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 78202b was 78202b, checked in by Frederik Heber <heber@…>, 9 years ago |
Adding potential action to parse and save atom fragment associations.
- Made KeySet serializable.
- added documentation on save and parse atom fragments.
|
-
Property mode
set to
100644
|
File size:
1.9 KB
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[d45ed9] | 1 | /*
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| 2 | * AtomFragmentsMap.hpp
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| 3 | *
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| 4 | * Created on: Mar 7, 2016
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 |
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| 9 | #ifndef ATOMFRAGMENTSMAP_HPP_
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| 10 | #define ATOMFRAGMENTSMAP_HPP_
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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[d713ce] | 17 | #include "CodePatterns/Singleton.hpp"
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| 18 |
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[d45ed9] | 19 | #include <list>
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| 20 | #include <map>
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| 21 |
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[16d67a] | 22 | #include <boost/serialization/export.hpp>
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[78202b] | 23 | #include <boost/serialization/set.hpp>
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| 24 | #include <boost/serialization/list.hpp>
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[16d67a] | 25 | #include <boost/serialization/map.hpp>
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| 26 | #include <boost/serialization/version.hpp>
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| 27 |
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[bd6e5c] | 28 | #include "types.hpp"
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| 29 |
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[d45ed9] | 30 | class KeySet;
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| 31 | class Graph;
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| 32 |
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| 33 | /** This class creates in instantiation a map connecting each atom with
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| 34 | * the (known) fragments it takes part in.
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| 35 | *
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[d713ce] | 36 | * In the HomologyGraph and its -Container we do not have this information
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| 37 | * any longer. However, we need this in order to make statements about atomic
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| 38 | * properties from calculated fragment properties.
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| 39 | *
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[d45ed9] | 40 | */
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[d713ce] | 41 | class AtomFragmentsMap : public Singleton<AtomFragmentsMap>
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[d45ed9] | 42 | {
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| 43 | public:
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[d713ce] | 44 | //** Function to insert new fragments into storage container.
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| 45 | void insert(
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[d45ed9] | 46 | const Graph &_graph,
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| 47 | size_t _MaxOrder);
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| 48 |
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[d713ce] | 49 | /** Function to clear the container.
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| 50 | *
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| 51 | */
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| 52 | void clear()
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| 53 | { atommap.clear(); }
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| 54 |
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[bd6e5c] | 55 | typedef std::list<KeySet> keysets_t;
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[d45ed9] | 56 | //!> typedef for the internal map
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[bd6e5c] | 57 | typedef std::map<atomId_t, keysets_t> AtomFragmentsMap_t;
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[d45ed9] | 58 |
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| 59 | const AtomFragmentsMap_t& getMap() const
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| 60 | { return atommap; }
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| 61 |
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[d713ce] | 62 | private:
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| 63 | //!> grant singleton pattern access to private cstor/dstor
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| 64 | friend class Singleton<AtomFragmentsMap>;
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| 65 |
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| 66 | /** Private default cstor.
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| 67 | *
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| 68 | */
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| 69 | AtomFragmentsMap() {}
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| 70 |
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| 71 | /** Private default dstor.
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| 72 | *
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| 73 | */
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| 74 | ~AtomFragmentsMap() {}
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| 75 |
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[d45ed9] | 76 | private:
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| 77 | //!> internal map filled on instantiation
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| 78 | AtomFragmentsMap_t atommap;
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[16d67a] | 79 |
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| 80 | private:
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| 81 | friend class boost::serialization::access;
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| 82 | // serialization
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| 83 | template <typename Archive>
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| 84 | void serialize(Archive& ar, const unsigned int version)
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| 85 | {
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| 86 | ar & atommap;
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| 87 | }
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[d45ed9] | 88 | };
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| 89 |
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| 90 |
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| 91 | #endif /* ATOMFRAGMENTSMAP_HPP_ */
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