Changeset b8f0b25 for src/Fragmentation/Automation

Timestamp:

Dec 14, 2012, 5:39:41 PM (13 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:

372c912

Parents:

69e065

git-author:

Frederik Heber <heber@…> (09/27/12 15:53:20)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:41)

Message:

Extended FragmentResults and FragmentationChargeDensity to contain map of (IndexSet, contributions) pairs.

• this is preparatory for storing these in the HomologyContainer.

Location:

src/Fragmentation/Automation

Files:

• FragmentationChargeDensity.cpp (modified) (1 diff)
• FragmentationChargeDensity.hpp (modified) (2 diffs)
• FragmentationResults.cpp (modified) (3 diffs)
• FragmentationResults.hpp (modified) (2 diffs)

src/Fragmentation/Automation/FragmentationChargeDensity.cpp

@@ -93 +93 @@
 
   /// convert all MPQCData to MPQCDataMap_t
-  Result_Grid_fused =
-    OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
-        fragmentData, MatrixNrLookup, container, subsetmap);
-  Result_Fragment_fused =
-    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
-        fragmentData, MatrixNrLookup, container, subsetmap);
+  OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
+      fragmentData, MatrixNrLookup, container, subsetmap,
+      Result_Grid_fused, Result_perIndexSet_Grid);
+  OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
+      fragmentData, MatrixNrLookup, container, subsetmap,
+      Result_Fragment_fused, Result_perIndexSet_Fragment);
 }
 

src/Fragmentation/Automation/FragmentationChargeDensity.hpp

@@ -22 +22 @@
 
 #include "Fragmentation/SetValues/Fragment.hpp"
+#include "Fragmentation/Summation/IndexSet.hpp"
 #include "Jobs/MPQCData.hpp"
 #include "Jobs/MPQCDataMap.hpp"
@@ -44 +45 @@
   const Fragment &getFragment();
 
+  //!> results per level of summed up sampled grid charge
   std::vector<MPQCDataGridMap_t> Result_Grid_fused;
+  //!> results per level of summed up fragment positions and charges
+  std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
 
-  std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
+  //!> results per IndexSet of summed up sampled grid charge
+  std::map<IndexSet::ptr, MPQCDataGridMap_t> Result_perIndexSet_Grid;
+  //!> results per IndexSet of summed up fragment positions and charges
+  std::map<IndexSet::ptr, MPQCDataFragmentMap_t> Result_perIndexSet_Fragment;
 };
 

src/Fragmentation/Automation/FragmentationResults.cpp

@@ -121 +121 @@
 
     typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type MPQCDataEnergyVector_noeigenvalues_t;
-    Result_Energy_fused =
-        OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCData, MPQCDataEnergyVector_t>(
-            fragmentData, MPQCMatrixNrLookup, container, subsetmap);
-    Result_Grid_fused =
-      OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
-          fragmentData, MPQCMatrixNrLookup, container, subsetmap);
-    Result_Time_fused =
-      SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t>(
-          fragmentData, MPQCMatrixNrLookup, container, subsetmap);
-    Result_Fragment_fused =
-      OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
-          fragmentData, MPQCMatrixNrLookup, container, subsetmap);
+    OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCData, MPQCDataEnergyVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Energy_fused, Result_perIndexSet_Energy);
+    OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Grid_fused, Result_perIndexSet_Grid);
+    SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Time_fused, Result_perIndexSet_Time);
+    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Fragment_fused, Result_perIndexSet_Fragment);
 
     // multiply each short-range potential with the respective charge
@@ -141 +141 @@
     }
     // then sum up
-    Result_LongRange_fused =
-      OrthogonalSumUpPerLevel<VMGDataMap_t, VMGData, VMGDataVector_t>(
-          longrangeData, VMGMatrixNrLookup, container, subsetmap);
+    OrthogonalSumUpPerLevel<VMGDataMap_t, VMGData, VMGDataVector_t>(
+        longrangeData, VMGMatrixNrLookup, container, subsetmap,
+        Result_LongRange_fused, Result_perIndexSet_LongRange);
 
     // force has extra data converter
@@ -154 +154 @@
                 container->getContainer(),
                 MPQCMatrixNrLookup,
-                Result_Force_fused);
+                Result_Force_fused,
+                Result_perIndexSet_Force);
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
 

src/Fragmentation/Automation/FragmentationResults.hpp

@@ -20 +20 @@
 
 #include "JobMarket/types.hpp"
+
+#include "Fragmentation/Summation/IndexSet.hpp"
 
 #include "Jobs/MPQCData.hpp"
@@ -75 +77 @@
   std::vector<VMGDataLongRangeMap_t> Result_LongRangeIntegrated_fused;
 
+  //!> results per IndexSet of summed up energy
+  std::map<IndexSet::ptr, MPQCDataEnergyMap_t> Result_perIndexSet_Energy;
+  //!> results per IndexSet of summed up sampled grid charge
+  std::map<IndexSet::ptr, MPQCDataGridMap_t> Result_perIndexSet_Grid;
+  //!> results per IndexSet of summed up times
+  std::map<IndexSet::ptr, MPQCDataTimeMap_t> Result_perIndexSet_Time;
+  //!> results per IndexSet of summed up fragment positions and charges
+  std::map<IndexSet::ptr, MPQCDataFragmentMap_t> Result_perIndexSet_Fragment;
+  //!> results per IndexSet of summed up forces
+  std::map<IndexSet::ptr, MPQCDataForceMap_t> Result_perIndexSet_Force;
+  //!> results per IndexSet of summed up long range potential grids and energy
+  std::map<IndexSet::ptr, VMGDataMap_t> Result_perIndexSet_LongRange;
+  // we don't need the map pendant for Result_LongRangeIntegrated_fused, as this
+  // quantity makes sense only level-wise
+
 private:
   //!> maximum level of summation