Changeset cd2591 for src/Jobs

Timestamp:

Dec 10, 2012, 10:11:00 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:

db6f7d

Parents:

67fec1

git-author:

Frederik Heber <heber@…> (09/13/12 08:26:14)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:11:00)

Message:

Added interpolation-degree as parameter to FragmentationAutomationAction.

• this allows setting the interpolation-degree without recompilation.
• this is now required as we have to calculate the nuclei energy whose precision depends on the interpolation degree from the potential grid.

Location:

src/Jobs

Files:

• VMGJob.cpp (modified) (4 diffs)
• VMGJob.hpp (modified) (4 diffs)

src/Jobs/VMGJob.cpp

@@ -81 +81 @@
     const std::vector< std::vector< double > > &_particle_positions,
     const std::vector< double > &_particle_charges,
-    const size_t _near_field_cells) :
+    const size_t _near_field_cells,
+    const size_t _interpolation_degree) :
   FragmentJob(_JobId),
   density_grid(_density_grid),
@@ -87 +88 @@
   particle_charges(_particle_charges),
   near_field_cells(_near_field_cells),
+  interpolation_degree(_interpolation_degree),
   returndata(static_cast<const SamplingGridProperties &>(_density_grid)),
   num_particles(0),
@@ -97 +99 @@
 VMGJob::VMGJob() :
   FragmentJob(JobId::IllegalJob),
-  near_field_cells(5),
+  near_field_cells(3),
+  interpolation_degree(3),
   num_particles(0),
   f(NULL),
@@ -218 +221 @@
   new ObjectStorage<int>("MAX_ITERATION", 15);
   new ObjectStorage<int>("PARTICLE_NEAR_FIELD_CELLS", near_field_cells);
-  new ObjectStorage<int>("PARTICLE_INTERPOLATION_DEGREE", 3);
+  new ObjectStorage<int>("PARTICLE_INTERPOLATION_DEGREE", interpolation_degree);
 
   // first initialize f,x,p,q,... from STL vectors

src/Jobs/VMGJob.hpp

@@ -40 +40 @@
    * @param _particle_charges charges per nuclei
    * @param _near_field_cells number of grid-points used to smear our nuclei charge
+   * @param _interpolation_degree degree of interpolation polynomial for getting nuclei
+   *        potential from grid
    */
   VMGJob(const JobId_t _JobId,
@@ -45 +47 @@
       const std::vector< std::vector< double > > &_particle_positions,
       const std::vector< double > &_particle_charges,
-      const size_t _near_field_cells);
+      const size_t _near_field_cells,
+      const size_t _interpolation_degree
+      );
   virtual ~VMGJob();
 
@@ -64 +68 @@
   //!> near field cells used in smearing out core charge density
   const size_t near_field_cells;
+  //!> interpolation degree used in sampling the potential of the nuclei
+  const size_t interpolation_degree;
 
 private:
@@ -95 +101 @@
     ar & const_cast< std::vector< double > &>(particle_charges);
     ar & const_cast< size_t &>(near_field_cells);
+    ar & const_cast< size_t &>(interpolation_degree);
     ar & returndata;
   }