Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
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
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Last change
on this file since 536b13 was aa91de0, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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FIX: size_t definition missing and other fixes.
- cstddef defines both size_t and NULL.
- also string include missing.
- this is in preparation for removing MemDebug include.
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Property mode
set to
100644
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File size:
849 bytes
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| 1 | /*
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| 2 | * UniqueFragments.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 UNIQUEFRAGMENTS_HPP_
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| 9 | #define UNIQUEFRAGMENTS_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 <cstddef>
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| 17 | #include <vector>
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| 18 |
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| 19 | class atom;
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| 20 | class Graph;
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| 21 | class KeySet;
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| 22 |
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| 23 | /** Structure containing all values in power set combination generation.
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| 24 | */
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| 25 | class UniqueFragments
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| 26 | {
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| 27 | public:
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| 28 | UniqueFragments(
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| 29 | double _TEFactor,
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| 30 | std::vector<Graph*> &Leaflets,
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| 31 | atom *_Root);
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| 32 | ~UniqueFragments();
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| 33 |
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| 34 | void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
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| 35 | void Cleanup();
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| 36 |
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| 37 | atom * const getRoot() const;
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| 38 | void setRoot(atom *_root);
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| 39 |
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| 40 | KeySet *FragmentSet;
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| 41 | int FragmentCounter;
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| 42 |
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| 43 | private:
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| 44 | atom *Root;
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| 45 | double TEFactor;
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| 46 | std::vector<Graph*> &Leaflets;
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| 47 | };
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| 48 |
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| 49 |
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| 50 | #endif /* UNIQUEFRAGMENTS_HPP_ */
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