source: src/Fragmentation/AtomFragmentsMap.hpp@ bd6e5c

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults 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_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 IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix 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 bd6e5c was bd6e5c, checked in by Frederik Heber <heber@…>, 9 years ago

Prepared AtomFragmentsMap to work in ids, not instances.

  • no more ptrs such that we may convert it into a serializable singleton container.
  • Property mode set to 100644
File size: 851 bytes
Line 
1/*
2 * AtomFragmentsMap.hpp
3 *
4 * Created on: Mar 7, 2016
5 * Author: heber
6 */
7
8
9#ifndef ATOMFRAGMENTSMAP_HPP_
10#define ATOMFRAGMENTSMAP_HPP_
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <list>
18#include <map>
19
20#include "types.hpp"
21
22class KeySet;
23class Graph;
24
25/** This class creates in instantiation a map connecting each atom with
26 * the (known) fragments it takes part in.
27 *
28 */
29class AtomFragmentsMap
30{
31public:
32 AtomFragmentsMap(
33 const Graph &_graph,
34 size_t _MaxOrder);
35
36 typedef std::list<KeySet> keysets_t;
37 //!> typedef for the internal map
38 typedef std::map<atomId_t, keysets_t> AtomFragmentsMap_t;
39
40 const AtomFragmentsMap_t& getMap() const
41 { return atommap; }
42
43private:
44 //!> internal map filled on instantiation
45 AtomFragmentsMap_t atommap;
46};
47
48
49#endif /* ATOMFRAGMENTSMAP_HPP_ */
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