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 e2925fd 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
|
Line | |
---|
1 | /*
|
---|
2 | * Summation.hpp
|
---|
3 | *
|
---|
4 | * Created on: Jun 30, 2012
|
---|
5 | * Author: heber
|
---|
6 | */
|
---|
7 |
|
---|
8 | #ifndef SUMMATION_HPP_
|
---|
9 | #define SUMMATION_HPP_
|
---|
10 |
|
---|
11 |
|
---|
12 | // include config.h
|
---|
13 | #ifdef HAVE_CONFIG_H
|
---|
14 | #include <config.h>
|
---|
15 | #endif
|
---|
16 |
|
---|
17 | #include <map>
|
---|
18 |
|
---|
19 | #include "SetValue.hpp"
|
---|
20 | #include "SubsetMap.hpp"
|
---|
21 | #include "SetValueMap.hpp"
|
---|
22 |
|
---|
23 | /** Summation is a functor executing a simple summation of SetValue's
|
---|
24 | * that are each associated to a certain IndexSet whose union is a SetOfIndexSets.
|
---|
25 | *
|
---|
26 | * This is kept in signature alike to OrthogonalSummation.
|
---|
27 | *
|
---|
28 | * For the given class we require the following functions:
|
---|
29 | * -# operator=(): assignment operator for placement in vector
|
---|
30 | * -# operator+=(): addition operator for adding one instance from another
|
---|
31 | * -# operator-=(): subtraction operator for subtracting one instance from another
|
---|
32 | * -# operator<<(): output operator
|
---|
33 | */
|
---|
34 | template <class T>
|
---|
35 | class Summation
|
---|
36 | {
|
---|
37 | public:
|
---|
38 | typedef std::vector< IndexSet::ptr > InputSets_t;
|
---|
39 | typedef std::vector< T > InputValues_t;
|
---|
40 | Summation(InputSets_t &indices, InputValues_t& values, SubsetMap::ptr _subsetmap = SubsetMap::ptr());
|
---|
41 |
|
---|
42 | /** Performs the summation and returns result.
|
---|
43 | *
|
---|
44 | * @param level sum up to this level
|
---|
45 | * @return resulting value
|
---|
46 | */
|
---|
47 | T operator()(const size_t level) const;
|
---|
48 |
|
---|
49 | /** Returns const reference to internal setvalues.
|
---|
50 | *
|
---|
51 | * @return const reference to internal setvalues.
|
---|
52 | */
|
---|
53 | const SetValueMap<T> & getSetValues() const {
|
---|
54 | return setvalues;
|
---|
55 | }
|
---|
56 |
|
---|
57 | private:
|
---|
58 | T Sum(const size_t level) const;
|
---|
59 |
|
---|
60 | private:
|
---|
61 | //!> SubsetTree with the tree-like structure of subsets
|
---|
62 | SubsetMap::ptr subsetmap;
|
---|
63 | //!> set of all subset values
|
---|
64 | SetValueMap<T> setvalues;
|
---|
65 | };
|
---|
66 |
|
---|
67 | #include "Summation_impl.hpp"
|
---|
68 |
|
---|
69 | #endif /* SUMMATION_HPP_ */
|
---|
Note:
See
TracBrowser
for help on using the repository browser.