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
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
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 8eafd6 was 3102010, checked in by Frederik Heber <heber@…>, 12 years ago |
Getter (Orthogonal)Summation::getSetVales() added.
- this is actually access some specific contributions such as the one from the
super set.
|
-
Property mode
set to
100644
|
File size:
1.7 KB
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[1e7dd4] | 1 | /*
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| 2 | * OrthogonalSummation.hpp
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| 3 | *
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| 4 | * Created on: Jun 25, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ORTHOGONALSUMMATION_HPP_
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| 9 | #define ORTHOGONALSUMMATION_HPP_
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| 10 |
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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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| 17 | #include <map>
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| 18 |
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| 19 | #include "SetValue.hpp"
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| 20 | #include "SubsetMap.hpp"
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| 21 | #include "SetValueMap.hpp"
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| 22 |
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| 23 | /** OrthogonalSummation is a functor executing an orthogonal summation of SetValue's
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| 24 | * that are each associated to a certain IndexSet whose union is a SetOfIndexSets.
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[965e2f] | 25 | *
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| 26 | * For the given class we require the following functions:
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[c6ca23] | 27 | * -# operator=(): assignment operator for placement in vector
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[965e2f] | 28 | * -# operator+=(): addition operator for adding one instance from another
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| 29 | * -# operator-=(): subtraction operator for subtracting one instance from another
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| 30 | * -# operator<<(): output operator
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[1e7dd4] | 31 | */
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| 32 | template <class T>
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| 33 | class OrthogonalSummation
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| 34 | {
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| 35 | public:
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| 36 | typedef std::vector< IndexSet::ptr > InputSets_t;
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| 37 | typedef std::vector< T > InputValues_t;
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| 38 | OrthogonalSummation(InputSets_t &indices, InputValues_t& values, SubsetMap::ptr _subsetmap = SubsetMap::ptr());
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| 39 |
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| 40 | /** Performs the orthogonal summation and returns result.
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| 41 | *
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[ff9963] | 42 | * @param level sum up to this level
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[1e7dd4] | 43 | * @return resulting value
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| 44 | */
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[ff9963] | 45 | T operator()(const size_t level) const;
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[1e7dd4] | 46 |
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[3102010] | 47 | /** Returns const reference to internal setvalues.
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| 48 | *
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| 49 | * @return const reference to internal setvalues.
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| 50 | */
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| 51 | const SetValueMap<T> & getSetValues() const {
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| 52 | return setvalues;
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| 53 | }
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| 54 |
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[1e7dd4] | 55 | private:
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[ff9963] | 56 | T Sum(const size_t level) const;
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[1e7dd4] | 57 |
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| 58 | private:
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| 59 | //!> SubsetTree with the tree-like structure of subsets
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| 60 | SubsetMap::ptr subsetmap;
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| 61 | //!> set of all subset values
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| 62 | SetValueMap<T> setvalues;
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| 63 | };
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| 64 |
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| 65 | #include "OrthogonalSummation_impl.hpp"
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| 66 |
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| 67 | #endif /* ORTHOGONALSUMMATION_HPP_ */
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