Changeset 28c025 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

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:

442cee

Parents:

d12d621

git-author:

Frederik Heber <heber@…> (07/26/12 08:45:44)

git-committer:

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

Message:

Added SamplingGrid and SamplingGridProperties to contain information about sampled 3D function.

• MPQCData, MPQCJob, and VMGJob now contain instances of SamplingGrid (Properties).

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -495 +495 @@
     LOG(1, "INFO: Creating VMGJob.");
     FragmentJob::ptr testJob(
-        new VMGJob(next_id, iter->density.begin, iter->density.size, iter->density.level, iter->density.sampled_grid) );
+        new VMGJob(next_id, iter->sampled_grid) );
     jobs.push_back(testJob);
   }
@@ -504 +504 @@
     const int level = LEVEL;
     const int GRID = pow(2, level);
-    std::vector<double> full_sampled_grid(GRID*GRID*GRID, 0.);
+    std::vector<double> full_sample(GRID*GRID*GRID, 0.);
     double begin[NDIM] = { 0., 0., 0. };
     const RealSpaceMatrix& M = World::getInstance().getDomain().getM();
@@ -510 +510 @@
     ASSERT( M.determinant() == size*size*size,
         "createLongRangeJobs() - current domain matrix "+toString(M)+" is not cubic.");
+    const SamplingGrid full_sampled_grid(begin, size, level, full_sample);
     const JobId_t next_id = controller.getAvailableId();
     FragmentJob::ptr testJob(
-        new VMGJob(next_id, begin, size, level, full_sampled_grid) );
+        new VMGJob(next_id, full_sampled_grid) );
     jobs.push_back(testJob);
   }