Changeset 442cee for src/Jobs

Timestamp:

Nov 14, 2012, 10:02:51 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:

4adfba

Parents:

28c025

git-author:

Frederik Heber <heber@…> (07/26/12 08:46:43)

git-committer:

Frederik Heber <heber@…> (11/14/12 10:02:51)

Message:

Added potential_grid as output SamplingGrid to VMGJob and InterfaceVMGJob.

Location:

src/Jobs

Files:

• InterfaceVMGJob.cpp (modified) (1 diff)
• InterfaceVMGJob.hpp (modified) (2 diffs)
• VMGJob.cpp (modified) (3 diffs)
• VMGJob.hpp (modified) (2 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -102 +102 @@
   Index i;
 
+  sampled_output.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()) {
-        grid(i);
+        sampled_output.push_back(grid(i));
       }
 

src/Jobs/InterfaceVMGJob.hpp

@@ -31 +31 @@
 public:
   InterfaceVMGJob(const std::vector< double > &_sampled_input,
-                 VMG::Boundary boundary, int levelMin, int levelMax,
-                 const VMG::Vector &box_begin, vmg_float box_end,
-                 int coarseningSteps=0, double alpha=1.6) :
+      std::vector< double > &_sampled_output,
+      VMG::Boundary boundary,
+      int levelMin,
+      int levelMax,
+      const VMG::Vector &box_begin,
+      vmg_float box_end,
+      int coarseningSteps=0,
+      double alpha=1.6) :
     VMG::Interface(boundary, levelMin, levelMax,
                    box_begin, box_end, coarseningSteps, alpha),
                    sampled_input(_sampled_input),
+       sampled_output(_sampled_output),
                    level(levelMax)
   {}
@@ -47 +53 @@
 private:
   const std::vector< double > sampled_input;
+  std::vector< double > &sampled_output;
   const int level;
 };

src/Jobs/VMGJob.cpp

@@ -78 +78 @@
     const SamplingGrid _density_grid) :
   FragmentJob(_JobId),
-  density_grid(_density_grid)
+  density_grid(_density_grid),
+  potential_grid(static_cast<const SamplingGridProperties &>(_density_grid))
 {}
 
@@ -99 +100 @@
 
   /// create and fill result object
-  FragmentResult::ptr ptr( new FragmentResult(getId()) );
+  // place into returnstream
+  std::stringstream returnstream;
+  boost::archive::text_oarchive oa(returnstream);
+  oa << potential_grid;
+
+  FragmentResult::ptr ptr( new FragmentResult(getId(), returnstream.str()) );
 
   /*
@@ -132 +138 @@
   new VMGInterfaces::InterfaceVMGJob(
       density_grid.sampled_grid,
+      potential_grid.sampled_grid,
       boundary,
       2,

src/Jobs/VMGJob.hpp

@@ -52 +52 @@
   //!> sampled density required as input
   const SamplingGrid density_grid;
+  //!> sampled potential as output of the job
+  SamplingGrid potential_grid;
 
 private:
@@ -65 +67 @@
     ar & boost::serialization::base_object<FragmentJob>(*this);
     ar & const_cast< SamplingGrid &>(density_grid);
+    ar & potential_grid;
   }
 };