Changeset 72e7fa for src

Timestamp:

Apr 9, 2010, 2:45:49 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

273382

Parents:

0a4f7f

Message:

Started work on the VectorComposites

Location:

src

Files:

• Makefile.am (modified) (2 diffs)
• Plane.cpp (modified) (2 diffs)
• Plane.hpp (modified) (1 diff)
• SingleVector.cpp (added)
• SingleVector.hpp (added)
• vector.cpp (modified) (5 diffs)
• vector.hpp (modified) (3 diffs)

src/Makefile.am

@@ -122 +122 @@
                  periodentafel.cpp \
                  Plane.cpp \
+                 SingleVector.cpp \
                  tesselation.cpp \
                  tesselationhelpers.cpp \
@@ -157 +158 @@
          periodentafel.hpp \
          Plane.hpp \
+         SingleVector.hpp \
          stackclass.hpp \
          tesselation.hpp \

src/Plane.cpp

@@ -73 +73 @@
   normalVector(new Vector(_normalVector)),
   offset(_offset)
-{}
+{
+  ASSERT(normalVector->Norm()>MYEPSILON,"Normalvector was zero when constructing a plane.");
+  double factor = 1/normalVector->Norm();
+  // normalize the plane parameters
+  (*normalVector)*=factor;
+  offset*=factor;
+}
 
 Plane::Plane(const Vector &_normalVector, const Vector &_offsetVector) :
@@ -91 +97 @@
 double Plane::getOffset(){
   return offset;
+}
+
+Vector Plane::getOffsetVector() {
+  return getOffset()*getNormal();
 }
 

src/Plane.hpp

@@ -24 +24 @@
 
   // Accessor Functions
+  /**
+   * returns normal Vector for a plane
+   */
   Vector getNormal();
+  /**
+   * returns the distance of the plane from the origin
+   */
   double getOffset();
+  /**
+   * returns a vector that points on the plane.
+   * Same as getOffset()*getNormal();
+   */
+  Vector getOffsetVector();
 
   // some calculations

src/vector.cpp

@@ -431 +431 @@
  * \return a == b
  */
-bool operator==(const Vector& a, const Vector& b)
+bool Vector::operator==(const Vector& b) const
 {
   bool status = true;
   for (int i=0;i<NDIM;i++)
-    status = status && (fabs(a[i] - b[i]) < MYEPSILON);
+    status = status && (fabs((*this)[i] - b[i]) < MYEPSILON);
   return status;
 };
@@ -444 +444 @@
  * \return lhs + a
  */
-const Vector& operator+=(Vector& a, const Vector& b)
-{
-  a.AddVector(&b);
-  return a;
+const Vector& Vector::operator+=(const Vector& b)
+{
+  this->AddVector(&b);
+  return *this;
 };
 
@@ -455 +455 @@
  * \return lhs - a
  */
-const Vector& operator-=(Vector& a, const Vector& b)
-{
-  a.SubtractVector(&b);
-  return a;
+const Vector& Vector::operator-=(const Vector& b)
+{
+  this->SubtractVector(&b);
+  return *this;
 };
 
@@ -477 +477 @@
  * \return a + b
  */
-Vector const operator+(const Vector& a, const Vector& b)
-{
-  Vector x(a);
+Vector const Vector::operator+(const Vector& b) const
+{
+  Vector x = *this;
   x.AddVector(&b);
   return x;
@@ -489 +489 @@
  * \return a - b
  */
-Vector const operator-(const Vector& a, const Vector& b)
-{
-  Vector x(a);
+Vector const Vector::operator-(const Vector& b) const
+{
+  Vector x = *this;
   x.SubtractVector(&b);
   return x;

src/vector.hpp

@@ -23 +23 @@
  */
 class Vector {
+protected:
+  // this struct is used to indicate calls to the Baseconstructor from inside vectors.
+  struct Baseconstructor{};
   public:
 
@@ -28 +31 @@
   Vector(const double x1, const double x2, const double x3);
   Vector(const Vector& src);
-  ~Vector();
+  virtual ~Vector();
 
-  double Distance(const Vector * const y) const;
-  double DistanceSquared(const Vector * const y) const;
-  double DistanceToPlane(const Vector * const PlaneNormal, const Vector * const PlaneOffset) const;
-  double PeriodicDistance(const Vector * const y, const double * const cell_size) const;
-  double PeriodicDistanceSquared(const Vector * const y, const double * const cell_size) const;
-  double ScalarProduct(const Vector * const y) const;
-  double Norm() const;
-  double NormSquared() const;
-  double Angle(const Vector * const y) const;
-  bool IsZero() const;
-  bool IsOne() const;
-  bool IsNormalTo(const Vector * const normal) const;
-  bool IsEqualTo(const Vector * const a) const;
+  virtual double Distance(const Vector * const y) const;
+  virtual double DistanceSquared(const Vector * const y) const;
+  virtual double DistanceToPlane(const Vector * const PlaneNormal, const Vector * const PlaneOffset) const;
+  virtual double PeriodicDistance(const Vector * const y, const double * const cell_size) const;
+  virtual double PeriodicDistanceSquared(const Vector * const y, const double * const cell_size) const;
+  virtual double ScalarProduct(const Vector * const y) const;
+  virtual double Norm() const;
+  virtual double NormSquared() const;
+  virtual double Angle(const Vector * const y) const;
+  virtual bool IsZero() const;
+  virtual bool IsOne() const;
+  virtual bool IsNormalTo(const Vector * const normal) const;
+  virtual bool IsEqualTo(const Vector * const a) const;
 
-  void AddVector(const Vector * const y);
-  void SubtractVector(const Vector * const y);
-  void CopyVector(const Vector * const y);
-  void CopyVector(const Vector &y);
-  void VectorProduct(const Vector * const y);
-  void ProjectOntoPlane(const Vector * const y);
-  void ProjectIt(const Vector * const y);
-  Vector Projection(const Vector * const y) const;
-  void Zero();
-  void One(const double one);
-  void Init(const double x1, const double x2, const double x3);
-  void Normalize();
-  void Translate(const Vector * const x);
-  void Mirror(const Vector * const x);
-  void Scale(const double ** const factor);
-  void Scale(const double * const factor);
-  void Scale(const double factor);
-  void MatrixMultiplication(const double * const M);
-  bool InverseMatrixMultiplication(const double * const M);
-  void KeepPeriodic(const double * const matrix);
-  void LinearCombinationOfVectors(const Vector * const x1, const Vector * const x2, const Vector * const x3, const double * const factors);
-  double CutsPlaneAt(const Vector * const A, const Vector * const B, const Vector * const C) const;
-  bool GetOneNormalVector(const Vector * const x1);
-  bool MakeNormalTo(const Vector &y1);
+  virtual void AddVector(const Vector * const y);
+  virtual void SubtractVector(const Vector * const y);
+  virtual void CopyVector(const Vector * const y);
+  virtual void CopyVector(const Vector &y);
+  virtual void VectorProduct(const Vector * const y);
+  virtual void ProjectOntoPlane(const Vector * const y);
+  virtual void ProjectIt(const Vector * const y);
+  virtual Vector Projection(const Vector * const y) const;
+  virtual void Zero();
+  virtual void One(const double one);
+  virtual void Init(const double x1, const double x2, const double x3);
+  virtual void Normalize();
+  virtual void Translate(const Vector * const x);
+  virtual void Mirror(const Vector * const x);
+  virtual void Scale(const double ** const factor);
+  virtual void Scale(const double * const factor);
+  virtual void Scale(const double factor);
+  virtual void MatrixMultiplication(const double * const M);
+  virtual bool InverseMatrixMultiplication(const double * const M);
+  virtual void KeepPeriodic(const double * const matrix);
+  virtual void LinearCombinationOfVectors(const Vector * const x1, const Vector * const x2, const Vector * const x3, const double * const factors);
+  virtual double CutsPlaneAt(const Vector * const A, const Vector * const B, const Vector * const C) const;
+  virtual bool GetOneNormalVector(const Vector * const x1);
+  virtual bool MakeNormalTo(const Vector &y1);
   //bool SolveSystem(Vector * x1, Vector * x2, Vector * y, const double alpha, const double beta, const double c);
-  bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
-  void WrapPeriodically(const double * const M, const double * const Minv);
+  virtual bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
+  virtual void WrapPeriodically(const double * const M, const double * const Minv);
 
   // Accessors ussually come in pairs... and sometimes even more than that
-  double& operator[](size_t i);
-  const double& operator[](size_t i) const;
-  double& at(size_t i);
-  const double& at(size_t i) const;
+  virtual double& operator[](size_t i);
+  virtual const double& operator[](size_t i) const;
+  virtual double& at(size_t i);
+  virtual const double& at(size_t i) const;
 
   // Assignment operator
-  Vector &operator=(const Vector& src);
+  virtual Vector &operator=(const Vector& src);
 
   // Access to internal structure
-  double* get();
+  virtual double* get();
+
+  // operators for mathematical operations
+  bool operator==(const Vector& b) const;
+  const Vector& operator+=(const Vector& b);
+  const Vector& operator-=(const Vector& b);
+  Vector const operator+(const Vector& b) const;
+  Vector const operator-(const Vector& b) const;
 
 private:
@@ -90 +100 @@
 
 ostream & operator << (ostream& ost, const Vector &m);
-bool operator==(const Vector& a, const Vector& b);
-const Vector& operator+=(Vector& a, const Vector& b);
-const Vector& operator-=(Vector& a, const Vector& b);
 const Vector& operator*=(Vector& a, const double m);
 Vector const operator*(const Vector& a, const double m);
 Vector const operator*(const double m, const Vector& a);
-Vector const operator+(const Vector& a, const Vector& b);
-Vector const operator-(const Vector& a, const Vector& b);
-
 
 #endif /*VECTOR_HPP_*/