source: src/Fragmentation/UniqueFragments.hpp@ bc069f

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 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_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since bc069f was d760bb, checked in by Frederik Heber <heber@…>, 12 years ago

REFACTOR: PowerSetGenerator now creates all orders in one go, not limited to one by one increments.

  • atom_bondedparticle's MaxOrder is not a bool but an int containing the desired final order set by CheckOrderAtSite and compared to AdaptiveOrder to obtain its old meaning.
  • UniqueFragments now contains a vector of n Graphs to place n-body fragments in that are later combined. Also, cleaned up a lot of old functions and merged stuff into cstor. FreeAllOrdersList() and CombineAllOrderListIntoOne() have been adapted accordingly.
  • Fragmentation::FragmentBOSSANOVA now uses fully again FragmentLowerOrdersList which now has the above n slots to place n-body fragments in and which is passed by ref to UniqueFragments.
  • SPFragmentGenerator now always stores the current fragment, only in a specific slot in UniqueFragment's Graphs, and it recurses if there are enough SP levels and plces left.
  • FIX: BondsPerShortestPath properly prints and informs about resetting the path list.
  • We checked extra that BondFragments come out exactly as before (same order because of the Graph being a map naturally). The only difference is the OrderAtSite file which now has more than 0/1 values in the second entry.
  • Property mode set to 100644
File size: 830 bytes
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 <vector>
17
18class atom;
[dadc74]19class Graph;
20class KeySet;
[a03d25]21
22/** Structure containing all values in power set combination generation.
23 */
24class UniqueFragments
25{
26public:
[d760bb]27 UniqueFragments(
28 double _TEFactor,
29 std::vector<Graph*> &Leaflets,
30 atom *_Root);
[a03d25]31 ~UniqueFragments();
32
[d760bb]33 void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
[a03d25]34 void Cleanup();
35
[212c179]36 atom * const getRoot() const;
[23fb72]37 void setRoot(atom *_root);
38
[f6d1d0]39 KeySet *FragmentSet;
40 int FragmentCounter;
[23fb72]41
42private:
43 atom *Root;
[212c179]44 double TEFactor;
[d760bb]45 std::vector<Graph*> &Leaflets;
[a03d25]46};
47
48
49#endif /* UNIQUEFRAGMENTS_HPP_ */
Note: See TracBrowser for help on using the repository browser.