Changeset 238868 for src/Actions

Timestamp:

Dec 10, 2012, 10:10:57 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:

a2295a

Parents:

4aee30

git-author:

Frederik Heber <heber@…> (08/31/12 12:29:13)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:57)

Message:

Added VMGDebugGridJob that just prints given sampled grid as VTK grid.

• this is to allow inspecting the potential on the various summed levels.
• added to FragmentationAutomationAction::performCall().

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -48 +48 @@
 
 #include "Fragmentation/Automation/MPQCFragmentController.hpp"
+#include "Fragmentation/Automation/VMGDebugGridFragmentController.hpp"
 #include "Fragmentation/Automation/VMGFragmentController.hpp"
 #include "Fragmentation/EnergyMatrix.hpp"
@@ -69 +70 @@
 #include "Jobs/Grid/SamplingGrid.hpp"
 #ifdef HAVE_VMG
+#include "Jobs/VMGDebugGridJob.hpp"
 #include "Jobs/VMGJob.hpp"
 #include "Jobs/VMGData.hpp"
@@ -607 +609 @@
   vmgcontroller.setHost(params.host.get());
   vmgcontroller.setPort(params.port.get());
+  VMGDebugGridFragmentController debugcontroller(io_service);
+  debugcontroller.setHost(params.host.get());
+  debugcontroller.setPort(params.port.get());
 
   // TODO: Have io_service run in second thread and merge with current again eventually
@@ -668 +673 @@
         getNoAtomsFromAdjacencyFile(params.path.get()),
         full_sample);
+
+    // create debug jobs to print the summed-up potential to vtk files
+    debugcontroller.requestIds(1);
+    if (!debugcontroller.createDebugJobs(std::vector<SamplingGrid>(1,full_sample)))
+      return Action::failure;
+    debugcontroller.waitforResults(1);
+    std::map<JobId_t, std::string> debugData;
+    debugcontroller.getResults(debugData);
   }
   }