Changeset fe0cb8 for src/Graph/CyclicStructureAnalysis.hpp
- Timestamp:
- Oct 14, 2013, 11:42:03 PM (11 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- adb51ab
- Parents:
- 8dbcaf
- git-author:
- Frederik Heber <heber@…> (09/25/13 08:49:20)
- git-committer:
- Frederik Heber <heber@…> (10/14/13 23:42:03)
- File:
-
- 1 edited
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src/Graph/CyclicStructureAnalysis.hpp
r8dbcaf rfe0cb8 16 16 #include <deque> 17 17 #include <map> 18 #include <vector> 18 19 19 20 #include "Bond/bond.hpp" 20 21 #include "Bond/GraphEdge.hpp" 22 #include "Fragmentation/KeySet.hpp" 21 23 #include "Fragmentation/HydrogenSaturation_enum.hpp" 22 24 #include "Helpers/defs.hpp" … … 29 31 { 30 32 public: 33 //!> typedef for specifying a cycle 34 typedef KeySet cycle_t; 35 //!> typedef for specifying many cycles 36 typedef std::vector< cycle_t > cycles_t; 37 31 38 explicit CyclicStructureAnalysis(const enum HydrogenTreatment _treatment); 32 39 ~CyclicStructureAnalysis(); … … 37 44 const std::map<atomId_t, int >& getMinimumRingSize() const; 38 45 46 /** Getter for all found cycles. 47 * 48 */ 49 cycles_t getAllCycles() const { 50 return allcycles; 51 } 52 39 53 private: 54 40 55 // init or reset 41 56 void InitNode(atomId_t atom_id); … … 59 74 atom *Root; 60 75 76 //!> container for all found cycles, note that these are global ids 77 cycles_t allcycles; 78 61 79 //!> whether to treat hydrogen special or not 62 80 const enum HydrogenTreatment treatment;
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