Changeset 3dadd5 for src/Fragmentation

Timestamp:

Sep 14, 2016, 1:36:04 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, SaturateAtoms_findBestMatching, 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:

c4abf2

Parents:

1af2ae

git-author:

Frederik Heber <heber@…> (05/10/16 21:23:50)

git-committer:

Frederik Heber <heber@…> (09/14/16 13:36:04)

Message:

Revert "Removing SphericalPointDistribution::getSimplePolygon() to allow for easy rebasing of very old branch on top."

This reverts commit c8fd68b29755db45c6c61c8b73eba4c88480c5bf.

Conflicts:

src/Fragmentation/Exporters/SphericalPointDistribution.cpp
src/Fragmentation/Exporters/SphericalPointDistribution.hpp

• needed to reattach SphericalPointDistribution::getSimplifiedPolygon() that was removed in order to ease rebasing a very old branch on top.
• SaturateAction changed to use WeightedPolygon_t and getRemainingPoints().

Location:

src/Fragmentation/Exporters

Files:

• SphericalPointDistribution.cpp (modified) (1 diff)
• SphericalPointDistribution.hpp (modified) (1 diff)

src/Fragmentation/Exporters/SphericalPointDistribution.cpp

@@ -1029 +1029 @@
     return points;
 }
+
+SphericalPointDistribution::Polygon_t
+SphericalPointDistribution::getSimplePolygon(const int _NumberOfPoints) const
+{
+  Polygon_t returnpolygon;
+
+        switch (_NumberOfPoints)
+        {
+          case 0:
+            returnpolygon = get<0>();
+            break;
+          case 1:
+            returnpolygon = get<1>();
+            break;
+          case 2:
+            returnpolygon = get<2>();
+            break;
+          case 3:
+            returnpolygon = get<3>();
+            break;
+          case 4:
+            returnpolygon = get<4>();
+            break;
+          case 5:
+            returnpolygon = get<5>();
+            break;
+          case 6:
+            returnpolygon = get<6>();
+            break;
+          case 7:
+            returnpolygon = get<7>();
+            break;
+          case 8:
+            returnpolygon = get<8>();
+            break;
+          case 9:
+            returnpolygon = get<9>();
+            break;
+          case 10:
+            returnpolygon = get<10>();
+            break;
+          case 11:
+            returnpolygon = get<11>();
+            break;
+          case 12:
+            returnpolygon = get<12>();
+            break;
+          case 14:
+            returnpolygon = get<14>();
+            break;
+          default:
+            ASSERT(0, "SphericalPointDistribution::initSelf() - cannot deal with the case "
+                +toString(_NumberOfPoints)+".");
+        }
+
+        return returnpolygon;
+}
+

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -73 +73 @@
     return Polygon_t();
   }
+
+  /** Initializes the polygon with the given \a _NumberOfPoints.
+   *
+   * \param _NumberOfPoints number of points
+   */
+  Polygon_t getSimplePolygon(const int _NumberOfPoints) const;
 
   /** Returns vacant spots to fill to get a complete spherical point distribution from