Changeset 8cbb97 for src/vector.hpp

Timestamp:

Apr 29, 2010, 1:55:21 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:

d79639

Parents:

632bc3 (diff), 753f02 (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 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/tesselationhelpers.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp

File:

• src/vector.hpp (modified) (2 diffs)

src/vector.hpp

@@ -15 +15 @@
 #include <gsl/gsl_multimin.h>
 
+#include <memory>
+
 #include "defs.hpp"
 
@@ -23 +25 @@
  */
 class Vector {
-  public:
-    double x[NDIM];
+protected:
+  // this struct is used to indicate calls to the Baseconstructor from inside vectors.
+  struct Baseconstructor{};
+public:
 
   Vector();
-  Vector(const Vector * const a);
-  Vector(const Vector &a);
   Vector(const double x1, const double x2, const double x3);
-  ~Vector();
+  Vector(const Vector& src);
+  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;
+  // Method implemented by forwarding to the Representation
+
+  double DistanceSquared(const Vector &y) const;
+  Vector GetDistanceVectorToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const;
+  double DistanceToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const;
+  double PeriodicDistance(const Vector &y, const double * const cell_size) const;
+  double PeriodicDistanceSquared(const Vector &y, const double * const cell_size) const;
+  double ScalarProduct(const Vector &y) const;
+  double Angle(const Vector &y) const;
+  bool IsZero() const;
+  bool IsOne() const;
+  bool IsNormalTo(const Vector &normal) const;
+  bool IsEqualTo(const Vector &a) const;
+
+  void AddVector(const Vector &y);
+  void SubtractVector(const Vector &y);
+  void VectorProduct(const Vector &y);
+  void ProjectOntoPlane(const Vector &y);
+  void ProjectIt(const Vector &y);
+  Vector Projection(const Vector &y) const;
+  void Mirror(const Vector &x);
+  void ScaleAll(const double *factor);
+  void Scale(const double factor);
+  void MatrixMultiplication(const double * const M);
+  bool InverseMatrixMultiplication(const double * const M);
+  void KeepPeriodic(const double * const matrix);
+  bool GetOneNormalVector(const Vector &x1);
+  bool MakeNormalTo(const Vector &y1);
+  bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
+  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;
+
+  // Assignment operator
+  Vector &operator=(const Vector& src);
+
+  // Access to internal structure
+  double* get();
+
+  // Methods that are derived directly from other methods
+  double Distance(const Vector &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;
-
-  void AddVector(const Vector * const y);
-  void SubtractVector(const Vector * const y);
-  void CopyVector(const Vector * const y);
-  void CopyVector(const Vector &y);
-  void RotateVector(const Vector * const y, const double alpha);
-  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 Normalize();
   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);
-  void 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;
-  Vector GetDistanceVectorToPlane(const Vector * const PlaneNormal, const Vector * const PlaneOffset) const;
-  bool GetIntersectionWithPlane(const Vector * const PlaneNormal, const Vector * const PlaneOffset, const Vector * const Origin, const Vector * const LineVector);
-  bool GetIntersectionOfTwoLinesOnPlane(const Vector * const Line1a, const Vector * const Line1b, const Vector * const Line2a, const Vector * const Line2b, const Vector *Normal = NULL);
-  bool GetOneNormalVector(const Vector * const x1);
-  bool MakeNormalVector(const Vector * const y1);
-  bool MakeNormalVector(const Vector * const y1, const Vector * const y2);
-  bool MakeNormalVector(const Vector * const x1, const Vector * const x2, const Vector * const x3);
-  bool SolveSystem(Vector * x1, Vector * x2, Vector * y, const double alpha, const double beta, const double c);
-  bool LSQdistance(const Vector ** vectors, int dim);
-  void AskPosition(const double * const cell_size, const bool check);
-  void Output() const;
-  bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
-  void WrapPeriodically(const double * const M, const double * const Minv);
+  void LinearCombinationOfVectors(const Vector &x1, const Vector &x2, const Vector &x3, const double * const factors);
+
+  // 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;
+
+protected:
+
+private:
+  double x[NDIM];
 
 };
 
 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_*/