Changeset 6cb1cd for src/Fragmentation

Timestamp:

Sep 12, 2016, 2:03:15 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:

7e81ca

Parents:

0c42f2

git-author:

Frederik Heber <heber@…> (05/10/16 20:35:20)

git-committer:

Frederik Heber <heber@…> (09/12/16 14:03:15)

Message:

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

• SaturateAtoms does not use SphericalPointDistribution at the moment.
• TESTFIX: associated regression tests are skipped.

Location:

src/Fragmentation/Exporters

Files:

• SphericalPointDistribution.cpp (modified) (2 diffs)
• SphericalPointDistribution.hpp (modified) (1 diff)

src/Fragmentation/Exporters/SphericalPointDistribution.cpp

@@ -308 +308 @@
       }
     }
+    LOG(3, "INFO: (x,y,z) angles are" << angles);
     const Line RotationAxis(zeroVec, newCenter);
     const double RotationAngle =
         newCenter.Angle(remainingold[0])
         - newCenter.Angle(remainingnew[*MCS.bestmatching.begin()]);
+    LOG(3, "INFO: Rotate around self is " << RotationAngle
+        << " around axis " << RotationAxis);
 
     // rotate _newpolygon
     SphericalPointDistribution::Polygon_t rotated_newpolygon =
         rotatePolygon(_newpolygon, angles, RotationAxis, RotationAngle);
+    LOG(3, "INFO: Rotated new polygon is " << rotated_newpolygon);
 
     // remove all returnpolygon in matching and return remaining ones
@@ -322 +326 @@
     return _newpolygon;
 }
-
-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

@@ -57 +57 @@
   }
 
-  /** 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
    * points.