Changeset 0cd8cf for src/Fragmentation/Automation

Timestamp:

Apr 15, 2013, 10:30:31 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:

7b0494

Parents:

503acc1

git-author:

Frederik Heber <heber@…> (03/07/13 20:53:50)

git-committer:

Frederik Heber <heber@…> (04/15/13 10:30:31)

Message:

Split FragmentationResults into ..ShortRange.. and ..LongRange...

• split operator and ShortRange requires just one FragmentData.
• removed printMPQCResults() and some other functions from FragmentationAutomationAction.

Location:

src/Fragmentation/Automation

Files:

• FragmentationLongRangeResults.cpp (moved) (moved from src/Fragmentation/Automation/FragmentationResults.cpp ) (6 diffs)
• FragmentationLongRangeResults.hpp (moved) (moved from src/Fragmentation/Automation/FragmentationResults.hpp ) (8 diffs)
• FragmentationShortRangeResults.cpp (added)
• FragmentationShortRangeResults.hpp (added)
• Makefile.am (modified) (2 diffs)

src/Fragmentation/Automation/FragmentationLongRangeResults.cpp

@@ -22 +22 @@
 
 /*
- * FragmentationResults.cpp
+ * FragmentationLongRangeResults.cpp
  *
  *  Created on: Aug 31, 2012
@@ -36 +36 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "FragmentationResults.hpp"
+#include "FragmentationLongRangeResults.hpp"
 
 #include <boost/mpl/for_each.hpp>
@@ -58 +58 @@
 #include "Helpers/defs.hpp"
 
-FragmentationResults::FragmentationResults(
+FragmentationLongRangeResults::FragmentationLongRangeResults(
     const std::map<JobId_t,MPQCData> &fragmentData,
     std::map<JobId_t,VMGData> &longrangeData,
@@ -83 +83 @@
 }
 
-void FragmentationResults::operator()(
+void FragmentationLongRangeResults::operator()(
     const std::map<JobId_t,MPQCData> &fragmentData,
     std::map<JobId_t,VMGData> &longrangeData,
@@ -94 +94 @@
   {
     ASSERT( ForceKeySet.KeySets.size() == fragmentData.size(),
-        "FragmentationResults::FragmentationResults() - ForceKeySet's KeySets and fragmentData differ in size.");
+        "FragmentationLongRangeResults::FragmentationLongRangeResults() - ForceKeySet's KeySets and fragmentData differ in size.");
 
-    typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type MPQCDataEnergyVector_noeigenvalues_t;
-    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,
@@ -120 +113 @@
         longrangeData, VMGMatrixNrLookup, container, subsetmap,
         Result_LongRange_fused, Result_perIndexSet_LongRange);
-
-    // force has extra data converter
-    std::map<JobId_t, MPQCDataForceMap_t> MPQCData_Force_fused;
-    convertMPQCDatatoForceMap(fragmentData, ForceKeySet, MPQCData_Force_fused);
-    Result_Force_fused.resize(MaxLevel); // we need the results of correct size already
-    AllLevelOrthogonalSummator<MPQCDataForceMap_t> forceSummer(
-                subsetmap,
-                MPQCData_Force_fused,
-                container->getContainer(),
-                MPQCMatrixNrLookup,
-                Result_Force_fused,
-                Result_perIndexSet_Force);
-    boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
 
     Result_LongRangeIntegrated_fused.reserve(MaxLevel);

src/Fragmentation/Automation/FragmentationLongRangeResults.hpp

@@ -1 +1 @@
 /*
- * FragmentationResults.hpp
+ * FragmentationLongRangeResults.hpp
  *
  *  Created on: Aug 31, 2012
@@ -6 +6 @@
  */
 
-#ifndef FRAGMENTATIONRESULTS_HPP_
-#define FRAGMENTATIONRESULTS_HPP_
+#ifndef FRAGMENTATIONLONGRANGERESULTS_HPP_
+#define FRAGMENTATIONLONGRANGERESULTS_HPP_
 
 
@@ -31 +31 @@
 #include "Jobs/Grid/SamplingGrid.hpp"
 
-/** FragmentationResults contains the summed up results per level resulting
+/** FragmentationLongRangeResults contains the summed up results per level resulting
  * from the fragmentation of the molecular system and clever combination of
  * fragmentary energies, forces, timings, and so on.
@@ -39 +39 @@
  *
  */
-struct FragmentationResults
+struct FragmentationLongRangeResults
 {
-  /** Constructor for class FragmentationResults, based on KeySets.
+  /** Constructor for class FragmentationLongRangeResults, based on KeySets.
    *
    * @param fragmentData results from short-range fragment calculations
@@ -48 +48 @@
    * @param _ForceKeySet KeySets of all atoms except those added by saturation
    */
-  FragmentationResults(
+  FragmentationLongRangeResults(
       const std::map<JobId_t,MPQCData> &fragmentData,
       std::map<JobId_t,VMGData> &longrangeData,
@@ -92 +92 @@
 
 public:
-  //!> results per level of summed up energy
-  std::vector<MPQCDataEnergyMap_t> Result_Energy_fused;
   //!> results per level of summed up sampled grid charge
   std::vector<MPQCDataGridMap_t> Result_Grid_fused;
-  //!> results per level of summed up times
-  std::vector<MPQCDataTimeMap_t> Result_Time_fused;
   //!> results per level of summed up fragment positions and charges
   std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
-  //!> results per level of summed up forces
-  std::vector<MPQCDataForceMap_t> Result_Force_fused;
   //!> results per level of summed up long range potential grids and energy
   std::vector<VMGDataMap_t> Result_LongRange_fused;
@@ -107 +101 @@
   std::vector<VMGDataLongRangeMap_t> Result_LongRangeIntegrated_fused;
 
-  //!> results per IndexSet of summed up energy
-  std::map<IndexSet::ptr, std::pair<MPQCDataEnergyMap_t,MPQCDataEnergyMap_t> > Result_perIndexSet_Energy;
   //!> results per IndexSet of summed up sampled grid charge
   std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t,MPQCDataGridMap_t> > Result_perIndexSet_Grid;
-  //!> results per IndexSet of summed up times
-  std::map<IndexSet::ptr, std::pair<MPQCDataTimeMap_t,MPQCDataTimeMap_t> > Result_perIndexSet_Time;
   //!> results per IndexSet of summed up fragment positions and charges
   std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t,MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
-  //!> results per IndexSet of summed up forces
-  std::map<IndexSet::ptr, std::pair<MPQCDataForceMap_t, MPQCDataForceMap_t> > Result_perIndexSet_Force;
   //!> results per IndexSet of summed up long range potential grids and energy
   std::map<IndexSet::ptr, std::pair<VMGDataMap_t, VMGDataMap_t> > Result_perIndexSet_LongRange;
@@ -128 +116 @@
 
 
-#endif /* FRAGMENTATIONRESULTS_HPP_ */
+#endif /* FRAGMENTATIONLONGRANGERESULTS_HPP_ */

src/Fragmentation/Automation/Makefile.am

@@ -5 +5 @@
         Fragmentation/Automation/createMatrixNrLookup.cpp \
         Fragmentation/Automation/FragmentationChargeDensity.cpp \
-        Fragmentation/Automation/FragmentationResults.cpp \
+        Fragmentation/Automation/FragmentationLongRangeResults.cpp \
+        Fragmentation/Automation/FragmentationShortRangeResults.cpp \
         Fragmentation/Automation/FragmentJobQueue.cpp \
         Fragmentation/Automation/MPQCFragmentController.cpp \
@@ -21 +22 @@
         Fragmentation/Automation/extractJobIds.hpp \
         Fragmentation/Automation/FragmentationChargeDensity.hpp \
-        Fragmentation/Automation/FragmentationResults.hpp \
+        Fragmentation/Automation/FragmentationLongRangeResults.hpp \
+        Fragmentation/Automation/FragmentationShortRangeResults.hpp \
         Fragmentation/Automation/FragmentJobQueue.hpp \
         Fragmentation/Automation/MPQCFragmentController.hpp \