Changeset d61161 for src/Shapes

Timestamp:

Nov 19, 2012, 10:27:51 AM (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:

d5307b

Parents:

286a967 (diff), 315351 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'michi-list-query-validator' into stable

Location:

src/Shapes

Files:

• BaseShapes.cpp (modified) (6 diffs)
• Makefile.am (modified) (2 diffs)
• Shape.cpp (modified) (2 diffs)
• Shape.hpp (modified) (2 diffs)
• ShapeFactory.cpp (added)
• ShapeFactory.hpp (added)
• ShapeRegistry.cpp (added)
• ShapeRegistry.hpp (added)
• ShapeType.hpp (modified) (1 diff)
• unittests/Makefile.am (modified) (3 diffs)
• unittests/ShapeFactoryUnitTest.cpp (added)
• unittests/ShapeFactoryUnitTest.hpp (added)
• unittests/ShapeRegistryUnitTest.cpp (added)
• unittests/ShapeRegistryUnitTest.hpp (added)

src/Shapes/BaseShapes.cpp

@@ -61 +61 @@
 
 bool Cylinder_impl::isOnSurface(const Vector &point) const {
-  return fabs(Vector(point[0], point[1], 0.0).NormSquared()-1.0)<MYEPSILON &&
-      (point[2] > -1.0-MYEPSILON) && (point[2] < 1.0+MYEPSILON);
+  // on the side?
+  if (fabs(Vector(point[0], point[1], 0.0).NormSquared()-1.0)<MYEPSILON &&
+      (point[2] > -1.0-MYEPSILON) && (point[2] < 1.0+MYEPSILON))
+    return true;
+  // on top/bottom?
+  if ((Vector(point[0], point[1], 0.0).NormSquared()< 1.0 + MYEPSILON) &&
+      ((fabs(point[2]-1)<MYEPSILON) || (fabs(point[2]+1)<MYEPSILON)))
+      return true;
+  return false;
 
 }
@@ -71 +78 @@
   }
 
-  if ((fabs(point[2]-1)<MYEPSILON) || (fabs(point[2])<MYEPSILON))
-      return Vector(0.0, 0.0, point[2]);
+  Vector n = Vector(0, 0, 0);
+  if ((fabs(point[2]-1)<MYEPSILON) || (fabs(point[2]+1)<MYEPSILON))
+      n += Vector(0.0, 0.0, point[2]);
   else
-    return Vector(point[0], point[1], 0.0);
+    n += Vector(point[0], point[1], 0.0);
+  n.Normalize();
+  return n;
 }
 
@@ -109 +119 @@
     std::vector<double> solutions;
 
-    // Common routine to solve quadratic quations, anywhere?
+    // Common routine to solve quadratic equations, anywhere?
     const double neg_p_half = -B/(2.0*A);
     const double q = C/A;
@@ -168 +178 @@
     
     for(int useg=0; useg<nu; useg++)
-        for(int zseg=0; zseg<nz; zseg++)
+        for(int zseg=0; zseg<=nz; zseg++)
             result.push_back(Vector(cos(useg*dphi), sin(useg*dphi), zseg*dz-1.0));
 
@@ -366 +376 @@
   // figure out on which sides the Vector lies (maximum 3, when it is in a corner)
   for(int i=NDIM;i--;){
-    if(fabs(fabs(point[i])-1)<MYEPSILON){
+    if((fabs(point[i])<MYEPSILON) || (fabs(point[i]-1)<MYEPSILON)){
       // add the scaled (-1/+1) Vector to the set of surface vectors
-      res[i] = point[i];
+      res[i] = point[i] * 2.0 - 1.0;
     }
   }
@@ -442 +452 @@
 std::vector<Vector> Cuboid_impl::getHomogeneousPointsOnSurface(const size_t N) const {
   std::vector<Vector> PointsOnSurface;
-  ASSERT(false, "Cuboid_impl::getHomogeneousPointsOnSurface() not implemented yet");
+  // sides
+  int n = sqrt((N - 1) / 6) + 1;
+  for (int i=0; i<=n; i++){
+    double ii = (double)i / (double)n;
+    for (int k=0; k<n; k++){
+      double kk = (double)k / (double)n;
+      PointsOnSurface.push_back(Vector(ii, kk, 1));
+      PointsOnSurface.push_back(Vector(ii, 1, 1-kk));
+      PointsOnSurface.push_back(Vector(ii, 1-kk, 0));
+      PointsOnSurface.push_back(Vector(ii, 0, kk));
+    }
+  }
+  // top and bottom
+  for (int i=1; i<n; i++){
+    double ii = (double)i / (double)n;
+    for (int k=1; k<n; k++){
+      double kk = (double)k / (double)n;
+      PointsOnSurface.push_back(Vector(0, ii, kk));
+      PointsOnSurface.push_back(Vector(1, ii, kk));
+    }
+  }
   return PointsOnSurface;
 }

src/Shapes/Makefile.am

@@ -5 +5 @@
   Shapes/BaseShapes.cpp \
   Shapes/Shape.cpp \
-  Shapes/ShapeOps.cpp
+  Shapes/ShapeFactory.cpp \
+  Shapes/ShapeOps.cpp \
+  Shapes/ShapeRegistry.cpp
 SHAPEHEADER = \
   Shapes/BaseShapes.hpp \
@@ -12 +14 @@
   Shapes/Shape_impl.hpp \
   Shapes/ShapeExceptions.hpp \
+  Shapes/ShapeFactory.hpp \
   Shapes/ShapeOps.hpp \
   Shapes/ShapeOps_impl.hpp \
+  Shapes/ShapeRegistry.hpp \
   Shapes/ShapeType.hpp
 

src/Shapes/Shape.cpp

@@ -52 +52 @@
 
 Shape::Shape(const Shape& src) :
-  impl(src.getImpl())
+  impl(src.getImpl()), name(src.getName())
 {}
 
@@ -75 +75 @@
 double Shape::getRadius() const{
   return impl->getRadius();
+}
+
+void Shape::setName(const std::string &_name){
+  name = _name;
+}
+
+std::string Shape::getName() const{
+  return name;
 }
 

src/Shapes/Shape.hpp

@@ -58 +58 @@
   enum ShapeType getType() const;
 
+  void setName(const std::string &_name);
+  std::string getName() const;
+
 protected:
   impl_ptr getImpl() const;
@@ -63 +66 @@
 private:
   impl_ptr impl;
+  std::string name;
 };
 

src/Shapes/ShapeType.hpp

@@ -22 +22 @@
         PolygonType,
         CombinedType,
-        MAX_ShapeType,
-    CylinderType
+  CylinderType,
+        MAX_ShapeType
 };
 

src/Shapes/unittests/Makefile.am

@@ -5 +5 @@
 SHAPETESTSSOURCES = \
         ../Shapes/unittests/BaseShapesUnitTest.cpp \
+        ../Shapes/unittests/ShapeFactoryUnitTest.cpp \
         ../Shapes/unittests/ShapeOpsUnitTest.cpp \
+        ../Shapes/unittests/ShapeRegistryUnitTest.cpp \
         ../Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp
 
 SHAPETESTSHEADERS= \
         ../Shapes/unittests/BaseShapesUnitTest.hpp \
+        ../Shapes/unittests/ShapeFactoryUnitTest.hpp \
         ../Shapes/unittests/ShapeOpsUnitTest.hpp \
+        ../Shapes/unittests/ShapeRegistryUnitTest.hpp \
         ../Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp
 
 SHAPETESTS = \
   BaseShapesUnitTest \
+  ShapeFactoryUnitTest \
   ShapeOpsUnitTest \
+  ShapeRegistryUnitTest \
   Shape_HomogeneousPointsUnitTest
   
@@ -38 +44 @@
 BaseShapesUnitTest_LDADD = $(SHAPELIBS)
 
+ShapeFactoryUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Shapes/unittests/ShapeFactoryUnitTest.cpp \
+        ../Shapes/unittests/ShapeFactoryUnitTest.hpp \
+        ../Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp \
+        ../Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp
+nodist_ShapeFactoryUnitTest_SOURCES = \
+        ../Helpers/defs.hpp \
+        ../Helpers/defs.cpp
+ShapeFactoryUnitTest_LDADD = $(SHAPELIBS)
+
 ShapeOpsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
         ../Shapes/unittests/ShapeOpsUnitTest.cpp \
@@ -47 +63 @@
         ../Helpers/defs.cpp
 ShapeOpsUnitTest_LDADD = $(SHAPELIBS)
+
+ShapeRegistryUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Shapes/unittests/ShapeRegistryUnitTest.cpp \
+        ../Shapes/unittests/ShapeRegistryUnitTest.hpp \
+        ../Shapes/unittests/stubs/ApproximateShapeAreaStub.cpp \
+        ../Shapes/unittests/stubs/ApproximateShapeVolumeStub.cpp
+nodist_ShapeRegistryUnitTest_SOURCES = \
+        ../Helpers/defs.hpp \
+        ../Helpers/defs.cpp
+ShapeRegistryUnitTest_LDADD = $(SHAPELIBS)
 
 Shape_HomogeneousPointsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \