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
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 ff9963 was ff9963, checked in by Frederik Heber <heber@…>, 12 years ago |
(Orthogonal)Summation now goes level-wise.
- print(Orthogonal)Sum go through all levels and call on (Orthogonal)Summator
to get value which is stored in vector of result of MapType.
- (Orthogonal)Summator hands on level to (Orthogonal)Summation
- (Orthogonal)Summation::operator() and Sum() now require level as parameter.
- NOTE: We cannot set the value to zero (this depends on the default cstor).
If level==0, then we return an uninitialized value.
- Renamed print(Orthogonal)Sum -> AllLevel(Orthogonal)Summator.
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Property mode
set to
100644
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File size:
1.5 KB
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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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25 | *
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26 | * For the given class we require the following functions:
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27 | * -# operator=(): assignment operator for placement in vector
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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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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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42 | * @param level sum up to this level
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43 | * @return resulting value
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44 | */
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45 | T operator()(const size_t level) const;
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46 |
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47 | private:
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48 | T Sum(const size_t level) const;
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49 |
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50 | private:
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51 | //!> SubsetTree with the tree-like structure of subsets
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52 | SubsetMap::ptr subsetmap;
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53 | //!> set of all subset values
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54 | SetValueMap<T> setvalues;
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55 | };
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56 |
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57 | #include "OrthogonalSummation_impl.hpp"
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58 |
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59 | #endif /* ORTHOGONALSUMMATION_HPP_ */
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