Changeset 6acc2f3 for src

Timestamp:

Mar 28, 2012, 3:17:38 PM (13 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:

5a8d61

Parents:

84721b

git-author:

Frederik Heber <heber@…> (01/18/12 20:17:24)

git-committer:

Frederik Heber <heber@…> (03/28/12 15:17:38)

Message:

Added getCenter() and getRadius to all Shapes.

• also extended unit test.
• Added test functions to ShapeOpsUnitTest.

Location:

src/Shapes

Files:

• BaseShapes.cpp (modified) (2 diffs)
• BaseShapes_impl.hpp (modified) (2 diffs)
• Shape.cpp (modified) (5 diffs)
• Shape.hpp (modified) (1 diff)
• ShapeOps.cpp (modified) (2 diffs)
• ShapeOps_impl.hpp (modified) (2 diffs)
• Shape_impl.hpp (modified) (7 diffs)
• unittests/BaseShapesUnitTest.cpp (modified) (2 diffs)
• unittests/ShapeOpsUnitTest.cpp (modified) (2 diffs)
• unittests/ShapeOpsUnitTest.hpp (modified) (2 diffs)

src/Shapes/BaseShapes.cpp

@@ -51 +51 @@
   return point;
 }
+
+Vector Sphere_impl::getCenter() const
+{
+  return Vector(0.,0.,0.);
+}
+
+double Sphere_impl::getRadius() const
+{
+  return 1.;
+}
+
 
 LineSegmentSet Sphere_impl::getLineIntersections(const Line &line) const{
@@ -167 +178 @@
 }
 
+
+Vector Cuboid_impl::getCenter() const
+{
+  return Vector(0.5,0.5,0.5);
+}
+
+double Cuboid_impl::getRadius() const
+{
+  return .5;
+}
+
 LineSegmentSet Cuboid_impl::getLineIntersections(const Line &line) const{
   LineSegmentSet res(line);

src/Shapes/BaseShapes_impl.hpp

@@ -26 +26 @@
   virtual bool isOnSurface(const Vector &point) const;
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException);
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;
@@ -36 +38 @@
   virtual bool isOnSurface(const Vector &point) const;
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException);
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;

src/Shapes/Shape.cpp

@@ -28 +28 @@
 #include "Shapes/ShapeType.hpp"
 
+#include <algorithm>
+#include <limits>
 #include <string>
 
@@ -47 +49 @@
 Vector Shape::getNormal(const Vector &point) const throw (NotOnSurfaceException){
   return impl->getNormal(point);
+}
+
+Vector Shape::getCenter() const{
+  return impl->getCenter();
+}
+
+double Shape::getRadius() const{
+  return impl->getRadius();
 }
 
@@ -158 +168 @@
 }
 
+Vector AndShape_impl::getCenter() const
+{
+  // calculate closest position on sphere surface to other center ..
+  const Vector rhsDistance = rhs->getCenter() + rhs->getRadius()*((lhs->getCenter() - rhs->getCenter()).getNormalized());
+  const Vector lhsDistance = lhs->getCenter() + lhs->getRadius()*((rhs->getCenter() - lhs->getCenter()).getNormalized());
+  // .. and then it's right in between those two
+  return 0.5*(rhsDistance + lhsDistance);
+}
+
+double AndShape_impl::getRadius() const
+{
+  const double distance = (lhs->getCenter() - rhs->getCenter()).Norm();
+  const double minradii = std::min(lhs->getRadius(), rhs->getRadius());
+  // if no intersection
+  if (distance > (lhs->getRadius() + rhs->getRadius()))
+    return 0.;
+  else // if intersection it can only be the smaller one
+    return minradii;
+}
+
 LineSegmentSet AndShape_impl::getLineIntersections(const Line &line) const{
   return intersect(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
@@ -248 +278 @@
 }
 
+Vector OrShape_impl::getCenter() const
+{
+  // calculate furthest position on sphere surface to other center ..
+  const Vector rhsDistance = rhs->getCenter() + rhs->getRadius()*((rhs->getCenter() - lhs->getCenter()).getNormalized());
+  const Vector lhsDistance = lhs->getCenter() + lhs->getRadius()*((lhs->getCenter() - rhs->getCenter()).getNormalized());
+  // .. and then it's right in between those two
+  return .5*(rhsDistance + lhsDistance);
+}
+
+double OrShape_impl::getRadius() const
+{
+  const Vector rhsDistance = rhs->getCenter() + rhs->getRadius()*((rhs->getCenter() - lhs->getCenter()).getNormalized());
+  const Vector lhsDistance = lhs->getCenter() + lhs->getRadius()*((lhs->getCenter() - rhs->getCenter()).getNormalized());
+  return .5*(rhsDistance - lhsDistance).Norm();
+}
+
 LineSegmentSet OrShape_impl::getLineIntersections(const Line &line) const{
   return merge(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
@@ -302 +348 @@
 }
 
+Vector NotShape_impl::getCenter() const
+{
+  return arg->getCenter();
+}
+
+double NotShape_impl::getRadius() const
+{
+  return std::numeric_limits<double>::infinity();
+}
+
 LineSegmentSet NotShape_impl::getLineIntersections(const Line &line) const{
   return invert(arg->getLineIntersections(line));

src/Shapes/Shape.hpp

@@ -43 +43 @@
 
   Vector getCenter() const;
-  Vector getRadius() const;
+  double getRadius() const;
 
   LineSegmentSet getLineIntersections(const Line&) const;

src/Shapes/ShapeOps.cpp

@@ -51 +51 @@
   return res;
 }
+
+Vector ShapeOpsBase_impl::getCenter() const
+{
+  return arg->getCenter();
+}
+
+double ShapeOpsBase_impl::getRadius() const
+{
+  return translateOutPos(Vector(arg->getRadius(), 0., 0.)).Norm();
+}
+
 
 LineSegmentSet ShapeOpsBase_impl::getLineIntersections(const Line &line) const{
@@ -141 +152 @@
 }
 
+Vector Translate_impl::getCenter() const
+{
+  return getArg()->getCenter()+offset;
+}
+
+double Translate_impl::getRadius() const
+{
+  return getArg()->getRadius();
+}
+
+
 Vector Translate_impl::translateIn(const Vector& point) const{
   return point-offset;

src/Shapes/ShapeOps_impl.hpp

@@ -32 +32 @@
   virtual bool isOnSurface(const Vector &point) const;
   virtual Vector getNormal(const Vector &point) const throw (NotOnSurfaceException);
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual enum ShapeType getType() const;
@@ -66 +68 @@
   virtual ~Translate_impl();
 protected:
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual Vector translateIn(const Vector &point) const;
   virtual Vector translateOutPos(const Vector &point) const;

src/Shapes/Shape_impl.hpp

@@ -15 +15 @@
 
 
+#include <limits>
 #include <vector>
 
@@ -33 +34 @@
   virtual bool isOnSurface(const Vector &point) const=0;
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException)=0;
+  virtual Vector getCenter() const=0;
+  virtual double getRadius() const=0;
   virtual LineSegmentSet getLineIntersections(const Line&) const=0;
   virtual std::string toString() const =0;
@@ -49 +52 @@
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException){
     throw NotOnSurfaceException() << ShapeVector(&point);
+  }
+  virtual Vector getCenter() const {
+    return Vector(0.,0.,0.);
+  }
+  virtual double getRadius() const {
+    return std::numeric_limits<double>::infinity();
   }
   virtual LineSegmentSet getLineIntersections(const Line &line) const{
@@ -77 +86 @@
     throw NotOnSurfaceException() << ShapeVector(&point);
   }
+  virtual Vector getCenter() const {
+    return Vector(0.,0.,0.);
+  }
+  virtual double getRadius() const {
+    return 0.;
+  }
   virtual LineSegmentSet getLineIntersections(const Line &line) const{
     return LineSegmentSet(line);
@@ -99 +114 @@
   virtual bool isOnSurface(const Vector &point) const;
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException);
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;
@@ -115 +132 @@
   virtual bool isOnSurface(const Vector &point) const;
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException);
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;
@@ -131 +150 @@
   virtual bool isOnSurface(const Vector &point) const;
   virtual Vector getNormal(const Vector &point) const throw(NotOnSurfaceException);
+  virtual Vector getCenter() const;
+  virtual double getRadius() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;

src/Shapes/unittests/BaseShapesUnitTest.cpp

@@ -34 +34 @@
 #include "Shapes/BaseShapes.hpp"
 #include "Shapes/Shape.hpp"
+#include "Shapes/ShapeOps.hpp"
 
 #include "BaseShapesUnitTest.hpp"
@@ -658 +659 @@
   CPPUNIT_ASSERT_EQUAL((size_t)194, PointsOnSurface.size());
 }
-

src/Shapes/unittests/ShapeOpsUnitTest.cpp

@@ -23 +23 @@
 
 #include <cmath>
+#include <limits>
 
 #ifdef HAVE_TESTRUNNER
@@ -107 +108 @@
 }
 
+void ShapeOpsTest::getCenterTest()
+{
+  Shape s = Sphere();
+  Shape t = Sphere(Vector(2.,0.,0.),1.);
+  Vector offset(1.,0.,0);
+  RealSpaceMatrix M;
+  M.setRotation(45.,0.,0.);
+
+  // Sphere
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0), s.getCenter() );
+
+    // translated sphere
+    CPPUNIT_ASSERT_EQUAL( offset, translate(s, offset).getCenter() );
+
+    // resized sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0), resize(s, 2.).getCenter() );
+
+    // stretched sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0), stretch(s, Vector(2.,1.,1.)).getCenter() );
+
+    // transformed sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0), transform(s, M).getCenter() );
+
+    // resized and translated sphere
+    CPPUNIT_ASSERT_EQUAL( offset, translate(resize(s, 2.), offset).getCenter() );
+  }
+
+  // AND spheres
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( Vector(1.,0.,0), (s && t).getCenter() );
+
+    // translated sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(2.,0.,0), translate((s && t), offset).getCenter() );
+
+    // resized sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(1.,0.,0), resize((s && t), 2.).getCenter() );
+
+    // stretched sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(1.5,0.,0), (stretch(s, Vector(2.,1.,1.)) && t).getCenter() );
+
+    // transformed sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(1.,0.,0), (transform(s, M) && t).getCenter() );
+
+    // resized and translated sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(2.,0.,0), translate(resize((s && t), 2.), offset).getCenter() );
+  }
+
+  // OR spheres
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( Vector(1.,0.,0), (s || t).getCenter() );
+
+    // translated sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(2.,0.,0), translate((s || t), offset).getCenter() );
+
+    // resized sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(1.,0.,0), resize((s || t), 2.).getCenter() );
+
+    // stretched sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(0.5,0.,0), (stretch(s, Vector(2.,1.,1.)) || t).getCenter() );
+
+    // transformed sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(1.,0.,0), (transform(s, M) || t).getCenter() );
+
+    // resized and translated sphere
+    CPPUNIT_ASSERT_EQUAL( Vector(2.,0.,0), translate(resize((s || t), 2.), offset).getCenter() );
+  }
+
+  // NOT spheres
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0), (!s).getCenter() );
+  }
+}
+
+void ShapeOpsTest::getRadiusTest()
+{
+  Shape s = Sphere();
+  Shape t = Sphere(Vector(2.,0.,0.),1.);
+  Vector offset(1.,0.,0);
+  RealSpaceMatrix M;
+  M.setRotation(45.,0.,0.);
+
+  // Sphere
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( 1., s.getRadius() );
+
+    // translated sphere
+    CPPUNIT_ASSERT_EQUAL( 1., translate(s, offset).getRadius() );
+
+    // resized sphere
+    CPPUNIT_ASSERT_EQUAL( 2., resize(s, 2.).getRadius() );
+
+    // stretched sphere
+    CPPUNIT_ASSERT_EQUAL( 2., stretch(s, Vector(2.,1.,1.)).getRadius() );
+
+    // transformed sphere
+    CPPUNIT_ASSERT_EQUAL( 1., transform(s, M).getRadius() );
+
+    // resized and translated sphere
+    CPPUNIT_ASSERT_EQUAL( 2., translate(resize(s, 2.), offset).getRadius() );
+  }
+
+  // AND spheres
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( 1., (s && t).getRadius() );
+
+    // translated sphere
+    CPPUNIT_ASSERT_EQUAL( 1., translate((s && t), offset).getRadius() );
+
+    // resized sphere
+    CPPUNIT_ASSERT_EQUAL( 2., resize((s && t), 2.).getRadius() );
+
+    // stretched sphere
+    CPPUNIT_ASSERT_EQUAL( 1., (stretch(s, Vector(2.,1.,1.)) && t).getRadius() );
+
+    // transformed sphere
+    CPPUNIT_ASSERT_EQUAL( 1., (transform(s, M) && t).getRadius() );
+
+    // resized and translated sphere
+    CPPUNIT_ASSERT_EQUAL( 2., translate(resize((s && t), 2.), offset).getRadius() );
+  }
+
+  // OR spheres
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( 2., (s || t).getRadius() );
+
+    // translated sphere
+    CPPUNIT_ASSERT_EQUAL( 2., translate((s || t), offset).getRadius() );
+
+    // resized sphere
+    CPPUNIT_ASSERT_EQUAL( 4., resize((s || t), 2.).getRadius() );
+
+    // stretched sphere
+    CPPUNIT_ASSERT_EQUAL( 2.5, (stretch(s, Vector(2.,1.,1.)) || t).getRadius() );
+
+    // transformed sphere
+    CPPUNIT_ASSERT_EQUAL( 2., (transform(s, M) || t).getRadius() );
+
+    // resized and translated sphere
+    CPPUNIT_ASSERT_EQUAL( 4., translate(resize((s || t), 2.), offset).getRadius() );
+  }
+
+  // NOT spheres
+  {
+    // sphere at origin
+    CPPUNIT_ASSERT_EQUAL( std::numeric_limits<double>::infinity(), (!s).getRadius() );
+  }
+}
+

src/Shapes/unittests/ShapeOpsUnitTest.hpp

@@ -24 +24 @@
   CPPUNIT_TEST ( stretchTest );
   CPPUNIT_TEST ( transformTest );
+  CPPUNIT_TEST ( getCenterTest );
+  CPPUNIT_TEST ( getRadiusTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -34 +36 @@
   void stretchTest();
   void transformTest();
+  void getCenterTest();
+  void getRadiusTest();
 };