Changeset c67c65 for src/Shapes

Timestamp:

Mar 30, 2012, 9:18:25 AM (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:

595cfd

Parents:

7672551

git-author:

Frederik Heber <heber@…> (01/30/12 08:18:04)

git-committer:

Frederik Heber <heber@…> (03/30/12 09:18:25)

Message:

Added preliminary getVolume() and getSurfaceArea() implementation to all Shapes.

• only BaseShapes are truely usable, the rest is mostly marked as TODO.
• the problem is that intersections are not so easy to handle. Probably, we have to use polygonal intersections there and approximate volume calculations.
• the functions return -1 when not implemented yet. this is preparatory to start approximate calculations at the top node of the Shape "graph" if -1. is returned from the implementation.

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) (4 diffs)
• ShapeOps_impl.hpp (modified) (4 diffs)
• Shape_impl.hpp (modified) (6 diffs)

src/Shapes/BaseShapes.cpp

@@ -60 +60 @@
 {
   return 1.;
+}
+
+double Sphere_impl::getVolume() const
+{
+        return (4./3.)*M_PI; // 4/3 pi r^3
+}
+
+double Sphere_impl::getSurfaceArea() const
+{
+        return 2.*M_PI; // 2 pi r^2
 }
 
@@ -194 +204 @@
 }
 
+double Cuboid_impl::getVolume() const
+{
+        return 1.; // l^3
+}
+
+double Cuboid_impl::getSurfaceArea() const
+{
+        return 6.;      // 6 * l^2
+}
+
 LineSegmentSet Cuboid_impl::getLineIntersections(const Line &line) const{
   LineSegmentSet res(line);

src/Shapes/BaseShapes_impl.hpp

@@ -28 +28 @@
   virtual Vector getCenter() const;
   virtual double getRadius() const;
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;
@@ -41 +43 @@
   virtual Vector getCenter() const;
   virtual double getRadius() const;
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;

src/Shapes/Shape.cpp

@@ -57 +57 @@
 double Shape::getRadius() const{
   return impl->getRadius();
+}
+
+/** Returns the volume of the Shape.
+ *
+ * If the underlying implementation does not have a working implementation,
+ * i.e. returns -1., then we use an approximate method to calculate the
+ * volume via a mesh of grid points and checking for isInside (basically
+ * a Monte-Carlo integration of the volume).
+ *
+ * \return volume of the shape
+ */
+double Shape::getVolume() const
+{
+        const double volume = impl->getVolume();
+        if (volume  != -1.) {
+                return volume;
+        } else {
+                ASSERT(0, "Shape::getVolume() - functionality not implemented for this specific shape.");
+        }
+}
+
+/** Returns the surface area of the Shape.
+ *
+ * If the underlying implementation does not have a working implementation,
+ * i.e. returns -1., then we use the working filling of the shapes surface
+ * with points and subsequent tesselation and obtaining the approximate
+ * surface area therefrom.
+ *
+ * @return surface area of the Shape
+ */
+double Shape::getSurfaceArea() const
+{
+        const double surfacearea = impl->getSurfaceArea();
+        if (surfacearea != -1.) {
+                return surfacearea;
+        } else {
+                ASSERT(0, "Shape::getSurfaceArea() - functionality not implemented for this specific shape.");
+        }
 }
 
@@ -192 +230 @@
 }
 
+double AndShape_impl::getVolume() const
+{
+        // TODO
+        return -1.;
+}
+
+double AndShape_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.;
+}
+
 LineSegmentSet AndShape_impl::getLineIntersections(const Line &line) const{
   return intersect(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
@@ -304 +354 @@
 }
 
+double OrShape_impl::getVolume() const
+{
+        // TODO
+        return -1.;
+}
+
+double OrShape_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.;
+}
+
 LineSegmentSet OrShape_impl::getLineIntersections(const Line &line) const{
   return merge(lhs->getLineIntersections(line),rhs->getLineIntersections(line));
@@ -374 +436 @@
 }
 
+double NotShape_impl::getVolume() const
+{
+        // TODO
+        return -1.; //-arg->getVolume();
+}
+
+double NotShape_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.; // -arg->getSurfaceArea();
+}
+
 LineSegmentSet NotShape_impl::getLineIntersections(const Line &line) const{
   return invert(arg->getLineIntersections(line));

src/Shapes/Shape.hpp

@@ -44 +44 @@
   Vector getCenter() const;
   double getRadius() const;
+  double getVolume() const;
+  double getSurfaceArea() const;
 
   LineSegmentSet getLineIntersections(const Line&) const;

src/Shapes/ShapeOps.cpp

@@ -111 +111 @@
 Resize_impl::~Resize_impl(){}
 
+double Resize_impl::getVolume() const
+{
+        return getArg()->getVolume() * size;
+}
+
+double Resize_impl::getSurfaceArea() const
+{
+        return getArg()->getSurfaceArea() * size;
+}
+
+
 bool Resize_impl::isInside(const Vector& point) const{
   return getArg()->isInside((1/size) * point);
@@ -175 +186 @@
 }
 
+double Translate_impl::getVolume() const
+{
+        return getArg()->getVolume();
+}
+
+double Translate_impl::getSurfaceArea() const
+{
+        return getArg()->getSurfaceArea();
+}
 
 Vector Translate_impl::translateIn(const Vector& point) const{
@@ -225 +245 @@
 
 Stretch_impl::~Stretch_impl(){}
+
+double Stretch_impl::getVolume() const
+{
+        // TODO
+        return -1.;
+}
+
+double Stretch_impl::getSurfaceArea() const
+{
+        // TODO
+        return -1.;
+}
 
 bool Stretch_impl::isInside(const Vector& point) const{
@@ -291 +323 @@
 Transform_impl::~Transform_impl(){}
 
+double Transform_impl::getVolume() const
+{
+        return getArg()->getVolume();
+}
+
+double Transform_impl::getSurfaceArea() const
+{
+        return getArg()->getSurfaceArea();
+}
+
 bool Transform_impl::isInside(const Vector& point) const{
   return getArg()->isInside(transformationInv * point);

src/Shapes/ShapeOps_impl.hpp

@@ -53 +53 @@
   virtual ~Resize_impl();
 protected:
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual Vector translateIn(const Vector &point) const;
   virtual Vector translateOutPos(const Vector &point) const;
@@ -72 +74 @@
   virtual Vector getCenter() const;
   virtual double getRadius() const;
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual Vector translateIn(const Vector &point) const;
   virtual Vector translateOutPos(const Vector &point) const;
@@ -86 +90 @@
 {
 public:
-  Stretch_impl(const Shape::impl_ptr&, const Vector&);
+
+
+        Stretch_impl(const Shape::impl_ptr&, const Vector&);
   virtual ~Stretch_impl();
 protected:
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual Vector translateIn(const Vector &point) const;
   virtual Vector translateOutPos(const Vector &point) const;
@@ -107 +115 @@
   virtual ~Transform_impl();
 protected:
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual Vector translateIn(const Vector &point) const;
   virtual Vector translateOutPos(const Vector &point) const;

src/Shapes/Shape_impl.hpp

@@ -39 +39 @@
   virtual Vector getCenter() const=0;
   virtual double getRadius() const=0;
+  virtual double getVolume() const=0;
+  virtual double getSurfaceArea() const=0;
   virtual LineSegmentSet getLineIntersections(const Line&) const=0;
   virtual std::string toString() const =0;
@@ -63 +65 @@
     return std::numeric_limits<double>::infinity();
   }
+  virtual double getVolume() const
+  {
+        // TODO
+        return 0.;
+  }
+  virtual double getSurfaceArea() const
+  {
+        // TODO
+        return 0.;
+  }
   virtual LineSegmentSet getLineIntersections(const Line &line) const{
     LineSegmentSet res(line);
@@ -100 +112 @@
   virtual double getRadius() const {
     return 0.;
+  }
+  virtual double getVolume() const
+  {
+        return 0.;
+  }
+  virtual double getSurfaceArea() const
+  {
+        return 0.;
   }
   virtual LineSegmentSet getLineIntersections(const Line &line) const{
@@ -128 +148 @@
   virtual Vector getCenter() const;
   virtual double getRadius() const;
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;
@@ -147 +169 @@
   virtual Vector getCenter() const;
   virtual double getRadius() const;
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;
@@ -166 +190 @@
   virtual Vector getCenter() const;
   virtual double getRadius() const;
+  virtual double getVolume() const;
+  virtual double getSurfaceArea() const;
   virtual LineSegmentSet getLineIntersections(const Line&) const;
   virtual std::string toString() const;