Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4464ef was 9291d04, checked in by Frederik Heber <heber@…>, 12 years ago |
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Split saturation with hydrogen of treatment of hydrogen.
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-
Property mode
set to
100644
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File size:
1.2 KB
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| 1 | /*
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| 2 | * BondsPerShortestPath.hpp
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| 3 | *
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| 4 | * Created on: Oct 18, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BONDSPERSHORTESTPATH_HPP_
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| 9 | #define BONDSPERSHORTESTPATH_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include "Bond/bond.hpp"
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| 17 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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| 18 |
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| 19 | #include <list>
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| 20 | #include <vector>
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| 21 |
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| 22 | class atom;
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| 23 | class KeySet;
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| 24 |
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| 25 | class BondsPerShortestPath
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| 26 | {
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| 27 | public:
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| 28 | explicit BondsPerShortestPath(int _Order);
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| 29 | ~BondsPerShortestPath();
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| 30 |
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| 31 | void InitialiseSPList();
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| 32 | void FreeSPList();
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| 33 | void SetSPList(atom *_Root);
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| 34 | void ResetSPList();
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| 35 | void FillSPListandLabelVertices(int _RootKeyNr, KeySet &RestrictedKeySet, const enum HydrogenTreatment treatment);
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| 36 | void OutputSPList();
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| 37 | int CountNumbersInBondsList();
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| 38 |
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| 39 | int getOrder() const;
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| 40 |
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| 41 | typedef std::list<bond::ptr> BondsPerSP;
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| 42 | typedef std::vector< BondsPerSP > AllSPBonds;
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| 43 |
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| 44 | int *BondsPerSPCount;
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| 45 | AllSPBonds BondsPerSPList;
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| 46 |
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| 47 | private:
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| 48 | //!> bond order (limits BFS exploration and "number of digits" in power set generation
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| 49 | int Order;
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| 50 | };
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| 51 |
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| 52 | /** Getter for BondsPerShortestPath::Order.
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| 53 | *
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| 54 | * @return returns BondsPerShortestPath::Order
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| 55 | */
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| 56 | #ifdef HAVE_INLINE
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| 57 | inline
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| 58 | #endif
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| 59 | int BondsPerShortestPath::getOrder() const
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| 60 | {
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| 61 | return Order;
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| 62 | }
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| 63 |
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| 64 |
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| 65 | #endif /* BONDSPERSHORTESTPATH_HPP_ */
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