Changeset 0c42f2 for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

Sep 12, 2016, 2:03:11 PM (9 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, Fixes, 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:

6cb1cd

Parents:

64cafb2

git-author:

Frederik Heber <heber@…> (05/10/16 20:04:47)

git-committer:

Frederik Heber <heber@…> (09/12/16 14:03:11)

Message:

Extended SaturateAction to be able to deal with bonded atoms.

• TESTFIX: Removed XFAIL from SaturateAction regression tests again.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) (3 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -39 +39 @@
    */
   SphericalPointDistribution(const double _Bondlength = 1.) :
-    Bondlength(_Bondlength),
-    SQRT_3(sqrt(3.0))
+    Bondlength(_Bondlength)
   {}
 
@@ -52 +51 @@
    * \return Polygon_t with points on the surface centered at (0,0,0)
    */
-  template <int N> Polygon_t get()
+  template <int N> Polygon_t get() const
   {
     ASSERT(0, "SphericalPointDistribution::get() - not specialized for "+toString(N)+".");
+    return Polygon_t();
   }
 
+  /** Initializes the polygon with the given \a _NumberOfPoints.
+   *
+   * \param _NumberOfPoints number of points
+   */
+  Polygon_t getSimplePolygon(const int _NumberOfPoints) const;
 
   /** Matches a given spherical distribution with another containing more
@@ -78 +83 @@
   const double Bondlength;
   //!> precalculated value for root of 3
-  const double SQRT_3;
+  static const double SQRT_3;
 };
 
 // declare specializations
 
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>();
-template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>();
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<0>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<1>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<2>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<3>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<4>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<5>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<6>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<7>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<8>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<9>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<10>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<11>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<12>() const;
+template <> SphericalPointDistribution::Polygon_t SphericalPointDistribution::get<14>() const;
 
 #endif /* SPHERICALPOINTDISTRIBUTION_HPP_ */