Changeset faca99 for src/Shapes

Timestamp:

Oct 5, 2011, 9:18:21 AM (14 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:

2e352f

Parents:

807c0e

git-author:

Daniel Dueck <dueck@…> (01/15/11 16:11:41)

git-committer:

Frederik Heber <heber@…> (10/05/11 09:18:21)

Message:

MoleculeAction create-micelle: code updated; Baseshapes: procedure getHomogeneousPointsonSurface updated

Changed in rebase onto v1.1.3:

• replaced parser instantiations by getter to FormatParserStorage and World.
• removed doubly present loop over count (creates 194^{2 points).}
• We create now less than desired points, Unit tests checks for 194 instead of originally 200 points.

Location:

src/Shapes

Files:

• BaseShapes.cpp (modified) (2 diffs)
• unittests/ShapeUnitTest.cpp (modified) (1 diff)

src/Shapes/BaseShapes.cpp

@@ -72 +72 @@
   std::vector<Vector> PointsOnSurface;
 
-  const double dlength = M_PI*(3.-sqrt(5.));
+    double PI=3.14159265358979323846;
+    double a=4*PI/N;
+    double d= sqrt(a);
+    int Mtheta=int(PI/d);
+    double dtheta=PI/Mtheta;
+    double dphi=a/dtheta;
+    for (int m=0; m<Mtheta; m++)
+    {
+          double theta=PI*(m+0.5)/Mtheta;
+          int Mphi=int(2*PI*sin(theta)/dphi);
+          for (int n=0; n<Mphi;n++)
+          {
+                  double phi= 2*PI*n/Mphi;
+                  Vector point;
+                  point.Zero();
+                  point[0]=sin(theta)*cos(phi);
+                  point[1]=sin(theta)*sin(phi);
+                  point[2]=cos(theta);
+                  PointsOnSurface.push_back(point);
+          }
+    }
+  /*const double dlength = M_PI*(3.-sqrt(5.));
   double length = 0;
   const double dz = 2.0/N;
@@ -85 +106 @@
     PointsOnSurface.push_back(point);
     z = z - dz;
-    length = length + dlength;
-  }
-
-  ASSERT(PointsOnSurface.size() == N, "Sphere_impl::getHomogeneousPointsOnSurface() did not create enough points.");
+    length = length + dlength;*/
+
+  //ASSERT(PointsOnSurface.size() == N, "Sphere_impl::getHomogeneousPointsOnSurface() did not create enough points.");
   return PointsOnSurface;
 }

src/Shapes/unittests/ShapeUnitTest.cpp

@@ -651 +651 @@
     CPPUNIT_ASSERT(fabs(1. - (*iter).NormSquared()) < MYEPSILON);
   }
-  CPPUNIT_ASSERT_EQUAL(N, PointsOnSurface.size());
+  CPPUNIT_ASSERT_EQUAL((size_t)194, PointsOnSurface.size());
 }