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
Candidate_v1.7.0
Candidate_v1.7.1
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 8cae4c was 8cae4c, checked in by Frederik Heber <heber@…>, 13 years ago |
|
FragmentationAutomationAction now may sum up almost everything.
- split MPQCDataMap_t into Energy, Force, and TimeMap as boost::fusion::map may
only consist of up to 9 template types.
- added boost::mpl::list enumerations of the map keys.
- using boost::mpl::for_each to go through each map key that is used a
specialization type to a printSum() function that calls OrthogonalSummation,
sums up, and prints the result.
- TODO: Missing Histogram cstor for vector<double>, missing class for forces
with the four required operators, times need just to be summed up, not
orthogonalized.
|
-
Property mode
set to
100644
|
|
File size:
1010 bytes
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| Rev | Line | |
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| [56df37] | 1 | /*
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| 2 | * MPQCDataFused.hpp
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| 3 | *
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| 4 | * Created on: 28.07.2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MPQCDATAFUSED_HPP_
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| 9 | #define MPQCDATAFUSED_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
|
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| 16 | /** This namespace contains a key for each data member in MPQCData.
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| 17 | *
|
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| 18 | * We need these keys as enumeration of the data members to allow
|
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| 19 | * generic algorithms to work on it.
|
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| 20 | *
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| [8cae4c] | 21 | * \note forward declarations are not enough as we need the true (but empty)
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| 22 | * instance when going throughb the list with boost::mpl::for_each.
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| [56df37] | 23 | */
|
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| 24 | namespace MPQCDataFused {
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| [8cae4c] | 25 | // keys for energy_t
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| 26 | struct energy_total {};
|
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| 27 | struct energy_nuclear_repulsion {};
|
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| 28 | struct energy_electron_repulsion {};
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| 29 | struct energy_correlation {};
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| 30 | struct energy_overlap {};
|
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| 31 | struct energy_kinetic {};
|
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| 32 | struct energy_hcore {};
|
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| 33 | struct energy_eigenvalues {};
|
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| 34 |
|
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| 35 | // keys for forces
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| 36 | struct forces {};
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| 37 |
|
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| 38 | // keys for times_t
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| 39 | struct times_walltime {};
|
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| 40 | struct times_cputime {};
|
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| 41 | struct times_flops {};
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| [56df37] | 42 | }
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| 43 |
|
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| [8cae4c] | 44 |
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| [56df37] | 45 | #endif /* MPQCDATAFUSED_HPP_ */
|
|---|
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