Ignore:
Timestamp:
Nov 12, 2012, 4:04:51 PM (12 years ago)
Author:
Frederik Heber <heber@…>
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)
Message:

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.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Jobs/MPQCDataMap.hpp

    r56df37 r8cae4c  
    1515
    1616#include <boost/fusion/container/map.hpp>
     17#include <boost/mpl/list.hpp>
    1718
    1819#include "Jobs/MPQCDataFused.hpp"
    1920
     21class Histogram;
     22
     23/// \note: We had to split up the map because boost::fusion only allows for
     24/// up to 9 template types.
     25
    2026/** 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.
    2228 *
    2329 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
     
    2733typedef boost::fusion::map<
    2834    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>
    2941  ,  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
     44typedef 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 */
     62typedef boost::fusion::map<
     63  boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > >
     64> MPQCDataForceMap_t;
     65
     66typedef 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 */
     77typedef 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
     83typedef boost::mpl::list<
     84    MPQCDataFused::times_walltime,
     85    MPQCDataFused::times_cputime,
     86    MPQCDataFused::times_flops
     87> MPQCDataTimeVector_t;
    3388
    3489#endif /* MPQCDATAMAP_HPP_ */
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