
|
+
k = col[invlab1[e1[j]]];
|
|
397
|
+
if (NGHCOUNTS[k] && k < mina) return -1;
|
|
398
|
+
}
|
|
399
|
+
return 1;
|
|
400
|
+
}
|
|
401
|
+
}
|
|
402
|
+
}
|
|
403
|
+
}
|
|
404
|
+
|
|
405
|
+
return 0;
|
|
406
|
+
}
|
|
407
|
+
|
|
408
|
+
/*****************************************************************************
|
|
409
|
+
* *
|
|
410
|
+
* testcanlab_tr(g,canong,lab,invlab,samerows) compares g^lab to canong, *
|
|
411
|
+
* using an ordering which is immaterial since it's only used here. The *
|
|
412
|
+
* value returned is -1,0,1 if g^lab <,=,> canong. *samerows is set to *
|
|
413
|
+
* the number of rows (0..n) of canong which are the same as those of g^lab. *
|
|
414
|
+
* invlab[] is assumed to hold the inverse of lab[] *
|
|
415
|
+
* *
|
|
416
|
+
*****************************************************************************/
|
|
417
|
+
|
|
418
|
+
int
|
|
419
|
+
testcanlab_tr(sparsegraph *g, sparsegraph *canong,
|
|
420
|
+
int *lab, int *invlab, int *samerows)
|
|
421
|
+
{
|
|
422
|
+
int *d,*e;
|
|
423
|
+
int *cd,*ce;
|
|
424
|
+
int i,di,dli;
|
|
425
|
+
int k,n;
|
|
426
|
+
size_t *v,*cv,vi,vli,j;
|
|
427
|
+
int mina;
|
|
428
|
+
|
|
429
|
+
SG_VDE(g,v,d,e);
|
|
430
|
+
SG_VDE(canong,cv,cd,ce);
|
|
431
|
+
n = g->nv;
|
|
432
|
+
|
|
433
|
+
PREPAREMARKS1(n);
|
|
434
|
+
|
|
435
|
+
for (i = 0; i < n; ++i)
|
|
436
|
+
{
|
|
437
|
+
/* compare g[lab[i]]^invlab to canong[i] */
|
|
438
|
+
vi = cv[i];
|
|
439
|
+
di = cd[i];
|
|
440
|
+
vli = v[lab[i]];
|
|
441
|
+
dli = d[lab[i]];
|
|
442
|
+
|
|
443
|
+
if (di != dli)
|
|
444
|
+
{
|
|
445
|
+
*samerows = i;
|
|
446
|
+
if (di < dli) return -1;
|
|
447
|
+
return 1;
|
|
448
|
+
}
|
|
449
|
+
|
|
450
|
+
RESETMARKS1;
|
|
451
|
+
mina = n;
|
|
452
|
+
for (j = 0; j < di; ++j) MARK1(ce[vi+j]);
|
|
453
|
+
|
|
454
|
+
for (j = 0; j < di; ++j)
|
|
455
|
+
{
|
|
456
|
+
k = invlab[e[vli+j]];
|
|
457
|
+
if (ISMARKED1(k)) UNMARK1(k);
|
|
458
|
+
else if (k < mina) mina = k;
|
|
459
|
+
}
|
|
460
|
+
if (mina != n)
|
|
461
|
+
{
|
|
462
|
+
*samerows = i;
|
|
463
|
+
for (j = 0; j < di; ++j)
|
|
464
|
+
{
|
|
465
|
+
k = ce[vi+j];
|
|
466
|
+
if (ISMARKED1(k) && k < mina) return -1;
|
|
467
|
+
}
|
|
468
|
+
return 1;
|
|
469
|
+
}
|
|
470
|
+
}
|
|
471
|
+
|
|
472
|
+
*samerows = n;
|
|
473
|
+
return 0;
|
|
474
|
+
}
|
|
475
|
+
|
|
476
|
+
/*****************************************************************************
|
|
477
|
+
* *
|
|
478
|
+
* updatecan_tr(g,canong,lab,invlab,samerows) sets canong = g^lab, *
|
|
479
|
+
* assuming the first samerows vertices of canong are ok already. *
|
|
480
|
+
* Also assumes contiguity and ample space in canong. *
|
|
481
|
+
* Assumes invlab[] holds the inverse of lab[] *
|
|
482
|
+
* *
|
|
483
|
+
*****************************************************************************/
|
|
484
|
+
|
|
485
|
+
void
|
|
486
|
+
updatecan_tr(sparsegraph *g, sparsegraph *canong,
|
|
487
|
+
int *lab, int *invlab, int samerows)
|
|
488
|
+
{
|
|
489
|
+
int *d,*e;
|
|
490
|
+
int *cd,*ce;
|
|
491
|
+
int i,dli,n;
|
|
492
|
+
size_t *v,*cv,vli,j,k;
|
|
493
|
+
|
|
494
|
+
SG_VDE(g,v,d,e);
|
|
495
|
+
SG_VDE(canong,cv,cd,ce);
|
|
496
|
+
n = g->nv;
|
|
497
|
+
|
|
498
|
+
PREPAREMARKS1(n);
|
|
499
|
+
|
|
500
|
+
canong->nv = n;
|
|
501
|
+
canong->nde = g->nde;
|
|
502
|
+
|
|
503
|
+
if (samerows == 0) k = 0;
|
|
504
|
+
else k = cv[samerows-1]+cd[samerows-1];
|
|
505
|
+
|
|
506
|
+
for (i = samerows; i < n; ++i)
|
|
507
|
+
{
|
|
508
|
+
cv[i] = k;
|
|
509
|
+
cd[i] = dli = d[lab[i]];
|
|
510
|
+
vli = v[lab[i]];
|
|
511
|
+
for (j = 0; j < dli; ++j) ce[k++] = invlab[e[vli+j]];
|
|
512
|
+
}
|
|
513
|
+
}
|
|
514
|
+
|
|
515
|
+
#define SORT_OF_SORT 3
|
|
516
|
+
#define SORT_NAME sortindirect
|
|
517
|
+
#define SORT_TYPE1 int
|
|
518
|
+
#define SORT_TYPE2 int
|
|
519
|
+
#include "sorttemplates.c"
|
|
520
|
+
|
|
521
|
+
#define SORT_OF_SORT 1
|
|
522
|
+
#define SORT_NAME sortints
|
|
523
|
+
#define SORT_TYPE1 int
|
|
524
|
+
#include "sorttemplates.c"
|
|
525
|
+
|
|
526
|
+
#define SORT_OF_SORT 2
|
|
527
|
+
#define SORT_NAME sortweights
|
|
528
|
+
#define SORT_TYPE1 int
|
|
529
|
+
#define SORT_TYPE2 sg_weight
|
|
530
|
+
#include "sorttemplates.c"
|
|
531
|
+
|
|
532
|
+
/*****************************************************************************
|
|
533
|
+
* *
|
|
534
|
+
* init_sg(graph *gin, graph **gout, graph *hin, graph **hout, *
|
|
535
|
+
* int *lab, int *ptn, set *active, optionblk *options, *
|
|
536
|
+
* int *status, int m, int n) *
|
|
537
|
+
* Initialise routine for dispatch vector. This one just makes sure *
|
|
538
|
+
* that *hin has enough space and sets fields for n=0. *
|
|
539
|
+
* *
|
|
540
|
+
*****************************************************************************/
|
|
541
|
+
|
|
542
|
+
void
|
|
543
|
+
init_sg(graph *gin, graph **gout, graph *hin, graph **hout, int *lab,
|
|
544
|
+
int *ptn, set *active, struct optionstruct *options, int *status,
|
|
545
|
+
int m, int n)
|
|
546
|
+
{
|
|
547
|
+
sparsegraph *sg,*sh;
|
|
548
|
+
|
|
549
|
+
if (options->getcanon)
|
|
550
|
+
{
|
|
551
|
+
sg = (sparsegraph*)gin;
|
|
552
|
+
sh = (sparsegraph*)hin;
|
|
553
|
+
SG_ALLOC(*sh,sg->nv,sg->nde,"init_sg");
|
|
554
|
+
sh->nv = sg->nv;
|
|
555
|
+
sh->nde = sg->nde;
|
|
556
|
+
}
|
|
557
|
+
*status = 0;
|
|
558
|
+
}
|
|
559
|
+
|
|
560
|
+
/*****************************************************************************
|
|
561
|
+
* *
|
|
562
|
+
* cleanup_sg(graph *gin, graph **gout, graph *hin, graph **hout, *
|
|
563
|
+
* int *lab, int *ptn, optionblk *options, *
|
|
564
|
+
* statsblk *stats, int m, int n) *
|
|
565
|
+
* Cleanup routine for dispatch vector. This one sorts the adjacency *
|
|
566
|
+
* lists for the canonical labelling. *
|
|
567
|
+
* *
|
|
568
|
+
*****************************************************************************/
|
|
569
|
+
|
|
570
|
+
void
|
|
571
|
+
cleanup_sg(graph *gin, graph **gout, graph *hin, graph **hout, int *lab,
|
|
572
|
+
int *ptn, optionblk *options, statsblk *stats, int m, int n)
|
|
573
|
+
{
|
|
574
|
+
sparsegraph *sh;
|
|
575
|
+
|
|
576
|
+
if (options->getcanon
|
|
577
|
+
&& (stats->errstatus == 0 || stats->errstatus == NAUABORTED))
|
|
578
|
+
{
|
|
579
|
+
sh = (sparsegraph*)hin;
|
|
580
|
+
sortlists_sg(sh);
|
|
581
|
+
}
|
|
582
|
+
}
|
|
583
|
+
|
|
584
|
+
/*****************************************************************************
|
|
585
|
+
* *
|
|
586
|
+
* distvals(sparsegraph *sg, int v0, int *dist, int n) sets dist[i] *
|
|
587
|
+
* to the distance from v0 to i, for each i, or to n if there is no such *
|
|
588
|
+
* distance. work4[] is used as a queue. *
|
|
589
|
+
* *
|
|
590
|
+
*****************************************************************************/
|
|
591
|
+
|
|
592
|
+
void
|
|
593
|
+
distvals(sparsegraph *g, int v0, int *dist, int n)
|
|
594
|
+
{
|
|
595
|
+
int *d,*e;
|
|
596
|
+
int i,head,tail;
|
|
597
|
+
int di,k;
|
|
598
|
+
size_t *v,vi,j;
|
|
599
|
+
|
|
600
|
+
SG_VDE(g,v,d,e);
|
|
601
|
+
#if !MAXN
|
|
602
|
+
DYNALLOC1(int,work4,work4_sz,n,"distvals");
|
|
603
|
+
#endif
|
|
604
|
+
#define QUEUE work4
|
|
605
|
+
|
|
606
|
+
for (i = 0; i < n; ++i) dist[i] = n;
|
|
607
|
+
|
|
608
|
+
QUEUE[0] = v0;
|
|
609
|
+
dist[v0] = 0;
|
|
610
|
+
|
|
611
|
+
head = 0;
|
|
612
|
+
tail = 1;
|
|
613
|
+
while (tail < n && head < tail)
|
|
614
|
+
{
|
|
615
|
+
i = QUEUE[head++];
|
|
616
|
+
vi = v[i];
|
|
617
|
+
di = d[i];
|
|
618
|
+
for (j = 0; j < di; ++j)
|
|
619
|
+
{
|
|
620
|
+
k = e[vi+j];
|
|
621
|
+
if (dist[k] == n)
|
|
622
|
+
{
|
|
623
|
+
dist[k] = dist[i] + 1;
|
|
624
|
+
QUEUE[tail++] = k;
|
|
625
|
+
}
|
|
626
|
+
}
|
|
627
|
+
}
|
|
628
|
+
}
|
|
629
|
+
|
|
630
|
+
/*****************************************************************************
|
|
631
|
+
* *
|
|
632
|
+
* refine_sg(g,lab,ptn,level,numcells,count,active,code,m,n) performs a *
|
|
633
|
+
* refinement operation on the partition at the specified level of the *
|
|
634
|
+
* partition nest (lab,ptn). *numcells is assumed to contain the number of *
|
|
635
|
+
* cells on input, and is updated. The initial set of active cells (alpha *
|
|
636
|
+
* in the paper) is specified in the set active. Precisely, x is in active *
|
|
637
|
+
* iff the cell starting at index x in lab is active. *
|
|
638
|
+
* The resulting partition is equitable if active is correct (see the paper *
|
|
639
|
+
* and the Guide). *
|
|
640
|
+
* *code is set to a value which depends on the fine detail of the *
|
|
641
|
+
* algorithm, but which is independent of the labelling of the graph. *
|
|
642
|
+
* count is used for work space. *
|
|
643
|
+
* *
|
|
644
|
+
*****************************************************************************/
|
|
645
|
+
|
|
646
|
+
void
|
|
647
|
+
refine_sg(graph *g, int *lab, int *ptn, int level, int *numcells,
|
|
648
|
+
int *count, set *active, int *code, int m, int n)
|
|
649
|
+
{
|
|
650
|
+
int i,j,k,l,v1,v2,v3,isplit;
|
|
651
|
+
int w1,w2,w3;
|
|
652
|
+
long longcode;
|
|
653
|
+
int *d,*e;
|
|
654
|
+
int size,bigsize,bigpos;
|
|
655
|
+
int nactive,hitcells;
|
|
656
|
+
int lj,di,splitv;
|
|
657
|
+
boolean trivsplit;
|
|
658
|
+
size_t *v,vi,ii;
|
|
659
|
+
|
|
660
|
+
SG_VDE(g,v,d,e);
|
|
661
|
+
|
|
662
|
+
#if !MAXN
|
|
663
|
+
DYNALLOC1(int,work1,work1_sz,n,"refine_sg");
|
|
664
|
+
DYNALLOC1(int,work2,work2_sz,n,"refine_sg");
|
|
665
|
+
DYNALLOC1(int,work3,work3_sz,n,"refine_sg");
|
|
666
|
+
DYNALLOC1(int,work4,work4_sz,n,"refine_sg");
|
|
667
|
+
#endif
|
|
668
|
+
#define CELLSTART work1
|
|
669
|
+
#define ACTIVE work2
|
|
670
|
+
#define HITS work3
|
|
671
|
+
#define HITCELL work4
|
|
672
|
+
|
|
673
|
+
PREPAREMARKS1(n);
|
|
674
|
+
PREPAREMARKS2(n);
|
|
675
|
+
|
|
676
|
+
longcode = *numcells;
|
|
677
|
+
|
|
678
|
+
/* Set ACTIVE[0..nactive-1] = queue of active cell starts */
|
|
679
|
+
|
|
680
|
+
nactive = 0;
|
|
681
|
+
for (i = -1; (i = nextelement(active,m,i)) >= 0;)
|
|
682
|
+
ACTIVE[nactive++] = i;
|
|
683
|
+
|
|
684
|
+
if (nactive == 0)
|
|
685
|
+
{
|
|
686
|
+
*code = CLEANUP(longcode);
|
|
687
|
+
return;
|
|
688
|
+
}
|
|
689
|
+
|
|
690
|
+
/* Set CELLSTART[i] = starting point in lab[] of nontrivial cell
|
|
691
|
+
containing i, or n if i is a singleton */
|
|
692
|
+
|
|
693
|
+
for (i = 0; i < n; )
|
|
694
|
+
{
|
|
695
|
+
/* Just here, i is a cell starting position */
|
|
696
|
+
if (ptn[i] <= level)
|
|
697
|
+
{
|
|
698
|
+
CELLSTART[lab[i]] = n;
|
|
699
|
+
++i;
|
|
700
|
+
}
|
|
701
|
+
else
|
|
702
|
+
{
|
|
703
|
+
j = i;
|
|
704
|
+
do
|
|
705
|
+
{
|
|
706
|
+
CELLSTART[lab[i]] = j;
|
|
707
|
+
} while (ptn[i++] > level);
|
|
708
|
+
}
|
|
709
|
+
}
|
|
710
|
+
|
|
711
|
+
if (level <= 2 && nactive == 1 && ptn[ACTIVE[0]] <= level
|
|
712
|
+
&& *numcells <= n/8)
|
|
713
|
+
{
|
|
714
|
+
isplit = ACTIVE[--nactive];
|
|
715
|
+
DELELEMENT(active,isplit);
|
|
716
|
+
|
|
717
|
+
distvals((sparsegraph*)g,lab[isplit],HITS,n);
|
|
718
|
+
|
|
719
|
+
for (v1 = 0; v1 < n; )
|
|
720
|
+
{
|
|
721
|
+
if (ptn[v1] <= level)
|
|
722
|
+
{
|
|
723
|
+
++v1;
|
|
724
|
+
continue;
|
|
725
|
+
}
|
|
726
|
+
|
|
727
|
+
longcode = MASH(longcode,v1);
|
|
728
|
+
w1 = HITS[lab[v1]];
|
|
729
|
+
|
|
730
|
+
v2 = v1+1;
|
|
731
|
+
while (ptn[v2-1] > level && HITS[lab[v2]] == w1) ++v2;
|
|
732
|
+
|
|
733
|
+
if (ptn[v2-1] <= level)
|
|
734
|
+
{
|
|
735
|
+
v1 = v2;
|
|
736
|
+
continue;
|
|
737
|
+
}
|
|
738
|
+
|
|
739
|
+
w2 = NAUTY_INFINITY;
|
|
740
|
+
v3 = j = v2;
|
|
741
|
+
|
|
742
|
+
do
|
|
743
|
+
{
|
|
744
|
+
lj = lab[j];
|
|
745
|
+
w3 = HITS[lj];
|
|
746
|
+
if (w3 == w1)
|
|
747
|
+
{
|
|
748
|
+
lab[j] = lab[v3];
|
|
749
|
+
lab[v3] = lab[v2];
|
|
750
|
+
lab[v2] = lj;
|
|
751
|
+
++v2;
|
|
752
|
+
++v3;
|
|
753
|
+
}
|
|
754
|
+
else if (w3 == w2)
|
|
755
|
+
{
|
|
756
|
+
lab[j] = lab[v3];
|
|
757
|
+
lab[v3] = lj;
|
|
758
|
+
++v3;
|
|
759
|
+
}
|
|
760
|
+
else if (w3 < w1)
|
|
761
|
+
{
|
|
762
|
+
lab[j] = lab[v2];
|
|
763
|
+
lab[v2] = lab[v1];
|
|
764
|
+
lab[v1] = lj;
|
|
765
|
+
v3 = v2 + 1;
|
|
766
|
+
v2 = v1 + 1;
|
|
767
|
+
w2 = w1;
|
|
768
|
+
w1 = w3;
|
|
769
|
+
}
|
|
770
|
+
else if (w3 < w2)
|
|
771
|
+
{
|
|
772
|
+
lab[j] = lab[v2];
|
|
773
|
+
lab[v2] = lj;
|
|
774
|
+
v3 = v2 + 1;
|
|
775
|
+
w2 = w3;
|
|
776
|
+
}
|
|
777
|
+
} while (ptn[j++] > level);
|
|
778
|
+
|
|
779
|
+
longcode = MASH(longcode,w2);
|
|
780
|
+
longcode = MASH(longcode,v2);
|
|
781
|
+
if (j != v2) /* At least two fragments
|
|
782
|
+
* v1..v2-1 = w1; v2..v3-1 = w2 */
|
|
783
|
+
{
|
|
784
|
+
if (v2 == v1+1)
|
|
785
|
+
CELLSTART[lab[v1]] = n;
|
|
786
|
+
|
|
787
|
+
if (v3 == v2+1)
|
|
788
|
+
CELLSTART[lab[v2]] = n;
|
|
789
|
+
else
|
|
790
|
+
for (k = v2; k < v3; ++k)
|
|
791
|
+
CELLSTART[lab[k]] = v2;
|
|
792
|
+
++*numcells;
|
|
793
|
+
ptn[v2-1] = level;
|
|
794
|
+
|
|
795
|
+
if (j == v3)
|
|
796
|
+
{
|
|
797
|
+
/* Two fragments only */
|
|
798
|
+
if (v2-v1 <= v3-v2 && !ISELEMENT(active,v1))
|
|
799
|
+
{
|
|
800
|
+
ADDELEMENT(active,v1);
|
|
801
|
+
ACTIVE[nactive++] = v1;
|
|
802
|
+
}
|
|
803
|
+
else
|
|
804
|
+
{
|
|
805
|
+
ADDELEMENT(active,v2);
|
|
806
|
+
ACTIVE[nactive++] = v2;
|
|
807
|
+
}
|
|
808
|
+
}
|
|
809
|
+
else
|
|
810
|
+
{
|
|
811
|
+
/* Extra fragments: v3..j-1 > w2 */
|
|
812
|
+
sortindirect(lab+v3,HITS,j-v3);
|
|
813
|
+
ACTIVE[nactive++] = v2;
|
|
814
|
+
ADDELEMENT(active,v2);
|
|
815
|
+
if (v2-v1 >= v3-v2)
|
|
816
|
+
{
|
|
817
|
+
bigpos = -1;
|
|
818
|
+
bigsize = v2-v1;
|
|
819
|
+
}
|
|
820
|
+
else
|
|
821
|
+
{
|
|
822
|
+
bigpos = nactive-1;
|
|
823
|
+
bigsize = v3-v2;
|
|
824
|
+
}
|
|
825
|
+
for (k = v3-1; k < j-1;)
|
|
826
|
+
{
|
|
827
|
+
ptn[k] = level;
|
|
828
|
+
longcode = MASH(longcode,k);
|
|
829
|
+
++*numcells;
|
|
830
|
+
l = k+1;
|
|
831
|
+
ADDELEMENT(active,l);
|
|
832
|
+
ACTIVE[nactive++] = l;
|
|
833
|
+
w3 = HITS[lab[l]];
|
|
834
|
+
for (k = l; k < j-1
|
|
835
|
+
&& HITS[lab[k+1]] == w3; ++k)
|
|
836
|
+
CELLSTART[lab[k+1]] = l;
|
|
837
|
+
size = k-l+1;
|
|
838
|
+
if (size == 1)
|
|
839
|
+
CELLSTART[lab[l]] = n;
|
|
840
|
+
else
|
|
841
|
+
{
|
|
842
|
+
CELLSTART[lab[l]] = l;
|
|
843
|
+
if (size > bigsize)
|
|
844
|
+
{
|
|
845
|
+
bigsize = size;
|
|
846
|
+
bigpos = nactive-1;
|
|
847
|
+
}
|
|
848
|
+
}
|
|
849
|
+
}
|
|
850
|
+
|
|
851
|
+
if (bigpos >= 0 && !ISELEMENT(active,v1))
|
|
852
|
+
{
|
|
853
|
+
longcode = MASH(longcode,bigpos);
|
|
854
|
+
DELELEMENT(active,ACTIVE[bigpos]);
|
|
855
|
+
ADDELEMENT(active,v1);
|
|
856
|
+
ACTIVE[bigpos] = v1;
|
|
857
|
+
}
|
|
858
|
+
}
|
|
859
|
+
}
|
|
860
|
+
v1 = j;
|
|
861
|
+
}
|
|
862
|
+
}
|
|
863
|
+
|
|
864
|
+
/* Iterate until complete */
|
|
865
|
+
while (nactive > 0 && *numcells < n)
|
|
866
|
+
{
|
|
867
|
+
for (i = 0; i < nactive && i < 10; ++i)
|
|
868
|
+
if (ptn[ACTIVE[i]] <= level) break;
|
|
869
|
+
|
|
870
|
+
if (i < nactive && i < 10)
|
|
871
|
+
{
|
|
872
|
+
trivsplit = TRUE;
|
|
873
|
+
isplit = ACTIVE[i];
|
|
874
|
+
ACTIVE[i] = ACTIVE[--nactive];
|
|
875
|
+
}
|
|
876
|
+
else
|
|
877
|
+
{
|
|
878
|
+
isplit = ACTIVE[--nactive];
|
|
879
|
+
trivsplit = ptn[isplit] <= level;
|
|
880
|
+
}
|
|
881
|
+
|
|
882
|
+
DELELEMENT(active,isplit);
|
|
883
|
+
longcode = MASH(longcode,isplit);
|
|
884
|
+
|
|
885
|
+
if (trivsplit)
|
|
886
|
+
{
|
|
887
|
+
RESETMARKS1;
|
|
888
|
+
RESETMARKS2;
|
|
889
|
+
hitcells = 0;
|
|
890
|
+
splitv = lab[isplit];
|
|
891
|
+
vi = v[splitv];
|
|
892
|
+
di = d[splitv];
|
|
893
|
+
for (ii = 0; ii < di; ++ii)
|
|
894
|
+
{
|
|
895
|
+
j = e[vi+ii];
|
|
896
|
+
MARK2(j);
|
|
897
|
+
k = CELLSTART[j];
|
|
898
|
+
if (k != n && ISNOTMARKED1(k))
|
|
899
|
+
{
|
|
900
|
+
MARK1(k);
|
|
901
|
+
HITCELL[hitcells++] = k;
|
|
902
|
+
}
|
|
903
|
+
}
|
|
904
|
+
|
|
905
|
+
if (hitcells > 1) sortints(HITCELL,hitcells);
|
|
906
|
+
longcode = MASH(longcode,hitcells);
|
|
907
|
+
|
|
908
|
+
/* divide cells according to which vertices are hit */
|
|
909
|
+
|
|
910
|
+
for (i = 0; i < hitcells; ++i)
|
|
911
|
+
{
|
|
912
|
+
j = v1 = v2 = HITCELL[i];
|
|
913
|
+
longcode = MASH(longcode,v2);
|
|
914
|
+
k = 0;
|
|
915
|
+
do
|
|
916
|
+
{
|
|
917
|
+
lj = lab[j];
|
|
918
|
+
if (ISMARKED2(lj))
|
|
919
|
+
HITS[k++] = lj;
|
|
920
|
+
else
|
|
921
|
+
lab[v2++] = lj;
|
|
922
|
+
} while (ptn[j++] > level);
|
|
923
|
+
|
|
924
|
+
longcode = MASH(longcode,k);
|
|
925
|
+
v3 = v2;
|
|
926
|
+
while (--k >= 0)
|
|
927
|
+
{
|
|
928
|
+
j = HITS[k];
|
|
929
|
+
CELLSTART[j] = v2;
|
|
930
|
+
lab[v3++] = j;
|
|
931
|
+
}
|
|
932
|
+
|
|
933
|
+
if (v2 != v3 && v2 != v1)
|
|
934
|
+
{
|
|
935
|
+
++*numcells;
|
|
936
|
+
if (v2 == v1+1) CELLSTART[lab[v1]] = n;
|
|
937
|
+
if (v3 == v2+1) CELLSTART[lab[v2]] = n;
|
|
938
|
+
ptn[v2-1] = level;
|
|
939
|
+
longcode = MASH(longcode,v2);
|
|
940
|
+
if (v2-v1 <= v3-v2 && !ISELEMENT(active,v1))
|
|
941
|
+
{
|
|
942
|
+
ADDELEMENT(active,v1);
|
|
943
|
+
ACTIVE[nactive++] = v1;
|
|
944
|
+
}
|
|
945
|
+
else
|
|
946
|
+
{
|
|
947
|
+
ADDELEMENT(active,v2);
|
|
948
|
+
ACTIVE[nactive++] = v2;
|
|
949
|
+
}
|
|
950
|
+
}
|
|
951
|
+
}
|
|
952
|
+
}
|
|
953
|
+
else /* non-trivial splitting */
|
|
954
|
+
{
|
|
955
|
+
/* isplit is the start of the splitting cell.
|
|
956
|
+
Set HITS[i] = hits of i for i in non-trivial cells,
|
|
957
|
+
HITCELL[0..hitcells-1] = starts of hit non-trivial cells */
|
|
958
|
+
|
|
959
|
+
RESETMARKS1;
|
|
960
|
+
hitcells = 0;
|
|
961
|
+
do
|
|
962
|
+
{
|
|
963
|
+
vi = v[lab[isplit]];
|
|
964
|
+
di = d[lab[isplit]];
|
|
965
|
+
for (ii = 0; ii < di; ++ii)
|
|
966
|
+
{
|
|
967
|
+
j = e[vi+ii];
|
|
968
|
+
k = CELLSTART[j];
|
|
969
|
+
if (k != n)
|
|
970
|
+
{
|
|
971
|
+
if (ISNOTMARKED1(k))
|
|
972
|
+
{
|
|
973
|
+
MARK1(k);
|
|
974
|
+
HITCELL[hitcells++] = k;
|
|
975
|
+
do
|
|
976
|
+
{
|
|
977
|
+
HITS[lab[k]] = 0;
|
|
978
|
+
} while (ptn[k++] > level);
|
|
979
|
+
}
|
|
980
|
+
++HITS[j];
|
|
981
|
+
}
|
|
982
|
+
}
|
|
983
|
+
} while (ptn[isplit++] > level);
|
|
984
|
+
|
|
985
|
+
if (hitcells > 1) sortints(HITCELL,hitcells);
|
|
986
|
+
|
|
987
|
+
/* divide cells according to hit counts */
|
|
988
|
+
|
|
989
|
+
longcode = MASH(longcode,hitcells);
|
|
990
|
+
for (i = 0; i < hitcells; ++i)
|
|
991
|
+
{
|
|
992
|
+
v1 = HITCELL[i];
|
|
993
|
+
w1 = HITS[lab[v1]];
|
|
994
|
+
longcode = MASH(longcode,v1);
|
|
995
|
+
|
|
996
|
+
v2 = v1+1;
|
|
997
|
+
while (ptn[v2-1] > level && HITS[lab[v2]] == w1) ++v2;
|
|
998
|
+
|
|
999
|
+
if (ptn[v2-1] <= level) continue;
|
|
1000
|
+
w2 = NAUTY_INFINITY;
|
|
1001
|
+
v3 = j = v2;
|
|
1002
|
+
|
|
1003
|
+
do
|
|
1004
|
+
{
|
|
1005
|
+
lj = lab[j];
|
|
1006
|
+
w3 = HITS[lj];
|
|
1007
|
+
if (w3 == w1)
|
|
1008
|
+
{
|
|
1009
|
+
lab[j] = lab[v3];
|
|
1010
|
+
lab[v3] = lab[v2];
|
|
1011
|
+
lab[v2] = lj;
|
|
1012
|
+
++v2;
|
|
1013
|
+
++v3;
|
|
1014
|
+
}
|
|
1015
|
+
else if (w3 == w2)
|
|
1016
|
+
{
|
|
1017
|
+
lab[j] = lab[v3];
|
|
1018
|
+
lab[v3] = lj;
|
|
1019
|
+
++v3;
|
|
1020
|
+
}
|
|
1021
|
+
else if (w3 < w1)
|
|
1022
|
+
{
|
|
1023
|
+
lab[j] = lab[v2];
|
|
1024
|
+
lab[v2] = lab[v1];
|
|
1025
|
+
lab[v1] = lj;
|
|
1026
|
+
v3 = v2 + 1;
|
|
1027
|
+
v2 = v1 + 1;
|
|
1028
|
+
w2 = w1;
|
|
1029
|
+
w1 = w3;
|
|
1030
|
+
}
|
|
1031
|
+
else if (w3 < w2)
|
|
1032
|
+
{
|
|
1033
|
+
lab[j] = lab[v2];
|
|
1034
|
+
lab[v2] = lj;
|
|
1035
|
+
v3 = v2 + 1;
|
|
1036
|
+
w2 = w3;
|
|
1037
|
+
}
|
|
1038
|
+
} while (ptn[j++] > level);
|
|
1039
|
+
|
|
1040
|
+
longcode = MASH(longcode,w1);
|
|
1041
|
+
longcode = MASH(longcode,v2);
|
|
1042
|
+
if (j != v2) /* At least two fragments
|
|
1043
|
+
* v1..v2-1 = w1; v2..v3-1 = w2 */
|
|
1044
|
+
{
|
|
1045
|
+
if (v2 == v1+1)
|
|
1046
|
+
CELLSTART[lab[v1]] = n;
|
|
1047
|
+
|
|
1048
|
+
if (v3 == v2+1)
|
|
1049
|
+
CELLSTART[lab[v2]] = n;
|
|
1050
|
+
else
|
|
1051
|
+
for (k = v2; k < v3; ++k)
|
|
1052
|
+
CELLSTART[lab[k]] = v2;
|
|
1053
|
+
++*numcells;
|
|
1054
|
+
ptn[v2-1] = level;
|
|
1055
|
+
|
|
1056
|
+
if (j == v3)
|
|
1057
|
+
{
|
|
1058
|
+
/* Two fragments only */
|
|
1059
|
+
if (v2-v1 <= v3-v2 && !ISELEMENT(active,v1))
|
|
1060
|
+
{
|
|
1061
|
+
ADDELEMENT(active,v1);
|
|
1062
|
+
ACTIVE[nactive++] = v1;
|
|
1063
|
+
}
|
|
1064
|
+
else
|
|
1065
|
+
{
|
|
1066
|
+
ADDELEMENT(active,v2);
|
|
1067
|
+
ACTIVE[nactive++] = v2;
|
|
1068
|
+
}
|
|
1069
|
+
}
|
|
1070
|
+
else
|
|
1071
|
+
{
|
|
1072
|
+
/* Extra fragments: v3..j-1 > w2 */
|
|
1073
|
+
longcode = MASH(longcode,v3);
|
|
1074
|
+
sortindirect(lab+v3,HITS,j-v3);
|
|
1075
|
+
ACTIVE[nactive++] = v2;
|
|
1076
|
+
ADDELEMENT(active,v2);
|
|
1077
|
+
if (v2-v1 >= v3-v2)
|
|
1078
|
+
{
|
|
1079
|
+
bigpos = -1;
|
|
1080
|
+
bigsize = v2-v1;
|
|
1081
|
+
}
|
|
1082
|
+
else
|
|
1083
|
+
{
|
|
1084
|
+
bigpos = nactive-1;
|
|
1085
|
+
bigsize = v3-v2;
|
|
1086
|
+
longcode = MASH(longcode,bigsize);
|
|
1087
|
+
}
|
|
1088
|
+
for (k = v3-1; k < j-1;)
|
|
1089
|
+
{
|
|
1090
|
+
ptn[k] = level;
|
|
1091
|
+
++*numcells;
|
|
1092
|
+
l = k+1;
|
|
1093
|
+
ADDELEMENT(active,l);
|
|
1094
|
+
ACTIVE[nactive++] = l;
|
|
1095
|
+
w3 = HITS[lab[l]];
|
|
1096
|
+
longcode = MASH(longcode,w3);
|
|
1097
|
+
for (k = l; k < j-1
|
|
1098
|
+
&& HITS[lab[k+1]] == w3; ++k)
|
|
1099
|
+
CELLSTART[lab[k+1]] = l;
|
|
1100
|
+
size = k-l+1;
|
|
1101
|
+
if (size == 1)
|
|
1102
|
+
CELLSTART[lab[l]] = n;
|
|
1103
|
+
else
|
|
1104
|
+
{
|
|
1105
|
+
CELLSTART[lab[l]] = l;
|
|
1106
|
+
if (size > bigsize)
|
|
1107
|
+
{
|
|
1108
|
+
bigsize = size;
|
|
1109
|
+
bigpos = nactive-1;
|
|
1110
|
+
}
|
|
1111
|
+
}
|
|
1112
|
+
}
|
|
1113
|
+
|
|
1114
|
+
if (bigpos >= 0 && !ISELEMENT(active,v1))
|
|
1115
|
+
{
|
|
1116
|
+
DELELEMENT(active,ACTIVE[bigpos]);
|
|
1117
|
+
ADDELEMENT(active,v1);
|
|
1118
|
+
ACTIVE[bigpos] = v1;
|
|
1119
|
+
}
|
|
1120
|
+
}
|
|
1121
|
+
}
|
|
1122
|
+
}
|
|
1123
|
+
}
|
|
1124
|
+
}
|
|
1125
|
+
|
|
1126
|
+
longcode = MASH(longcode,*numcells);
|
|
1127
|
+
*code = CLEANUP(longcode);
|
|
1128
|
+
}
|
|
1129
|
+
|
|
1130
|
+
/*****************************************************************************
|
|
1131
|
+
* *
|
|
1132
|
+
* cheapautom_sg(ptn,level,digraph,n) returns TRUE if the partition at the *
|
|
1133
|
+
* specified level in the partition nest (lab,ptn) {lab is not needed here} *
|
|
1134
|
+
* satisfies a simple sufficient condition for its cells to be the orbits of *
|
|
1135
|
+
* some subgroup of the automorphism group. Otherwise it returns FALSE. *
|
|
1136
|
+
* It always returns FALSE if digraph!=FALSE. *
|
|
1137
|
+
* *
|
|
1138
|
+
* nauty assumes that this function will always return TRUE for any *
|
|
1139
|
+
* partition finer than one for which it returns TRUE. *
|
|
1140
|
+
* *
|
|
1141
|
+
*****************************************************************************/
|
|
1142
|
+
|
|
1143
|
+
boolean
|
|
1144
|
+
cheapautom_sg(int *ptn, int level, boolean digraph, int n)
|
|
1145
|
+
{
|
|
1146
|
+
int i,k,nnt;
|
|
1147
|
+
|
|
1148
|
+
if (digraph) return FALSE;
|
|
1149
|
+
|
|
1150
|
+
k = n;
|
|
1151
|
+
nnt = 0;
|
|
1152
|
+
for (i = 0; i < n; ++i)
|
|
1153
|
+
{
|
|
1154
|
+
--k;
|
|
1155
|
+
if (ptn[i] > level)
|
|
1156
|
+
{
|
|
1157
|
+
++nnt;
|
|
1158
|
+
while (ptn[++i] > level) {}
|
|
1159
|
+
}
|
|
1160
|
+
}
|
|
1161
|
+
|
|
1162
|
+
return (k <= nnt + 1 || k <= 4);
|
|
1163
|
+
}
|
|
1164
|
+
|
|
1165
|
+
/*****************************************************************************
|
|
1166
|
+
* *
|
|
1167
|
+
* bestcell_sg(g,lab,ptn,level,tc_level,m,n) returns the index in lab of *
|
|
1168
|
+
* the start of the "best non-singleton cell" for fixing. If there is no *
|
|
1169
|
+
* non-singleton cell it returns n. *
|
|
1170
|
+
* This implementation finds the first cell which is non-trivially joined *
|
|
1171
|
+
* to the greatest number of other cells, assuming equitability. *
|
|
1172
|
+
* This is not good for digraphs! *
|
|
1173
|
+
* *
|
|
1174
|
+
*****************************************************************************/
|
|
1175
|
+
|
|
1176
|
+
static int
|
|
1177
|
+
bestcell_sg(graph *g, int *lab, int *ptn, int level,
|
|
1178
|
+
int tc_level, int m, int n)
|
|
1179
|
+
{
|
|
1180
|
+
int nnt;
|
|
1181
|
+
int *d,*e;
|
|
1182
|
+
int i,k,di;
|
|
1183
|
+
int *work1b;
|
|
1184
|
+
int maxcnt;
|
|
1185
|
+
size_t *v,vi,j;
|
|
1186
|
+
|
|
1187
|
+
SG_VDE(g,v,d,e);
|
|
1188
|
+
|
|
1189
|
+
#if !MAXN
|
|
1190
|
+
DYNALLOC1(int,work1,work1_sz,n,"bestcell_sg");
|
|
1191
|
+
DYNALLOC1(int,work2,work2_sz,n,"bestcell_sg");
|
|
1192
|
+
DYNALLOC1(int,work3,work3_sz,n,"bestcell_sg");
|
|
1193
|
+
DYNALLOC1(int,work4,work4_sz,n,"bestcell_sg");
|
|
1194
|
+
#endif
|
|
1195
|
+
work1b = work1 + (n/2);
|
|
1196
|
+
#define START work1
|
|
1197
|
+
#define SIZE work1b
|
|
1198
|
+
#define NNTCELL work2
|
|
1199
|
+
#define HITS work3
|
|
1200
|
+
#define COUNT work4
|
|
1201
|
+
|
|
1202
|
+
/* find non-singleton cells: put starts in START[0..nnt-1],
|
|
1203
|
+
sizes in SIZE[0..nnt-1].
|
|
1204
|
+
Also NNTCELL[i] = n if {i} is a singelton, else index of
|
|
1205
|
+
nontriv cell containing i. */
|
|
1206
|
+
|
|
1207
|
+
i = nnt = 0;
|
|
1208
|
+
|
|
1209
|
+
while (i < n)
|
|
1210
|
+
{
|
|
1211
|
+
if (ptn[i] > level)
|
|
1212
|
+
{
|
|
1213
|
+
START[nnt] = i;
|
|
1214
|
+
j = i;
|
|
1215
|
+
do
|
|
1216
|
+
NNTCELL[lab[j]] = nnt;
|
|
1217
|
+
while (ptn[j++] > level);
|
|
1218
|
+
SIZE[nnt] = j-i;
|
|
1219
|
+
++nnt;
|
|
1220
|
+
i = j;
|
|
1221
|
+
}
|
|
1222
|
+
else
|
|
1223
|
+
{
|
|
1224
|
+
NNTCELL[lab[i]] = n;
|
|
1225
|
+
++i;
|
|
1226
|
+
}
|
|
1227
|
+
}
|
|
1228
|
+
|
|
1229
|
+
if (nnt == 0) return n;
|
|
1230
|
+
|
|
1231
|
+
/* set COUNT[i] to # non-trivial neighbours of n.s. cell i */
|
|
1232
|
+
|
|
1233
|
+
for (i = 0; i < nnt; ++i) HITS[i] = COUNT[i] = 0;
|
|
1234
|
+
|
|
1235
|
+
for (i = 0; i < nnt; ++i)
|
|
1236
|
+
{
|
|
1237
|
+
vi = v[lab[START[i]]];
|
|
1238
|
+
di = d[lab[START[i]]];
|
|
1239
|
+
|
|
1240
|
+
for (j = 0; j < di; ++j)
|
|
1241
|
+
{
|
|
1242
|
+
k = NNTCELL[e[vi+j]];
|
|
1243
|
+
if (k != n) ++HITS[k];
|
|
1244
|
+
}
|
|
1245
|
+
for (j = 0; j < di; ++j)
|
|
1246
|
+
{
|
|
1247
|
+
k = NNTCELL[e[vi+j]];
|
|
1248
|
+
if (k != n)
|
|
1249
|
+
{
|
|
1250
|
+
if (HITS[k] > 0 && HITS[k] < SIZE[k]) ++COUNT[i];
|
|
1251
|
+
HITS[k] = 0;
|
|
1252
|
+
}
|
|
1253
|
+
}
|
|
1254
|
+
}
|
|
1255
|
+
|
|
1256
|
+
/* find first greatest bucket value */
|
|
1257
|
+
|
|
1258
|
+
j = 0;
|
|
1259
|
+
maxcnt = COUNT[0];
|
|
1260
|
+
for (i = 1; i < nnt; ++i)
|
|
1261
|
+
if (COUNT[i] > maxcnt)
|
|
1262
|
+
{
|
|
1263
|
+
j = i;
|
|
1264
|
+
maxcnt = COUNT[i];
|
|
1265
|
+
}
|
|
1266
|
+
|
|
1267
|
+
return (int)START[j];
|
|
1268
|
+
}
|
|
1269
|
+
/*****************************************************************************
|
|
1270
|
+
* *
|
|
1271
|
+
* targetcell_sg(g,lab,ptn,level,tc_level,digraph,hint,m,n) returns the *
|
|
1272
|
+
* index in lab of the next cell to split. *
|
|
1273
|
+
* hint is a suggestion for the answer, which is obeyed if it is valid. *
|
|
1274
|
+
* Otherwise we use bestcell() up to tc_level and the first non-trivial *
|
|
1275
|
+
* cell after that. *
|
|
1276
|
+
* *
|
|
1277
|
+
*****************************************************************************/
|
|
1278
|
+
|
|
1279
|
+
int
|
|
1280
|
+
targetcell_sg(graph *g, int *lab, int *ptn, int level, int tc_level,
|
|
1281
|
+
boolean digraph, int hint, int m, int n)
|
|
1282
|
+
{
|
|
1283
|
+
int i;
|
|
1284
|
+
|
|
1285
|
+
if (hint >= 0 && ptn[hint] > level &&
|
|
1286
|
+
(hint == 0 || ptn[hint-1] <= level))
|
|
1287
|
+
return hint;
|
|
1288
|
+
else if (level <= tc_level)
|
|
1289
|
+
return bestcell_sg(g,lab,ptn,level,tc_level,m,n);
|
|
1290
|
+
else
|
|
1291
|
+
{
|
|
1292
|
+
for (i = 0; i < n && ptn[i] <= level; ++i) {}
|
|
1293
|
+
return (i == n ? 0 : i);
|
|
1294
|
+
}
|
|
1295
|
+
}
|
|
1296
|
+
|
|
1297
|
+
/*****************************************************************************
|
|
1298
|
+
* *
|
|
1299
|
+
* sortlists_sg(g) sorts the adjacency lists into numerical order *
|
|
1300
|
+
* *
|
|
1301
|
+
*****************************************************************************/
|
|
1302
|
+
|
|
1303
|
+
void
|
|
1304
|
+
sortlists_sg(sparsegraph *g)
|
|
1305
|
+
{
|
|
1306
|
+
int *d,*e;
|
|
1307
|
+
int n,i;
|
|
1308
|
+
size_t *v;
|
|
1309
|
+
sg_weight *wt;
|
|
1310
|
+
|
|
1311
|
+
SWG_VDE(g,v,d,e,wt);
|
|
1312
|
+
n = g->nv;
|
|
1313
|
+
|
|
1314
|
+
if (wt)
|
|
1315
|
+
{
|
|
1316
|
+
for (i = 0; i < n; ++i)
|
|
1317
|
+
if (d[i] > 1) sortweights(e+v[i],wt+v[i],d[i]);
|
|
1318
|
+
}
|
|
1319
|
+
else
|
|
1320
|
+
{
|
|
1321
|
+
for (i = 0; i < n; ++i)
|
|
1322
|
+
if (d[i] > 1) sortints(e+v[i],d[i]);
|
|
1323
|
+
}
|
|
1324
|
+
}
|
|
1325
|
+
|
|
1326
|
+
/*****************************************************************************
|
|
1327
|
+
* *
|
|
1328
|
+
* put_sg(f,sg,digraph,linelength) writes the sparse graph to file f using *
|
|
1329
|
+
* at most linelength characters per line. If digraph then all directed *
|
|
1330
|
+
* edges are written; else one v-w for w>=v is written. *
|
|
1331
|
+
* *
|
|
1332
|
+
*****************************************************************************/
|
|
1333
|
+
|
|
1334
|
+
void
|
|
1335
|
+
put_sg(FILE *f, sparsegraph *sg, boolean digraph, int linelength)
|
|
1336
|
+
{
|
|
1337
|
+
int *d,*e;
|
|
1338
|
+
int n,di;
|
|
1339
|
+
int i,curlen,slen;
|
|
1340
|
+
size_t *v,vi,j;
|
|
1341
|
+
char s[12];
|
|
1342
|
+
|
|
1343
|
+
SG_VDE(sg,v,d,e);
|
|
1344
|
+
n = sg->nv;
|
|
1345
|
+
|
|
1346
|
+
for (i = 0; i < n; ++i)
|
|
1347
|
+
{
|
|
1348
|
+
vi = v[i];
|
|
1349
|
+
di = d[i];
|
|
1350
|
+
if (di == 0) continue;
|
|
1351
|
+
slen = itos(i+labelorg,s);
|
|
1352
|
+
putstring(f,s);
|
|
1353
|
+
putstring(f," :");
|
|
1354
|
+
curlen = slen + 2;
|
|
1355
|
+
|
|
1356
|
+
for (j = 0; j < di; ++j)
|
|
1357
|
+
{
|
|
1358
|
+
if (!digraph && e[vi+j] < i) continue;
|
|
1359
|
+
slen = itos(e[vi+j]+labelorg,s);
|
|
1360
|
+
if (linelength && curlen + slen + 1 >= linelength)
|
|
1361
|
+
{
|
|
1362
|
+
putstring(f,"\n ");
|
|
1363
|
+
curlen = 2;
|
|
1364
|
+
}
|
|
1365
|
+
PUTC(' ',f);
|
|
1366
|
+
putstring(f,s);
|
|
1367
|
+
curlen += slen + 1;
|
|
1368
|
+
}
|
|
1369
|
+
PUTC('\n',f);
|
|
1370
|
+
}
|
|
1371
|
+
}
|
|
1372
|
+
|
|
1373
|
+
/*****************************************************************************
|
|
1374
|
+
* *
|
|
1375
|
+
* sg_to_nauty(sg,g,reqm,&m) creates a nauty-format graph from a sparse *
|
|
1376
|
+
* graph. reqm is the required m value (computed from n if reqm=0), and *
|
|
1377
|
+
* m is the actual value used. g is dynamically generated if NULL is given. *
|
|
1378
|
+
* A pointer to g is returned. *
|
|
1379
|
+
* *
|
|
1380
|
+
*****************************************************************************/
|
|
1381
|
+
|
|
1382
|
+
graph*
|
|
1383
|
+
sg_to_nauty(sparsegraph *sg, graph *g, int reqm, int *pm)
|
|
1384
|
+
{
|
|
1385
|
+
int *d,*e;
|
|
1386
|
+
int m,n,i,di;
|
|
1387
|
+
size_t *v,vi,j;
|
|
1388
|
+
set *gi;
|
|
1389
|
+
|
|
1390
|
+
SG_VDE(sg,v,d,e);
|
|
1391
|
+
n = sg->nv;
|
|
1392
|
+
if (reqm != 0 && reqm*WORDSIZE < n)
|
|
1393
|
+
{
|
|
1394
|
+
fprintf(ERRFILE,"sg_to_nauty: reqm is impossible\n");
|
|
1395
|
+
exit(1);
|
|
1396
|
+
}
|
|
1397
|
+
|
|
1398
|
+
if (reqm != 0) m = reqm;
|
|
1399
|
+
else m = (n+WORDSIZE-1)/WORDSIZE;
|
|
1400
|
+
|
|
1401
|
+
*pm = m;
|
|
1402
|
+
|
|
1403
|
+
if (g == NULL)
|
|
1404
|
+
{
|
|
1405
|
+
if ((g = (graph*)ALLOCS(n,m*sizeof(graph))) == NULL)
|
|
1406
|
+
{
|
|
1407
|
+
fprintf(ERRFILE,"sg_to_nauty: malloc failed\n");
|
|
1408
|
+
exit(1);
|
|
1409
|
+
}
|
|
1410
|
+
}
|
|
1411
|
+
|
|
1412
|
+
for (i = 0, gi = g; i < n; ++i, gi += m)
|
|
1413
|
+
{
|
|
1414
|
+
vi = v[i];
|
|
1415
|
+
di = d[i];
|
|
1416
|
+
EMPTYSET(gi,m);
|
|
1417
|
+
for (j = 0; j < di; ++j) ADDELEMENT(gi,e[vi+j]);
|
|
1418
|
+
}
|
|
1419
|
+
|
|
1420
|
+
return g;
|
|
1421
|
+
}
|
|
1422
|
+
|
|
1423
|
+
/*****************************************************************************
|
|
1424
|
+
* *
|
|
1425
|
+
* copy_sg(sg1,sg2) makes a copy of sg1 into sg2. *
|
|
1426
|
+
* If sg2 is not NULL, it is assumed that the vlen,dlen,elen fields are *
|
|
1427
|
+
* correct and v,d,e are dynamically allocated (or NULL); they are *
|
|
1428
|
+
* reallocated if necessary. If sg2==NULL, a new structure is allocated. *
|
|
1429
|
+
* A pointer to the copy is returned. *
|
|
1430
|
+
* The new graph e component is the same, no compression is done. *
|
|
1431
|
+
* *
|
|
1432
|
+
*****************************************************************************/
|
|
1433
|
+
|
|
1434
|
+
sparsegraph*
|
|
1435
|
+
copy_sg(sparsegraph *sg1, sparsegraph *sg2)
|
|
1436
|
+
{
|
|
1437
|
+
int *d1,*e1,*d2,*e2;
|
|
1438
|
+
int i,n;
|
|
1439
|
+
size_t *v1,*v2,k;
|
|
1440
|
+
sg_weight *wt1,*wt2;
|
|
1441
|
+
|
|
1442
|
+
if (!sg2)
|
|
1443
|
+
{
|
|
1444
|
+
if ((sg2 = (sparsegraph*)ALLOCS(1,sizeof(sparsegraph))) == NULL)
|
|
1445
|
+
{
|
|
1446
|
+
fprintf(ERRFILE,"copy_sg: malloc failed\n");
|
|
1447
|
+
exit(1);
|
|
1448
|
+
}
|
|
1449
|
+
SG_INIT(*sg2);
|
|
1450
|
+
}
|
|
1451
|
+
|
|
1452
|
+
SWG_VDE(sg1,v1,d1,e1,wt1);
|
|
1453
|
+
|
|
1454
|
+
n = sg1->nv;
|
|
1455
|
+
|
|
1456
|
+
k = 0;
|
|
1457
|
+
for (i = 0; i < n; ++i)
|
|
1458
|
+
if (v1[i]+d1[i]>k) k = v1[i] + d1[i];
|
|
1459
|
+
|
|
1460
|
+
if (wt1)
|
|
1461
|
+
SWG_ALLOC(*sg2,n,k,"copy_sg malloc");
|
|
1462
|
+
else
|
|
1463
|
+
{
|
|
1464
|
+
SG_ALLOC(*sg2,n,k,"copy_sg malloc");
|
|
1465
|
+
DYNFREE(sg2->w,sg2->wlen);
|
|
1466
|
+
}
|
|
1467
|
+
SWG_VDE(sg2,v2,d2,e2,wt2);
|
|
1468
|
+
|
|
1469
|
+
sg2->nv = n;
|
|
1470
|
+
sg2->nde = sg1->nde;
|
|
1471
|
+
memcpy(v2,v1,n*sizeof(size_t));
|
|
1472
|
+
memcpy(d2,d1,n*sizeof(int));
|
|
1473
|
+
memcpy(e2,e1,k*sizeof(int));
|
|
1474
|
+
if (wt1) memcpy(wt2,wt1,k*sizeof(sg_weight));
|
|
1475
|
+
|
|
1476
|
+
return sg2;
|
|
1477
|
+
}
|
|
1478
|
+
|
|
1479
|
+
/*****************************************************************************
|
|
1480
|
+
* *
|
|
1481
|
+
* nauty_to_sg(g,sg,m,n) creates a sparse graph from a nauty format graph *
|
|
1482
|
+
* If sg is not NULL, it is assumed that the vlen,dlen,elen fields are *
|
|
1483
|
+
* correct and v,d,e are dynamically allocated (or NULL); they are *
|
|
1484
|
+
* reallocated if necessary. If sg==NULL, a new structure is allocated. *
|
|
1485
|
+
* A pointer to the sparse graph is returned. *
|
|
1486
|
+
* *
|
|
1487
|
+
*****************************************************************************/
|
|
1488
|
+
|
|
1489
|
+
sparsegraph*
|
|
1490
|
+
nauty_to_sg(graph *g, sparsegraph *sg, int m, int n)
|
|
1491
|
+
{
|
|
1492
|
+
int *d,*e;
|
|
1493
|
+
int i,k;
|
|
1494
|
+
set *gi;
|
|
1495
|
+
size_t j,*v,nde;
|
|
1496
|
+
|
|
1497
|
+
if (!sg)
|
|
1498
|
+
{
|
|
1499
|
+
if ((sg = (sparsegraph*)ALLOCS(1,sizeof(sparsegraph))) == NULL)
|
|
1500
|
+
{
|
|
1501
|
+
fprintf(ERRFILE,"nauty_to_sg: malloc failed\n");
|
|
1502
|
+
exit(1);
|
|
1503
|
+
}
|
|
1504
|
+
SG_INIT(*sg);
|
|
1505
|
+
}
|
|
1506
|
+
|
|
1507
|
+
SETSIZE(nde,g,(size_t)m*(size_t)n);
|
|
1508
|
+
|
|
1509
|
+
sg->nv = n;
|
|
1510
|
+
sg->nde = nde;
|
|
1511
|
+
|
|
1512
|
+
SG_ALLOC(*sg,n,nde,"nauty_to_sg");
|
|
1513
|
+
|
|
1514
|
+
SG_VDE(sg,v,d,e);
|
|
1515
|
+
|
|
1516
|
+
j = 0;
|
|
1517
|
+
for (i = 0, gi = g; i < n; ++i, gi += m)
|
|
1518
|
+
{
|
|
1519
|
+
v[i] = j;
|
|
1520
|
+
for (k = -1; (k = nextelement(gi,m,k)) >= 0; )
|
|
1521
|
+
e[j++] = k;
|
|
1522
|
+
d[i] = j - v[i];
|
|
1523
|
+
}
|
|
1524
|
+
|
|
1525
|
+
return sg;
|
|
1526
|
+
}
|
|
1527
|
+
|
|
1528
|
+
/*****************************************************************************
|
|
1529
|
+
* *
|
|
1530
|
+
* distances_sg() assigns to each vertex v a value depending on the number *
|
|
1531
|
+
* of vertices at each distance from v, and what cells they lie in. *
|
|
1532
|
+
* If we find any cell which is split in this manner, we don't try any *
|
|
1533
|
+
* further cells. *
|
|
1534
|
+
* *
|
|
1535
|
+
*****************************************************************************/
|
|
1536
|
+
|
|
1537
|
+
void
|
|
1538
|
+
distances_sg(graph *g, int *lab, int *ptn, int level, int numcells, int tvpos,
|
|
1539
|
+
int *invar, int invararg, boolean digraph, int m, int n)
|
|
1540
|
+
{
|
|
1541
|
+
int *d,*e;
|
|
1542
|
+
int i,k,dlim,wt;
|
|
1543
|
+
int di;
|
|
1544
|
+
int cell1,cell2,iv,liv,kcode;
|
|
1545
|
+
int head,tail;
|
|
1546
|
+
long longcode;
|
|
1547
|
+
size_t *v,vi,j;
|
|
1548
|
+
boolean success;
|
|
1549
|
+
|
|
1550
|
+
SG_VDE(g,v,d,e);
|
|
1551
|
+
|
|
1552
|
+
#if !MAXN
|
|
1553
|
+
DYNALLOC1(int,work1,work1_sz,n,"distances_sg");
|
|
1554
|
+
DYNALLOC1(int,work4,work4_sz,n,"distances_sg");
|
|
1555
|
+
DYNALLOC1(int,work3,work3_sz,n,"distances_sg");
|
|
1556
|
+
#endif
|
|
1557
|
+
#define CELLCODE work1
|
|
1558
|
+
#define QUEUE work4
|
|
1559
|
+
#define DIST work3
|
|
1560
|
+
|
|
1561
|
+
for (i = n; --i >= 0;) invar[i] = 0;
|
|
1562
|
+
|
|
1563
|
+
wt = 1;
|
|
1564
|
+
for (i = 0; i < n; ++i)
|
|
1565
|
+
{
|
|
1566
|
+
CELLCODE[lab[i]] = FUZZ1(wt);
|
|
1567
|
+
if (ptn[i] <= level) ++wt;
|
|
1568
|
+
}
|
|
1569
|
+
|
|
1570
|
+
if (invararg > n || invararg == 0) dlim = n;
|
|
1571
|
+
else dlim = invararg+1;
|
|
1572
|
+
|
|
1573
|
+
success = FALSE;
|
|
1574
|
+
for (cell1 = 0; cell1 < n; cell1 = cell2 + 1)
|
|
1575
|
+
{
|
|
1576
|
+
for (cell2 = cell1; ptn[cell2] > level; ++cell2) {}
|
|
1577
|
+
if (cell2 == cell1) continue;
|
|
1578
|
+
|
|
1579
|
+
for (iv = cell1; iv <= cell2; ++iv)
|
|
1580
|
+
{
|
|
1581
|
+
liv = lab[iv];
|
|
1582
|
+
QUEUE[0] = liv;
|
|
1583
|
+
DIST[liv] = 0;
|
|
1584
|
+
RESETMARKS1;
|
|
1585
|
+
MARK1(liv);
|
|
1586
|
+
longcode = 0;
|
|
1587
|
+
head = 0;
|
|
1588
|
+
tail = 1;
|
|
1589
|
+
|
|
1590
|
+
while (tail < n && head < tail)
|
|
1591
|
+
{
|
|
1592
|
+
i = QUEUE[head++];
|
|
1593
|
+
if (DIST[i] >= dlim) break;
|
|
1594
|
+
vi = v[i];
|
|
1595
|
+
di = d[i];
|
|
1596
|
+
|
|
1597
|
+
for (j = 0; j < di; ++j)
|
|
1598
|
+
{
|
|
1599
|
+
k = e[vi+j];
|
|
1600
|
+
if (ISNOTMARKED1(k))
|
|
1601
|
+
{
|
|
1602
|
+
MARK1(k);
|
|
1603
|
+
DIST[k] = DIST[i] + 1;
|
|
1604
|
+
kcode = DIST[k]+CELLCODE[k];
|
|
1605
|
+
ACCUM(longcode,FUZZ1(kcode));
|
|
1606
|
+
QUEUE[tail++] = k;
|
|
1607
|
+
}
|
|
1608
|
+
}
|
|
1609
|
+
}
|
|
1610
|
+
invar[liv] = CLEANUP(longcode);
|
|
1611
|
+
if (invar[liv] != invar[lab[cell1]]) success = TRUE;
|
|
1612
|
+
}
|
|
1613
|
+
if (success) break;
|
|
1614
|
+
}
|
|
1615
|
+
}
|
|
1616
|
+
|
|
1617
|
+
/*****************************************************************************
|
|
1618
|
+
* *
|
|
1619
|
+
* adjacencies_sg() assigns to each vertex v a code depending on which cells *
|
|
1620
|
+
* it is joined to and from, and how many times. It is intended to provide *
|
|
1621
|
+
* better partitioning that the normal refinement routine for digraphs. *
|
|
1622
|
+
* It will not help with undirected graphs in nauty at all. *
|
|
1623
|
+
* *
|
|
1624
|
+
*****************************************************************************/
|
|
1625
|
+
|
|
1626
|
+
void
|
|
1627
|
+
adjacencies_sg(graph *g, int *lab, int *ptn, int level, int numcells,
|
|
1628
|
+
int tvpos, int *invar, int invararg, boolean digraph,
|
|
1629
|
+
int m, int n)
|
|
1630
|
+
{
|
|
1631
|
+
int *d,*e;
|
|
1632
|
+
int vwt,wwt;
|
|
1633
|
+
int *ei,di,i;
|
|
1634
|
+
size_t *v,j;
|
|
1635
|
+
|
|
1636
|
+
SG_VDE(g,v,d,e);
|
|
1637
|
+
|
|
1638
|
+
#if !MAXN
|
|
1639
|
+
DYNALLOC1(int,work2,work2_sz,n,"adjacencies_sg");
|
|
1640
|
+
#endif
|
|
1641
|
+
|
|
1642
|
+
vwt = 1;
|
|
1643
|
+
for (i = 0; i < n; ++i)
|
|
1644
|
+
{
|
|
1645
|
+
work2[lab[i]] = vwt;
|
|
1646
|
+
if (ptn[i] <= level) ++vwt;
|
|
1647
|
+
invar[i] = 0;
|
|
1648
|
+
}
|
|
1649
|
+
|
|
1650
|
+
for (i = 0; i < n; ++i)
|
|
1651
|
+
{
|
|
1652
|
+
vwt = FUZZ1(work2[i]);
|
|
1653
|
+
wwt = 0;
|
|
1654
|
+
di = d[i];
|
|
1655
|
+
ei = e + v[i];
|
|
1656
|
+
for (j = 0; j < di; ++j)
|
|
1657
|
+
{
|
|
1658
|
+
ACCUM(wwt,FUZZ2(work2[ei[j]]));
|
|
1659
|
+
ACCUM(invar[ei[j]],vwt);
|
|
1660
|
+
}
|
|
1661
|
+
ACCUM(invar[i],wwt);
|
|
1662
|
+
}
|
|
1663
|
+
}
|
|
1664
|
+
|
|
1665
|
+
/*****************************************************************************
|
|
1666
|
+
* *
|
|
1667
|
+
* sparsenauty(g,lab,ptn,orbits,&options,&stats,h) *
|
|
1668
|
+
* is a slightly simplified interface to nauty(). It allocates enough *
|
|
1669
|
+
* workspace for 500 automorphisms and checks that the sparsegraph dispatch *
|
|
1670
|
+
* vector is in use. *
|
|
1671
|
+
* *
|
|
1672
|
+
*****************************************************************************/
|
|
1673
|
+
|
|
1674
|
+
void
|
|
1675
|
+
sparsenauty(sparsegraph *sg, int *lab, int *ptn, int *orbits,
|
|
1676
|
+
optionblk *options, statsblk *stats, sparsegraph *h)
|
|
1677
|
+
{
|
|
1678
|
+
int m,n;
|
|
1679
|
+
boolean digraph;
|
|
1680
|
+
int i,*d,*e,*ei,*eilim;
|
|
1681
|
+
size_t *v;
|
|
1682
|
+
|
|
1683
|
+
if (options->dispatch != &dispatch_sparse)
|
|
1684
|
+
{
|
|
1685
|
+
fprintf(ERRFILE,"Error: sparsenauty() needs standard options block\n");
|
|
1686
|
+
exit(1);
|
|
1687
|
+
}
|
|
1688
|
+
|
|
1689
|
+
n = sg->nv;
|
|
1690
|
+
m = SETWORDSNEEDED(n);
|
|
1691
|
+
|
|
1692
|
+
digraph = options->digraph;
|
|
1693
|
+
if (!digraph)
|
|
1694
|
+
{
|
|
1695
|
+
SG_VDE(sg,v,d,e);
|
|
1696
|
+
for (i = 0; i < n; ++i)
|
|
1697
|
+
{
|
|
1698
|
+
eilim = e + (v[i] + d[i]);
|
|
1699
|
+
for (ei = e+v[i]; ei < eilim; ++ei) if (*ei == i) break;
|
|
1700
|
+
if (ei < eilim) break;
|
|
1701
|
+
}
|
|
1702
|
+
if (i < n) options->digraph = TRUE;
|
|
1703
|
+
}
|
|
1704
|
+
|
|
1705
|
+
#if !MAXN
|
|
1706
|
+
/* Don't increase 2*500*m in the following without also increasing
|
|
1707
|
+
the static decalaration of snwork[] above. */
|
|
1708
|
+
DYNALLOC1(set,snwork,snwork_sz,2*500*m,"densenauty malloc");
|
|
1709
|
+
#endif
|
|
1710
|
+
|
|
1711
|
+
nauty((graph*)sg,lab,ptn,NULL,orbits,options,stats,
|
|
1712
|
+
snwork,2*500*m,m,n,(graph*)h);
|
|
1713
|
+
options->digraph = digraph;
|
|
1714
|
+
}
|
|
1715
|
+
|
|
1716
|
+
/*****************************************************************************
|
|
1717
|
+
* *
|
|
1718
|
+
* nausparse_check() checks that this file is compiled compatibly with the *
|
|
1719
|
+
* given parameters. If not, call exit(1). *
|
|
1720
|
+
* *
|
|
1721
|
+
*****************************************************************************/
|
|
1722
|
+
|
|
1723
|
+
void
|
|
1724
|
+
nausparse_check(int wordsize, int m, int n, int version)
|
|
1725
|
+
{
|
|
1726
|
+
if (wordsize != WORDSIZE)
|
|
1727
|
+
{
|
|
1728
|
+
fprintf(ERRFILE,"Error: WORDSIZE mismatch in nausparse.c\n");
|
|
1729
|
+
exit(1);
|
|
1730
|
+
}
|
|
1731
|
+
|
|
1732
|
+
#if MAXN
|
|
1733
|
+
if (m > MAXM)
|
|
1734
|
+
{
|
|
1735
|
+
fprintf(ERRFILE,"Error: MAXM inadequate in nausparse.c\n");
|
|
1736
|
+
exit(1);
|
|
1737
|
+
}
|
|
1738
|
+
|
|
1739
|
+
if (n > MAXN)
|
|
1740
|
+
{
|
|
1741
|
+
fprintf(ERRFILE,"Error: MAXN inadequate in nausparse.c\n");
|
|
1742
|
+
exit(1);
|
|
1743
|
+
}
|
|
1744
|
+
#endif
|
|
1745
|
+
|
|
1746
|
+
if (version < NAUTYREQUIRED)
|
|
1747
|
+
{
|
|
1748
|
+
fprintf(ERRFILE,"Error: nausparse.c version mismatch\n");
|
|
1749
|
+
exit(1);
|
|
1750
|
+
}
|
|
1751
|
+
}
|
|
1752
|
+
|
|
1753
|
+
/*****************************************************************************
|
|
1754
|
+
* *
|
|
1755
|
+
* nausparse_freedyn() - free the dynamic memory in this module *
|
|
1756
|
+
* *
|
|
1757
|
+
*****************************************************************************/
|
|
1758
|
+
|
|
1759
|
+
void
|
|
1760
|
+
nausparse_freedyn(void)
|
|
1761
|
+
{
|
|
1762
|
+
#if !MAXN
|
|
1763
|
+
DYNFREE(vmark1,vmark1_sz);
|
|
1764
|
+
DYNFREE(vmark2,vmark2_sz);
|
|
1765
|
+
DYNFREE(work1,work1_sz);
|
|
1766
|
+
DYNFREE(work2,work2_sz);
|
|
1767
|
+
DYNFREE(work3,work3_sz);
|
|
1768
|
+
DYNFREE(work4,work4_sz);
|
|
1769
|
+
DYNFREE(snwork,snwork_sz);
|
|
1770
|
+
#endif
|
|
1771
|
+
}
|