Changeset d76d65 for src/Fragmentation/Summation

Timestamp:

Apr 29, 2014, 12:42:44 PM (11 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:

5eaa23

Parents:

5c78e3

git-author:

Frederik Heber <heber@…> (08/30/13 21:07:00)

git-committer:

Frederik Heber <heber@…> (04/29/14 12:42:44)

Message:

FIX: MPQCDataFragmentMap_t can be summed up in FragmentationShortRangeResults already.

• removed from FragmentationLongRangeResults and FragmentationChargeDensity.
• this allows to store also short-range only homologies (and calculate potentials without long-range info).

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationChargeDensity.cpp (modified) (2 diffs)
• FragmentationChargeDensity.hpp (modified) (1 diff)
• FragmentationLongRangeResults.cpp (modified) (1 diff)
• FragmentationLongRangeResults.hpp (modified) (2 diffs)
• FragmentationShortRangeResults.cpp (modified) (1 diff)
• FragmentationShortRangeResults.hpp (modified) (2 diffs)

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp

@@ -84 +84 @@
       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);
 }
 
@@ -100 +97 @@
   return full_sample;
 }
-
-const Fragment &FragmentationChargeDensity::getFragment()
-{
-  return boost::fusion::at_key<MPQCDataFused::fragment>(Result_Fragment_fused.back());
-}

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp

@@ -48 +48 @@
   std::vector<SamplingGrid> getFullSampledGrid();
 
-  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;
 
   //!> 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 fragment positions and charges
-  std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t, MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
 
 private:

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -114 +114 @@
         fragmentData, MPQCMatrixNrLookup, container, subsetmap,
         Result_Grid_fused, Result_perIndexSet_Grid);
-    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

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp

@@ -104 +104 @@
   //!> 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;
   //!> results per level of summed up long range potential grids and energy
   std::vector<VMGDataMap_t> Result_LongRange_fused;
@@ -113 +111 @@
   //!> 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 fragment positions and charges
-  std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t,MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
   //!> 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;

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp

@@ -100 +100 @@
         fragmentData, MPQCMatrixNrLookup, container, subsetmap,
         Result_Energy_fused, Result_perIndexSet_Energy);
+    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Fragment_fused, Result_perIndexSet_Fragment);
     SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t>(
         fragmentData, MPQCMatrixNrLookup, container, subsetmap,

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp

@@ -97 +97 @@
   //!> results per level of summed up energy
   std::vector<MPQCDataEnergyMap_t> Result_Energy_fused;
+  //!> results per level of summed up fragment positions and charges
+  std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
   //!> results per level of summed up times
   std::vector<MPQCDataTimeMap_t> Result_Time_fused;
@@ -104 +106 @@
   //!> 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 fragment positions and charges
+  std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t,MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
   //!> results per IndexSet of summed up times
   std::map<IndexSet::ptr, std::pair<MPQCDataTimeMap_t,MPQCDataTimeMap_t> > Result_perIndexSet_Time;