Changeset c5186e for src/Shapes

Timestamp:

Aug 10, 2010, 7:24:54 PM (15 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:

23bade, fa1830

Parents:

0d02fb

git-author:

Frederik Heber <heber@…> (08/10/10 19:21:52)

git-committer:

Frederik Heber <heber@…> (08/10/10 19:24:54)

Message:

Added getHomogenousPointsOnSurface() function to Shapes.

• missing is so far: AndShape_impl which is not trivial, as surface is inside of both probably (ASSERT(false,...) present).
• missing also (although trivial): Cuboid_impl (ASSERT(false,...) present).

Location:

src/Shapes

Files:

• BaseShapes.cpp (modified) (3 diffs)
• BaseShapes_impl.hpp (modified) (1 diff)
• Shape.cpp (modified) (5 diffs)
• Shape.hpp (modified) (2 diffs)
• ShapeOps.cpp (modified) (4 diffs)
• ShapeOps_impl.hpp (modified) (4 diffs)
• Shape_impl.hpp (modified) (7 diffs)

src/Shapes/BaseShapes.cpp

@@ -6 +6 @@
  */
 
+#include "Helpers/Assert.hpp"
 #include "Shapes/BaseShapes.hpp"
 #include "Shapes/BaseShapes_impl.hpp"
+
+#include <cmath>
 
 #include "LinearAlgebra/Vector.hpp"
@@ -14 +17 @@
   return point.NormSquared()<=1;
 }
+
+
+/**
+ * algorithm taken from http://www.cgafaq.info/wiki/Evenly_distributed_points_on_sphere
+ * \param N number of points on surface
+ */
+std::vector<Vector> Sphere_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface;
+
+  const double dlength = M_PI*(3.-sqrt(5.));
+  double length = 0;
+  const double dz = 2.0/N;
+  double z = 1. - dz/2.;
+  Vector point;
+  for (int ka = 0; ka<N; ka++){
+    const double r = sqrt(1.-z*z);
+    point.Zero();
+    point[0] = cos(length)*r;
+    point[1] = sin(length)*r;
+    point[2] = z;
+    PointsOnSurface.push_back(point);
+    z = z - dz;
+    length = length + dlength;
+  }
+
+  ASSERT(PointsOnSurface.size() == N, "Sphere_impl::getHomogeneousPointsOnSurface() did not create enough points.");
+  return PointsOnSurface;
+}
+
 
 Shape Sphere(){
@@ -24 +56 @@
 }
 
+/**
+ * \param N number of points on surface
+ */
+std::vector<Vector> Cuboid_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface;
+  ASSERT(false, "Cuboid_impl::getHomogeneousPointsOnSurface() not implemented yet");
+  return PointsOnSurface;
+}
+
 Shape Cuboid(){
   Shape::impl_ptr impl = Shape::impl_ptr(new Cuboid_impl());

src/Shapes/BaseShapes_impl.hpp

@@ -13 +13 @@
 class Sphere_impl : public Shape_impl {
   virtual bool isInside(const Vector &point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 };
 
 class Cuboid_impl : public Shape_impl {
   virtual bool isInside(const Vector &point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 };
 

src/Shapes/Shape.cpp

@@ -9 +9 @@
 #include "Shape_impl.hpp"
 
+
+#include "Helpers/Assert.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
 Shape::Shape(const Shape& src) :
   impl(src.getImpl())
@@ -17 +21 @@
 bool Shape::isInside(const Vector &point) const{
   return impl->isInside(point);
+}
+
+std::vector<Vector> Shape::getHomogeneousPointsOnSurface(const int N) const {
+  return impl->getHomogeneousPointsOnSurface(N);
 }
 
@@ -65 +73 @@
 }
 
+std::vector<Vector> AndShape_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface;
+  ASSERT(false, "AndShape_impl::getHomogeneousPointsOnSurface() not implemented yet");
+  return PointsOnSurface;
+}
+
+
 Shape operator&&(const Shape &lhs,const Shape &rhs){
   Shape::impl_ptr newImpl = Shape::impl_ptr(new AndShape_impl(getShapeImpl(lhs),getShapeImpl(rhs)));
@@ -80 +95 @@
 bool OrShape_impl::isInside(const Vector &point){
   return rhs->isInside(point) || lhs->isInside(point);
+}
+
+std::vector<Vector> OrShape_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface_lhs = lhs->getHomogeneousPointsOnSurface(N);
+  std::vector<Vector> PointsOnSurface_rhs = rhs->getHomogeneousPointsOnSurface(N);
+  std::vector<Vector> PointsOnSurface;
+
+  for (std::vector<Vector>::const_iterator iter = PointsOnSurface_lhs.begin(); iter != PointsOnSurface_lhs.end(); ++iter) {
+    if (!rhs->isInside(*iter))
+      PointsOnSurface.push_back(*iter);
+  }
+  for (std::vector<Vector>::const_iterator iter = PointsOnSurface_rhs.begin(); iter != PointsOnSurface_rhs.end(); ++iter) {
+    if (!lhs->isInside(*iter))
+      PointsOnSurface.push_back(*iter);
+  }
+
+  return PointsOnSurface;
 }
 
@@ -99 +131 @@
 }
 
+std::vector<Vector> NotShape_impl::getHomogeneousPointsOnSurface(const int N) const {
+  // surfaces are the same, only normal direction is different
+  return arg->getHomogeneousPointsOnSurface(N);
+}
+
 Shape operator!(const Shape &arg){
   Shape::impl_ptr newImpl = Shape::impl_ptr(new NotShape_impl(getShapeImpl(arg)));

src/Shapes/Shape.hpp

@@ -10 +10 @@
 
 #include <boost/shared_ptr.hpp>
+
+#include <vector>
 
 class Vector;
@@ -25 +27 @@
 
   bool isInside(const Vector &point) const;
+  std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 
   Shape &operator=(const Shape& rhs);

src/Shapes/ShapeOps.cpp

@@ -25 +25 @@
 }
 
+std::vector<Vector> Resize_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
+  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
+    *iter *= size;
+  }
+  return PointsOnSurface;
+}
+
+
 Shape resize(const Shape &arg,double size){
   Shape::impl_ptr impl = Shape::impl_ptr(new Resize_impl(getShapeImpl(arg),size));
@@ -40 +49 @@
 bool Translate_impl::isInside(const Vector& point){
   return arg->isInside(point-offset);
+}
+
+std::vector<Vector> Translate_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
+  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
+    *iter += offset;
+  }
+  return PointsOnSurface;
 }
 
@@ -68 +85 @@
 }
 
+std::vector<Vector> Stretch_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
+  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
+    (*iter).ScaleAll(reciFactors);
+  }
+  return PointsOnSurface;
+}
+
 Shape stretch(const Shape &arg, const Vector &factors){
   Shape::impl_ptr impl = Shape::impl_ptr(new Stretch_impl(getShapeImpl(arg),factors));
@@ -87 +112 @@
 }
 
+std::vector<Vector> Transform_impl::getHomogeneousPointsOnSurface(const int N) const {
+  std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
+  for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
+    *iter = transformation * (*iter);
+  }
+  return PointsOnSurface;
+}
+
 Shape transform(const Shape &arg, const Matrix &transformation){
   Shape::impl_ptr impl = Shape::impl_ptr(new Transform_impl(getShapeImpl(arg),transformation));

src/Shapes/ShapeOps_impl.hpp

@@ -19 +19 @@
   virtual ~Resize_impl();
   virtual bool isInside(const Vector& point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr arg;
@@ -30 +31 @@
   virtual ~Translate_impl();
   virtual bool isInside(const Vector& point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr arg;
@@ -41 +43 @@
   virtual ~Stretch_impl();
   virtual bool isInside(const Vector& point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr arg;
@@ -53 +56 @@
   virtual ~Transform_impl();
   virtual bool isInside(const Vector& point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr arg;

src/Shapes/Shape_impl.hpp

@@ -9 +9 @@
 #define SHAPE_IMPL_HPP_
 
+#include <vector>
+
 #include "Shapes/Shape.hpp"
+
+class Vector;
 
 class Shape_impl {
@@ -16 +20 @@
   virtual ~Shape_impl(){};
   virtual bool isInside(const Vector &point)=0;
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const=0;
 };
 
@@ -23 +28 @@
     return true;
   }
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const {
+    std::vector<Vector> PointsOnSurface;
+    return PointsOnSurface;
+  }
 };
 
@@ -28 +37 @@
   virtual bool isInside(const Vector &point){
     return false;
+  }
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const {
+    std::vector<Vector> PointsOnSurface;
+    return PointsOnSurface;
   }
 };
@@ -36 +49 @@
   virtual ~AndShape_impl();
   virtual bool isInside(const Vector &point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr lhs;
@@ -46 +60 @@
   virtual ~OrShape_impl();
   virtual bool isInside(const Vector &point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr lhs;
@@ -56 +71 @@
   virtual ~NotShape_impl();
   virtual bool isInside(const Vector &point);
+  virtual std::vector<Vector> getHomogeneousPointsOnSurface(const int N) const;
 private:
   Shape::impl_ptr arg;