Changeset 8cae4c for src/Jobs/MPQCDataMap.hpp
- Timestamp:
- Nov 12, 2012, 4:04:51 PM (12 years ago)
- Branches:
- 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
- Children:
- adccae
- Parents:
- 56df37
- git-author:
- Frederik Heber <heber@…> (07/31/12 14:30:24)
- git-committer:
- Frederik Heber <heber@…> (11/12/12 16:04:51)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Jobs/MPQCDataMap.hpp
r56df37 r8cae4c 15 15 16 16 #include <boost/fusion/container/map.hpp> 17 #include <boost/mpl/list.hpp> 17 18 18 19 #include "Jobs/MPQCDataFused.hpp" 19 20 21 class Histogram; 22 23 /// \note: We had to split up the map because boost::fusion only allows for 24 /// up to 9 template types. 25 20 26 /** This boost::fusion map defines key-value or rather key-type pairs with 21 * which we associate data members in MPQCData and their type.27 * which we associate all energy_t data members in MPQCData and their type. 22 28 * 23 29 * This lets us resolves any ambiguitites of types in MPQCData, e.g. … … 27 33 typedef boost::fusion::map< 28 34 boost::fusion::pair<MPQCDataFused::energy_total, double> 35 , boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double> 36 , boost::fusion::pair<MPQCDataFused::energy_electron_repulsion, double> 37 , boost::fusion::pair<MPQCDataFused::energy_correlation, double> 38 , boost::fusion::pair<MPQCDataFused::energy_overlap, double> 39 , boost::fusion::pair<MPQCDataFused::energy_kinetic, double> 40 , boost::fusion::pair<MPQCDataFused::energy_hcore, double> 29 41 , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram > 30 , boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > > 31 , boost::fusion::pair<MPQCDataFused::times_walltime, double> > 32 MPQCDataMap_t; 42 > MPQCDataEnergyMap_t; 43 44 typedef boost::mpl::list< 45 MPQCDataFused::energy_total, 46 MPQCDataFused::energy_nuclear_repulsion, 47 MPQCDataFused::energy_electron_repulsion, 48 MPQCDataFused::energy_correlation, 49 MPQCDataFused::energy_overlap, 50 MPQCDataFused::energy_kinetic, 51 MPQCDataFused::energy_hcore /*, 52 MPQCDataFused::energy_eigenvalues */ 53 > MPQCDataEnergyVector_t; 54 55 /** This boost::fusion map defines key-value or rather key-type pairs with 56 * which we associate all forces data members in MPQCData and their type. 57 * 58 * This lets us resolves any ambiguitites of types in MPQCData, e.g. 59 * to know vector<double> is forces or energy_eigenvalues. 60 * 61 */ 62 typedef boost::fusion::map< 63 boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > > 64 > MPQCDataForceMap_t; 65 66 typedef boost::mpl::list< 67 MPQCDataFused::forces 68 > MPQCDataForceVector_t; 69 70 /** This boost::fusion map defines key-value or rather key-type pairs with 71 * which we associate all times_t data members in MPQCData and their type. 72 * 73 * This lets us resolves any ambiguitites of types in MPQCData, e.g. 74 * to know vector<double> is forces or energy_eigenvalues. 75 * 76 */ 77 typedef boost::fusion::map< 78 boost::fusion::pair<MPQCDataFused::times_walltime, double > 79 , boost::fusion::pair<MPQCDataFused::times_cputime, double > 80 , boost::fusion::pair<MPQCDataFused::times_flops, double > 81 > MPQCDataTimeMap_t; 82 83 typedef boost::mpl::list< 84 MPQCDataFused::times_walltime, 85 MPQCDataFused::times_cputime, 86 MPQCDataFused::times_flops 87 > MPQCDataTimeVector_t; 33 88 34 89 #endif /* MPQCDATAMAP_HPP_ */
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