Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
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
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
|
Last change
on this file since 3aa204 was f01769, checked in by Frederik Heber <heber@…>, 10 years ago |
|
Replaced World::getAtom() wherever possible by const version.
- some AtomSet member functions now have const atom ptr instead of atom ptr.
- molecule can return const and non-const AtomSet.
- added FromIdToConstAtom to allow iterate through atoms in molecule (which
are stored by id, not by ptr) in const fashion.
- in molecule::isInMolecule() is now const, ::CopyMolecule..() is non-const
(because copying involves father atom who is stored non-const).
|
-
Property mode
set to
100644
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File size:
1.2 KB
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| Rev | Line | |
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| [2d4334] | 1 | /*
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| 2 | * BuildInducedSubgraph.hpp
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| 3 | *
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| 4 | * Created on: Mar 3, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BUILDINDUCEDSUBGRAPH_HPP_
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| 9 | #define BUILDINDUCEDSUBGRAPH_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 <map>
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| 17 |
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| 18 | class atom;
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| 19 | class molecule;
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| 20 |
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| 21 | class BuildInducedSubgraph
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| 22 | {
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| 23 | public:
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| [f01769] | 24 | BuildInducedSubgraph(molecule * const _Son, molecule * const _Father);
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| [2d4334] | 25 | ~BuildInducedSubgraph();
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| 26 |
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| 27 | /** Adds bond structure to this molecule from \a Father molecule.
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| 28 | * This basically causes this molecule to become an induced subgraph of the \a Father, i.e. for every bond in Father
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| 29 | * with end points present in this molecule, bond is created in this molecule.
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| 30 | * Special care was taken to ensure that this is of complexity O(N), where N is the \a Father's molecule::AtomCount.
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| 31 | * \param *Father father molecule
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| 32 | * \return true - is induced subgraph, false - there are atoms with fathers not in \a Father
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| 33 | * \todo not checked, not fully working probably
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| 34 | */
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| 35 | bool operator()();
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| 36 |
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| 37 |
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| 38 | private:
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| 39 | std::map<atom *, atom*> ParentList;
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| 40 | molecule * const Son;
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| [f01769] | 41 | molecule * const Father;
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| [2d4334] | 42 |
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| 43 | void FillParentList();
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| 44 | bool CreateBondsFromParent();
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| 45 | };
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| 46 |
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| 47 | #endif /* BUILDINDUCEDSUBGRAPH_HPP_ */
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