Changeset 8cae4c for src/Jobs/MPQCDataMap.hpp

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:

• src/Jobs/MPQCDataMap.hpp (modified) (2 diffs)

src/Jobs/MPQCDataMap.hpp

@@ -15 +15 @@
 
 #include <boost/fusion/container/map.hpp>
+#include <boost/mpl/list.hpp>
 
 #include "Jobs/MPQCDataFused.hpp"
 
+class Histogram;
+
+/// \note: We had to split up the map because boost::fusion only allows for
+/// up to 9 template types.
+
 /** This boost::fusion map defines key-value or rather key-type pairs with
- * which we associate data members in MPQCData and their type.
+ * which we associate all energy_t data members in MPQCData and their type.
  *
  * This lets us resolves any ambiguitites of types in MPQCData, e.g.
@@ -27 +33 @@
 typedef boost::fusion::map<
     boost::fusion::pair<MPQCDataFused::energy_total, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_electron_repulsion, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_correlation, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_overlap, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
+  ,  boost::fusion::pair<MPQCDataFused::energy_hcore, double>
   ,  boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
-  ,  boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > >
-  ,  boost::fusion::pair<MPQCDataFused::times_walltime, double> >
-MPQCDataMap_t;
+> MPQCDataEnergyMap_t;
+
+typedef boost::mpl::list<
+    MPQCDataFused::energy_total,
+    MPQCDataFused::energy_nuclear_repulsion,
+    MPQCDataFused::energy_electron_repulsion,
+    MPQCDataFused::energy_correlation,
+    MPQCDataFused::energy_overlap,
+    MPQCDataFused::energy_kinetic,
+    MPQCDataFused::energy_hcore /*,
+    MPQCDataFused::energy_eigenvalues */
+> MPQCDataEnergyVector_t;
+
+/** This boost::fusion map defines key-value or rather key-type pairs with
+ * which we associate all forces data members in MPQCData and their type.
+ *
+ * This lets us resolves any ambiguitites of types in MPQCData, e.g.
+ * to know vector<double> is forces or energy_eigenvalues.
+ *
+ */
+typedef boost::fusion::map<
+  boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > >
+> MPQCDataForceMap_t;
+
+typedef boost::mpl::list<
+    MPQCDataFused::forces
+> MPQCDataForceVector_t;
+
+/** This boost::fusion map defines key-value or rather key-type pairs with
+ * which we associate all times_t data members in MPQCData and their type.
+ *
+ * This lets us resolves any ambiguitites of types in MPQCData, e.g.
+ * to know vector<double> is forces or energy_eigenvalues.
+ *
+ */
+typedef boost::fusion::map<
+  boost::fusion::pair<MPQCDataFused::times_walltime, double >
+  , boost::fusion::pair<MPQCDataFused::times_cputime, double >
+  , boost::fusion::pair<MPQCDataFused::times_flops, double >
+> MPQCDataTimeMap_t;
+
+typedef boost::mpl::list<
+    MPQCDataFused::times_walltime,
+    MPQCDataFused::times_cputime,
+    MPQCDataFused::times_flops
+> MPQCDataTimeVector_t;
 
 #endif /* MPQCDATAMAP_HPP_ */