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 fbf143, checked in by Frederik Heber <heber@…>, 12 years ago |
Placed Containers, Converter, and SetValues as subfolders into Summation.
- also libMolecuilderFragmentationSummation is now a shared library, easing
linkage to libMolecuilderJobs, and contains all of the three convenience
libraries.
- libMolecuilderFragmentationSetValues is now again convenience, as contained
in ..Summation which in turn is shared.
- KeySetsContainer right now is the link between lib..Summation and lib..
Fragmentation. Hence, we had to extract the module and change it into a
shared library, as it is required by libMolecuilderJobs through ..Summation
but also by ..Fragmentation that heavily relies on this container.
- moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it
is also contained in new shared library libMolecuilderFragmentation_
KeySetsContainer.
|
-
Property mode
set to
100644
|
File size:
1.6 KB
|
Rev | Line | |
---|
[0398bd] | 1 | /*
|
---|
| 2 | * OrthogonalSumUpPerLevel.hpp
|
---|
| 3 | *
|
---|
| 4 | * Created on: Aug 27, 2012
|
---|
| 5 | * Author: heber
|
---|
| 6 | */
|
---|
| 7 |
|
---|
| 8 | #ifndef ORTHOGONALSUMUPPERLEVEL_HPP_
|
---|
| 9 | #define ORTHOGONALSUMUPPERLEVEL_HPP_
|
---|
| 10 |
|
---|
| 11 |
|
---|
| 12 | // include config.h
|
---|
| 13 | #ifdef HAVE_CONFIG_H
|
---|
| 14 | #include <config.h>
|
---|
| 15 | #endif
|
---|
| 16 |
|
---|
| 17 |
|
---|
| 18 | #include <map>
|
---|
| 19 | #include <vector>
|
---|
| 20 |
|
---|
[fbf143] | 21 | #include "Fragmentation/Summation/Converter/DataConverter.hpp"
|
---|
[0398bd] | 22 | #include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
|
---|
[b8f0b25] | 23 | #include "Fragmentation/Summation/IndexSet.hpp"
|
---|
[0398bd] | 24 | #include "Fragmentation/Summation/IndexSetContainer.hpp"
|
---|
| 25 |
|
---|
[fbf143] | 26 | #include "Fragmentation/Summation/Containers/MPQCData.hpp"
|
---|
[0398bd] | 27 |
|
---|
| 28 | #include <boost/mpl/for_each.hpp>
|
---|
| 29 |
|
---|
[a3112d] | 30 | template <typename TypeMap, typename TypeData, typename TypeVector>
|
---|
[b8f0b25] | 31 | void OrthogonalSumUpPerLevel(
|
---|
[a3112d] | 32 | const std::map<JobId_t, TypeData> &fragmentData,
|
---|
[3dd32f] | 33 | const std::map< JobId_t, size_t > &MatrixNrLookup,
|
---|
[0398bd] | 34 | const IndexSetContainer::ptr &container,
|
---|
[b8f0b25] | 35 | SubsetMap::ptr &subsetmap,
|
---|
| 36 | std::vector<TypeMap> &levelresults,
|
---|
[79398d] | 37 | std::map<IndexSet::ptr, std::pair<TypeMap, TypeMap> > &keysetresults
|
---|
[0398bd] | 38 | )
|
---|
| 39 | {
|
---|
| 40 | // place data into boost::fusion::map instance
|
---|
[a3112d] | 41 | std::map<JobId_t, TypeMap> Data_fused;
|
---|
| 42 | convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
|
---|
[0398bd] | 43 | // instantiate summator
|
---|
[b8f0b25] | 44 | levelresults.resize(subsetmap->getMaximumSetLevel());
|
---|
[0398bd] | 45 | AllLevelOrthogonalSummator<TypeMap> Summer(
|
---|
| 46 | subsetmap,
|
---|
[a3112d] | 47 | Data_fused,
|
---|
[0398bd] | 48 | container->getContainer(),
|
---|
| 49 | MatrixNrLookup,
|
---|
[b8f0b25] | 50 | levelresults,
|
---|
| 51 | keysetresults);
|
---|
[0398bd] | 52 | // sum up for each type key in TypeVector
|
---|
| 53 | boost::mpl::for_each<TypeVector>(boost::ref(Summer));
|
---|
| 54 | }
|
---|
| 55 |
|
---|
| 56 |
|
---|
| 57 | #endif /* ORTHOGONALSUMUPPERLEVEL_HPP_ */
|
---|
Note:
See
TracBrowser
for help on using the repository browser.