Changeset 13202c

Timestamp:

Dec 14, 2012, 5:40:12 PM (12 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:

2defa9

Parents:

148dde0

git-author:

Michael Ankele <ankele@…> (11/19/12 15:34:32)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:40:12)

Message:

FIX: made Cuboid.isOnSurface() robust enough for transformations

Location:

src/Shapes

Files:

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

src/Shapes/BaseShapes.cpp

@@ -229 +229 @@
 
 bool Sphere_impl::isInside(const Vector &point) const{
-  return point.NormSquared()<=1.;
+  return point.NormSquared() <= 1. + MYEPSILON;
 }
 
@@ -355 +355 @@
 
 bool Cuboid_impl::isInside(const Vector &point) const{
-  return (point[0]>=0 && point[0]<=1) && (point[1]>=0 && point[1]<=1) && (point[2]>=0 && point[2]<=1);
+  return (point[0]>=-MYEPSILON && point[0]<=1+MYEPSILON) && (point[1]>=-MYEPSILON && point[1]<=1+MYEPSILON) && (point[2]>=-MYEPSILON && point[2]<=1+MYEPSILON);
 }
 

src/Shapes/unittests/ShapeOpsUnitTest.cpp

@@ -279 +279 @@
 }
 
+void ShapeOpsTest::PointsOnSurfaceTest(){
+
+  RealSpaceMatrix M;
+  M.setRotation(32., 5., 5.);
+  Shape s = transform(Cuboid(), M);
+  size_t N = 200;
+  std::vector<Vector> PointsOnSurface = s.getHomogeneousPointsOnSurface(N);
+  for (std::vector<Vector>::const_iterator iter = PointsOnSurface.begin();
+      iter != PointsOnSurface.end();
+      ++iter) {
+    CPPUNIT_ASSERT(s.isOnSurface(*iter));
+  }
+}
+

src/Shapes/unittests/ShapeOpsUnitTest.hpp

@@ -26 +26 @@
   CPPUNIT_TEST ( getCenterTest );
   CPPUNIT_TEST ( getRadiusTest );
+  CPPUNIT_TEST ( PointsOnSurfaceTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -38 +39 @@
   void getCenterTest();
   void getRadiusTest();
+  void PointsOnSurfaceTest();
 };