source: src/Fragmentation/Fragmentation.hpp@ b4f72c

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 Candidate_v1.7.0 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 b4f72c was ca8bea, checked in by Frederik Heber <heber@…>, 13 years ago

ExportGraph_ToFiles performs now the storing of the generated Graph to files.

  • FragmentMolecule now fills an internal graph.
  • ExportGraph_ToFiles gets graph in cstor and writes the contained KeySets to file on call of operator().
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * Fragmentation.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef FRAGMENTATION_HPP_
9#define FRAGMENTATION_HPP_
10
11
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "Graph/DepthFirstSearchAnalysis.hpp"
17
18#include "Fragmentation/fragmentation_helpers.hpp"
19#include "Fragmentation/Graph.hpp"
20#include "Fragmentation/HydrogenSaturation_enum.hpp"
21#include "types.hpp"
22
23#include <map>
24#include <string>
25#include <vector>
26
27class atom;
28class AtomMask_t;
29class CheckAgainstAdjacencyFile;
30class KeySet;
31class molecule;
32
33class Fragmentation
34{
35public:
36 Fragmentation(molecule *_mol, CheckAgainstAdjacencyFile &_FileChecker, const enum HydrogenSaturation _saturation);
37 ~Fragmentation();
38
39 int FragmentMolecule(const std::vector<atomId_t> &atomids, int Order, std::string prefix, DepthFirstSearchAnalysis &DFS);
40
41 const Graph& getGraph() const {
42 return TotalGraph;
43 }
44
45private:
46
47 void FragmentBOSSANOVA(molecule *mol, Graph &FragmentList, KeyStack &RootStack);
48 int GuesstimateFragmentCount(int order);
49
50 // order at site
51 bool CheckOrderAtSite(AtomMask_t &AtomMask, const Graph &GlobalKeySetList, int Order, std::string path, bool LoopDoneAlready);
52 bool StoreOrderAtSiteFile(std::string &path);
53 bool ParseOrderAtSiteFromFile(const std::vector<atomId_t> &atomids, std::string &path);
54
55 // storing fragments
56 void FillRootStackForSubgraphs(KeyStack &RootStack, const AtomMask_t &AtomMask);
57 bool AssignKeySetsToFragment(Graph &KeySetList, ListOfLocalAtoms_t &ListOfLocalAtoms, Graph &FragmentList, bool FreeList = false);
58 void TranslateIndicesToGlobalIDs(Graph &FragmentList, int &TotalNumberOfKeySets, Graph &TotalGraph);
59
60private:
61 //!> pointer to molecule that is fragmented
62 molecule *mol;
63 //!> whether to saturate dangling bonds with hydrogen and hence treat hydrogen special
64 const enum HydrogenSaturation saturation;
65 //!> reference to an external adjacency for comparison
66 CheckAgainstAdjacencyFile &FileChecker;
67 //!> Resulting Graph with all keysets
68 Graph TotalGraph;
69};
70
71
72#endif /* FRAGMENTATION_HPP_ */
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