Changeset 2bc560 for src/Jobs

Timestamp:

Nov 16, 2012, 2:13:47 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:

4adef7

Parents:

fb881a

git-author:

Frederik Heber <heber@…> (08/06/12 17:14:07)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:47)

Message:

Added VMGData as container for data returned from VMGJob::Work().

Location:

src/Jobs

Files:

• InterfaceVMGJob.cpp (modified) (4 diffs)
• InterfaceVMGJob.hpp (modified) (3 diffs)
• Makefile.am (modified) (2 diffs)
• VMGData.cpp (added)
• VMGData.hpp (added)
• VMGJob.cpp (modified) (3 diffs)
• VMGJob.hpp (modified) (3 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -59 +59 @@
 
 InterfaceVMGJob::InterfaceVMGJob(const std::vector< double > &_sampled_input,
-    std::vector< double > &_sampled_output,
+    VMGData &_returndata,
     const std::vector< std::vector<double> > &_particle_positions,
     const std::vector< double > &_particle_charges,
@@ -74 +74 @@
   spl(near_field_cells, Extent(MaxLevel()).MeshWidth().Max()),
   sampled_input(_sampled_input),
-  sampled_output(_sampled_output),
+  returndata(_returndata),
   level(levelMax)
 {
@@ -179 +179 @@
   Index i;
 
-  sampled_output.clear();
+  returndata.sampled_potential.sampled_grid.clear();
   for (i.X()=grid.Local().Begin().X(); i.X()<grid.Local().End().X(); ++i.X())
     for (i.Y()=grid.Local().Begin().Y(); i.Y()<grid.Local().End().Y(); ++i.Y())
       for (i.Z()=grid.Local().Begin().Z(); i.Z()<grid.Local().End().Z(); ++i.Z()) {
-        sampled_output.push_back(grid(i));
+        returndata.sampled_potential.sampled_grid.push_back(grid(i));
       }
 
@@ -195 +195 @@
 
   //Particle::CommMPI& comm = *dynamic_cast<Particle::CommMPI*>(MG::GetComm());
-  //e_long = comm.GlobalSumRoot(e_long);
+  returndata.e_long = VMG::MG::GetComm()->GlobalSumRoot(returndata.e_long);
 
 }

src/Jobs/InterfaceVMGJob.hpp

@@ -20 +20 @@
 #include "units/particle/particle.hpp"
 
+#include "Jobs/VMGData.hpp"
+
 namespace VMG
 {
@@ -33 +35 @@
 public:
   InterfaceVMGJob(const std::vector< double > &_sampled_input,
-      std::vector< double > &_sampled_output,
+      VMGData &returndata,
       const std::vector< std::vector< double > > &_particle_positions,
       const std::vector< double > &_particle_charges,
@@ -57 +59 @@
   const std::vector< double > sampled_input;
   //!> sampled potential on the grid as output
-  std::vector< double > &sampled_output;
+  VMGData &returndata;
   //!> number of grid points per axis as \f$2^{\text{level}}\f$
   const int level;

src/Jobs/Makefile.am

@@ -9 +9 @@
 JOBSSOURCE += \
         Jobs/InterfaceVMGJob.cpp \
+        Jobs/VMGData.cpp \
         Jobs/VMGJob.cpp
 endif
@@ -22 +23 @@
 JOBSHEADER += \
         Jobs/InterfaceVMGJob.hpp \
+        Jobs/VMGData.hpp \
         Jobs/VMGJob.hpp
 endif

src/Jobs/VMGJob.cpp

@@ -81 +81 @@
   FragmentJob(_JobId),
   density_grid(_density_grid),
-  potential_grid(static_cast<const SamplingGridProperties &>(_density_grid)),
   particle_positions(_particle_positions),
-  particle_charges(_particle_charges)
+  particle_charges(_particle_charges),
+  returndata(static_cast<const SamplingGridProperties &>(_density_grid))
 {}
 
@@ -107 +107 @@
   std::stringstream returnstream;
   boost::archive::text_oarchive oa(returnstream);
-  oa << potential_grid;
+  oa << returndata;
 
   FragmentResult::ptr ptr( new FragmentResult(getId(), returnstream.str()) );
@@ -142 +142 @@
   new VMGInterfaces::InterfaceVMGJob(
       density_grid.sampled_grid,
-      potential_grid.sampled_grid,
+      returndata,
       particle_positions,
       particle_charges,

src/Jobs/VMGJob.hpp

@@ -20 +20 @@
 #include "JobMarket/Jobs/FragmentJob.hpp"
 #include "Jobs/Grid/SamplingGrid.hpp"
+#include "Jobs/VMGData.hpp"
 
 #include <vector>
@@ -54 +55 @@
   //!> sampled density required as input
   const SamplingGrid density_grid;
-  //!> sampled potential as output of the job
-  SamplingGrid potential_grid;
   //!> positions of all nuclei
   const std::vector< std::vector< double > > particle_positions;
   //!> charges of all nuclei
   const std::vector< double > particle_charges;
+
+private:
+  //!> temporary instance to hold return data
+  VMGData returndata;
 
 private:
@@ -73 +76 @@
     ar & boost::serialization::base_object<FragmentJob>(*this);
     ar & const_cast< SamplingGrid &>(density_grid);
-    ar & potential_grid;
     ar & const_cast< std::vector< std::vector< double > > &>(particle_positions);
     ar & const_cast< std::vector< double > &>(particle_charges);
+    ar & returndata;
   }
 };