Changeset 5a8d61

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:

3e1b7b

Parents:

6acc2f3

git-author:

Frederik Heber <heber@…> (01/19/12 00:55:04)

git-committer:

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

Message:

Added new function to all Shape: getHomogeneousPointsInVolume().

• basically it is not implemented except for ShapeOps, yet.
• there is an initial unit test Shape_HomogeneousPointsUnitTest.

Location:

src/Shapes

Files:

• BaseShapes.cpp (modified) (2 diffs)
• BaseShapes_impl.hpp (modified) (2 diffs)
• Shape.cpp (modified) (4 diffs)
• Shape.hpp (modified) (1 diff)
• ShapeOps.cpp (modified) (6 diffs)
• ShapeOps_impl.hpp (modified) (5 diffs)
• Shape_impl.hpp (modified) (7 diffs)
• unittests/Makefile.am (modified) (2 diffs)
• unittests/Shape_HomogeneousPointsUnitTest.cpp (added)
• unittests/Shape_HomogeneousPointsUnitTest.hpp (added)

src/Shapes/BaseShapes.cpp

@@ -131 +131 @@
 }
 
+std::vector<Vector> Sphere_impl::getHomogeneousPointsInVolume(const size_t N) const {
+        ASSERT(0,
+                        "Sphere_impl::getHomogeneousPointsInVolume() - not implemented.");
+        return std::vector<Vector>();
+}
 
 Shape Sphere(){
@@ -237 +242 @@
 }
 
+std::vector<Vector> Cuboid_impl::getHomogeneousPointsInVolume(const size_t N) const {
+        ASSERT(0,
+                        "Cuboid_impl::getHomogeneousPointsInVolume() - not implemented.");
+        return std::vector<Vector>();
+}
+
 Shape Cuboid(){
   Shape::impl_ptr impl = Shape::impl_ptr(new Cuboid_impl());

src/Shapes/BaseShapes_impl.hpp

@@ -32 +32 @@
   virtual enum ShapeType getType() const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 };
 
@@ -44 +45 @@
   virtual enum ShapeType getType() const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 };
 

src/Shapes/Shape.cpp

@@ -65 +65 @@
 std::vector<Vector> Shape::getHomogeneousPointsOnSurface(const size_t N) const {
   return impl->getHomogeneousPointsOnSurface(N);
+}
+
+std::vector<Vector> Shape::getHomogeneousPointsInVolume(const size_t N) const {
+        return impl->getHomogeneousPointsInVolume(N);
 }
 
@@ -217 +221 @@
 }
 
+std::vector<Vector> AndShape_impl::getHomogeneousPointsInVolume(const size_t N) const {
+        ASSERT(0,
+                        "AndShape_impl::getHomogeneousPointsInVolume() - not implemented.");
+        return std::vector<Vector>();
+}
+
 
 Shape operator&&(const Shape &lhs,const Shape &rhs){
@@ -323 +333 @@
 }
 
+std::vector<Vector> OrShape_impl::getHomogeneousPointsInVolume(const size_t N) const {
+        ASSERT(0,
+                        "OrShape_impl::getHomogeneousPointsInVolume() - not implemented.");
+        return std::vector<Vector>();
+}
+
 Shape operator||(const Shape &lhs,const Shape &rhs){
   Shape::impl_ptr newImpl = Shape::impl_ptr(new OrShape_impl(getShapeImpl(lhs),getShapeImpl(rhs)));
@@ -373 +389 @@
   // surfaces are the same, only normal direction is different
   return arg->getHomogeneousPointsOnSurface(N);
+}
+
+std::vector<Vector> NotShape_impl::getHomogeneousPointsInVolume(const size_t N) const {
+        ASSERT(0,
+                        "NotShape_impl::getHomogeneousPointsInVolume() - not implemented.");
+        return std::vector<Vector>();
 }
 

src/Shapes/Shape.hpp

@@ -47 +47 @@
   LineSegmentSet getLineIntersections(const Line&) const;
   std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 
   Shape &operator=(const Shape& rhs);

src/Shapes/ShapeOps.cpp

@@ -19 +19 @@
 
 #include "CodePatterns/MemDebug.hpp"
+
+#include <algorithm>
+#include <boost/bind.hpp>
 
 #include "Shapes/ShapeExceptions.hpp"
@@ -87 +90 @@
 
 std::vector<Vector> ShapeOpsBase_impl::getHomogeneousPointsOnSurface(const size_t N) const {
-  return getArg()->getHomogeneousPointsOnSurface(N);;
+  return getArg()->getHomogeneousPointsOnSurface(N);
+}
+
+std::vector<Vector> ShapeOpsBase_impl::getHomogeneousPointsInVolume(const size_t N) const {
+  return getArg()->getHomogeneousPointsInVolume(N);
 }
 
@@ -128 +135 @@
 std::vector<Vector> Resize_impl::getHomogeneousPointsOnSurface(const size_t N) const {
   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
-  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
-    *iter *= size;
-  }
-  return PointsOnSurface;
+  std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
+                boost::bind(&Vector::operator*, _1, size) );
+  return PointsOnSurface;
+}
+
+std::vector<Vector> Resize_impl::getHomogeneousPointsInVolume(const size_t N) const {
+  std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
+  std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
+                boost::bind(&Vector::operator*, _1, size) );
+        return std::vector<Vector>();
 }
 
@@ -183 +196 @@
 std::vector<Vector> Translate_impl::getHomogeneousPointsOnSurface(const size_t N) const {
   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
-  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
-    *iter += offset;
-  }
+  std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
+                boost::bind(&Vector::operator+, _1, offset) );
+  return PointsOnSurface;
+}
+
+std::vector<Vector> Translate_impl::getHomogeneousPointsInVolume(const size_t N) const {
+  std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
+  std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
+                boost::bind(&Vector::operator+, _1, offset) );
   return PointsOnSurface;
 }
@@ -245 +264 @@
 std::vector<Vector> Stretch_impl::getHomogeneousPointsOnSurface(const size_t N) const {
   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
-  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
-    (*iter).ScaleAll(reciFactors);
-  }
+  std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
+                boost::bind( static_cast<void (Vector::*)(const Vector&)>(&Vector::ScaleAll), _1, reciFactors) );
+  return PointsOnSurface;
+}
+
+std::vector<Vector> Stretch_impl::getHomogeneousPointsInVolume(const size_t N) const {
+  std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
+  std::for_each(PointsOnSurface.begin(), PointsOnSurface.end(),
+      boost::bind( static_cast<void (Vector::*)(const Vector&)>(&Vector::ScaleAll), _1, reciFactors) );
   return PointsOnSurface;
 }
@@ -292 +317 @@
 std::vector<Vector> Transform_impl::getHomogeneousPointsOnSurface(const size_t N) const {
   std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsOnSurface(N);
-  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
-    *iter = transformation * (*iter);
-  }
+  std::transform( PointsOnSurface.begin(), PointsOnSurface.end(), PointsOnSurface.begin(),
+      boost::bind(static_cast<Vector(*)(const RealSpaceMatrix&,const Vector&)>(operator*), transformation, _1));
+  return PointsOnSurface;
+}
+
+std::vector<Vector> Transform_impl::getHomogeneousPointsInVolume(const size_t N) const {
+  std::vector<Vector> PointsOnSurface = getArg()->getHomogeneousPointsInVolume(N);
+  std::transform( PointsOnSurface.begin(), PointsOnSurface.end(), PointsOnSurface.begin(),
+      boost::bind(static_cast<Vector(*)(const RealSpaceMatrix&,const Vector&)>(operator*), transformation, _1));
   return PointsOnSurface;
 }

src/Shapes/ShapeOps_impl.hpp

@@ -37 +37 @@
   virtual enum ShapeType getType() const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 protected:
   virtual Vector translateIn(const Vector &point) const=0;
@@ -58 +59 @@
   virtual bool isInside(const Vector& point) const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   double size;
@@ -76 +78 @@
   virtual bool isInside(const Vector& point) const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   Vector offset;
@@ -92 +95 @@
   virtual bool isInside(const Vector& point) const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   Vector factors;
@@ -109 +113 @@
   virtual bool isInside(const Vector& point) const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   RealSpaceMatrix transformation;

src/Shapes/Shape_impl.hpp

@@ -17 +17 @@
 #include <limits>
 #include <vector>
+
+#include "CodePatterns/Assert.hpp"
 
 #include "Shapes/Shape.hpp"
@@ -40 +42 @@
   virtual enum ShapeType getType() const =0;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const=0;
+  virtual   std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const=0;
 };
 
@@ -74 +77 @@
     return PointsOnSurface;
   }
+  std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const {
+        ASSERT(0,
+                        "Everywhere_impl::getHomogeneousPointsInVolume() - not implemented.");
+        return std::vector<Vector>();
+  }
 };
 
@@ -105 +113 @@
     return PointsOnSurface;
   }
+  std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const {
+        return std::vector<Vector>();
+  }
 };
 
@@ -120 +131 @@
   virtual enum ShapeType getType() const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   Shape::impl_ptr lhs;
@@ -138 +150 @@
   virtual enum ShapeType getType() const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   Shape::impl_ptr lhs;
@@ -156 +169 @@
   virtual enum ShapeType getType() const;
   virtual std::vector<Vector> getHomogeneousPointsOnSurface(const size_t N) const;
+  virtual std::vector<Vector> getHomogeneousPointsInVolume(const size_t N) const;
 private:
   Shape::impl_ptr arg;

src/Shapes/unittests/Makefile.am

@@ -5 +5 @@
 SHAPETESTSSOURCES = \
         ../Shapes/unittests/BaseShapesUnitTest.cpp \
-        ../Shapes/unittests/ShapeOpsUnitTest.cpp
+        ../Shapes/unittests/ShapeOpsUnitTest.cpp \
+        ../Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp
 
 SHAPETESTSHEADERS= \
         ../Shapes/unittests/BaseShapesUnitTest.hpp \
-        ../Shapes/unittests/ShapeOpsUnitTest.hpp
+        ../Shapes/unittests/ShapeOpsUnitTest.hpp \
+        ../Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp
 
 SHAPETESTS = \
   BaseShapesUnitTest \
-  ShapeOpsUnitTest
+  ShapeOpsUnitTest \
+  Shape_HomogeneousPointsUnitTest
   
 TESTS += $(SHAPETESTS)
@@ -41 +44 @@
 ShapeOpsUnitTest_LDADD = $(SHAPELIBS)
 
+Shape_HomogeneousPointsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+        ../Shapes/unittests/Shape_HomogeneousPointsUnitTest.cpp \
+        ../Shapes/unittests/Shape_HomogeneousPointsUnitTest.hpp
+nodist_Shape_HomogeneousPointsUnitTest_SOURCES = \
+        ../Helpers/defs.hpp \
+        ../Helpers/defs.cpp
+Shape_HomogeneousPointsUnitTest_LDADD = $(SHAPELIBS)
+
 
 #AUTOMAKE_OPTIONS = parallel-tests