Changeset b839fb for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:42:53 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

160ad7

Parents:

57fda0

git-author:

Frederik Heber <heber@…> (05/26/16 14:33:32)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:53)

Message:

Extracted getDomainGrid from ExportGraph_ToJobs as static fct.

Location:

src/Fragmentation/Exporters

Files:

• ExportGraph_ToJobs.cpp (modified) (3 diffs)
• ExportGraph_ToJobs.hpp (modified) (2 diffs)

src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

@@ -68 +68 @@
 {}
 
+SamplingGridProperties ExportGraph_ToJobs::getDomainGrid(
+    const int _level)
+{
+  double domain_begin[NDIM] = { 0., 0., 0. };
+  RealSpaceMatrix M = World::getInstance().getDomain().getM();
+  M *= 1./AtomicLengthToAngstroem;  // scale to atomic length units
+  const double size = std::max( std::max(M.at(0,0), M.at(1,1)), M.at(2,2));
+  double domain_end[NDIM] = { size, size, size };
+  SamplingGridProperties grid(domain_begin, domain_end, _level);
+  return grid;
+}
+
 bool ExportGraph_ToJobs::operator()()
 {
@@ -77 +89 @@
 
   // gather info about the domain
-  double begin[NDIM] = { 0., 0., 0. };
-  RealSpaceMatrix M = World::getInstance().getDomain().getM();
-  M *= 1./AtomicLengthToAngstroem;  // scale to atomic length units
-  const double size = std::max( std::max(M.at(0,0), M.at(1,1)), M.at(2,2));
-  double end[NDIM] = { size, size, size };
+  const SamplingGridProperties grid(getDomainGrid(level));
   const ParserTypes jobtype =
       FormatParserStorage::getInstance().getTypeFromName("mpqc");
@@ -99 +107 @@
       FragmentJob::ptr testJob(
 #ifdef HAVE_JOBMARKET
-          new MPQCJob(JobId::IllegalJob, output.str(), begin, end, level)
+          new MPQCJob(JobId::IllegalJob, output.str(), grid.begin, grid.end, level)
 #else
           new MPQCCommandJob(output.str(), JobId::IllegalJob)

src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp

@@ -19 +19 @@
 #include "Fragmentation/HydrogenSaturation_enum.hpp"
 #include "Fragmentation/Exporters/ExportGraph.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
 
 /** ExportGraph_ToJobs implements an ExportGraph by sending the created
@@ -52 +53 @@
   void setLevel(const size_t _level) { level = _level; }
 
+  /** Helper to get the global domain grid from the current simulation box.
+   *
+   * Grid extensions are obtained from World::getDomain(). Level from parameter.
+   *
+   * \param _level level for this SamplingGrid
+   * \return domain grid as SamplingGridProperties
+   */
+  static SamplingGridProperties getDomainGrid(const int _level);
+
 private:
   //!> resolution of sampled electron density as \f$2^{\mathrm{level}}\f$