source: src/Fragmentation/UniqueFragments.hpp@ f6d1d0

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
Last change on this file since f6d1d0 was f6d1d0, checked in by Frederik Heber <heber@…>, 13 years ago

Made some member variable of UniqueFragments private.
  • Property mode set to 100644
File size: 1.2 KB
RevLine 
[a03d25]1/*
2 * UniqueFragments.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef UNIQUEFRAGMENTS_HPP_
9#define UNIQUEFRAGMENTS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <list>
17#include <vector>
18
19#include "graph.hpp"
20
21class atom;
22class bond;
23class config;
24
25/** Structure containing all values in power set combination generation.
26 */
27class UniqueFragments
28{
29public:
30 UniqueFragments();
31 ~UniqueFragments();
32
33 typedef std::list<bond*> BondsPerSP;
34 typedef std::vector< BondsPerSP > AllSPBonds;
35
36 void InsertFragmentIntoGraph(); // Insert a KeySet into a Graph
37 void InitialiseSPList(int Order);
38 void FreeSPList(int Order);
39 void SetSPList(int Order);
40 void ResetSPList(int Order);
41 void FillSPListandLabelVertices(int Order, KeySet &RestrictedKeySet);
42 void OutputSPList(int Order);
43 int CountNumbersInBondsList(int Order);
44 void Init(atom *_Root, size_t AtomCount);
45 void Cleanup();
46
[f6d1d0]47 atom *Root;
48 KeySet *FragmentSet;
49 int FragmentCounter;
50 int *BondsPerSPCount;
51 double TEFactor;
52 Graph *Leaflet;
53 AllSPBonds BondsPerSPList;
54
[a03d25]55private:
[f6d1d0]56 config *configuration;
57 int ANOVAOrder;
58 int CurrentIndex;
59 int *ShortestPathList;
60 bool **UsedList;
[a03d25]61};
62
63
64#endif /* UNIQUEFRAGMENTS_HPP_ */
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