Changeset a2295a for src/Jobs

Timestamp:

Dec 10, 2012, 10:10:57 AM (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:

447481

Parents:

238868

git-author:

Frederik Heber <heber@…> (08/31/12 12:31:11)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:57)

Message:

We now create one full potential VMGJob of each summed up grid per level.

• i.e. we now have a vector of full_sample and full_sample_solution.
• new fusion map VMGLongRangeMap_t and VMGLongRangeVector to print the summed up grids via writeTable<>.

Location:

src/Jobs

Files:

• VMGDataFused.hpp (modified) (1 diff)
• VMGDataMap.hpp (modified) (1 diff)
• VMGData_printKeyNames.hpp (modified) (1 diff)

src/Jobs/VMGDataFused.hpp

@@ -28 +28 @@
   struct energy_potential {};
   struct energy_long {};
+
+  // keys for longrange
+
+  struct potential_longrange {};
+  struct potential_shortrange {};
+  struct energy_longrange {};
+  struct energy_shortrange {};
 }
 

src/Jobs/VMGDataMap.hpp

@@ -41 +41 @@
 > VMGDataVector_t;
 
+/** This boost::fusion map defines key-value or rather key-type pairs with
+ * which we associate all sampled_grid data members in VMGData and their type.
+ *
+ * This lets us resolves any ambiguitites of types in VMGData, e.g.
+ * to know vector<double> is forces or energy_eigenvalues.
+ *
+ */
+typedef boost::fusion::map<
+    boost::fusion::pair<VMGDataFused::potential_longrange, double >,
+    boost::fusion::pair<VMGDataFused::potential_shortrange, double >,
+    boost::fusion::pair<VMGDataFused::energy_longrange, double >,
+    boost::fusion::pair<VMGDataFused::energy_shortrange, double >
+> VMGDataLongRangeMap_t;
+
+typedef boost::mpl::list<
+    VMGDataFused::potential_longrange,
+    VMGDataFused::potential_shortrange,
+    VMGDataFused::energy_longrange,
+    VMGDataFused::energy_shortrange
+> VMGDataLongRangeVector_t;
+
 
 #endif /* VMGDATAMAP_HPP_ */

src/Jobs/VMGData_printKeyNames.hpp

@@ -31 +31 @@
 #define tokensequence \
         (sampled_potential) \
-  (energy_long)
+  (energy_potential) \
+  (energy_long) \
+  (potential_longrange) \
+  (potential_shortrange) \
+  (energy_longrange) \
+  (energy_shortrange)
 
 /// we take note of the number of keys in tokensequence as (local) loop bounds below