Changeset 6e06bd for src/LinearAlgebra/VectorContent.hpp

Timestamp:

Dec 5, 2010, 12:19:19 AM (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, Candidate_v1.7.0, 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:

f03705

Parents:

589112 (diff), bbf1bd (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 'MatrixVectorContentRefactoring' into stable

File:

• src/LinearAlgebra/VectorContent.hpp (modified) (1 diff)

src/LinearAlgebra/VectorContent.hpp

@@ -18 +18 @@
  */
 
+#include <iosfwd>
+
 #include <gsl/gsl_vector.h>
 
+class Vector;
+
+/** Dummy structure to create a unique signature.
+ *
+ */
 struct BaseCase{};
 
-struct VectorContent{
-  VectorContent(){
-    content =  gsl_vector_calloc (NDIM);
-  }
-  VectorContent(BaseCase){
+class VectorContent{
+  friend std::ostream & operator<< (std::ostream& ost, const VectorContent &m);
+  friend VectorContent const operator*(const VectorContent& a, const double m);
+  friend VectorContent const operator*(const double m, const VectorContent& a);
+  friend VectorContent const operator+(const VectorContent& a, const VectorContent& b);
+  friend VectorContent const operator-(const VectorContent& a, const VectorContent& b);
 
-  }
-  virtual ~VectorContent(){
-    if(content){
-      gsl_vector_free(content);
-      content = 0;
-    }
-  }
+public:
+  explicit VectorContent(size_t _dim);
+  VectorContent(BaseCase);
+  VectorContent(const VectorContent * const src);
+  VectorContent(const VectorContent & src);
+  virtual ~VectorContent();
+
+  // Accessing
+  double &at(size_t m);
+  const double at(size_t m) const;
+  double & operator[](size_t i);
+  const double operator[](size_t i) const;
+  double *Pointer(size_t m) const;
+  const double *const_Pointer(size_t m) const;
+
+  // Assignment operator
+  VectorContent &operator=(const VectorContent& src);
+
+  // Initializing
+  void setFromDoubleArray(double * x);
+  void setFromVector(Vector &v);
+  void setValue(double x);
+  void setZero();
+  int setBasis(size_t m);
+
+  // Exchanging elements
+  int SwapElements(size_t i, size_t j);
+  int Reverse();
+
+  // checking state
+  bool IsZero() const;
+  bool IsOne() const;
+
+  // properties
+  bool IsNormalTo(const Vector &normal) const;
+  bool IsEqualTo(const Vector &a) const;
+
+  // properties relative to another VectorContent
+  double DistanceSquared(const VectorContent &y) const;
+  double ScalarProduct(const VectorContent &y) const;
+  double Angle(const VectorContent &y) const;
+
+  // operators
+  bool operator==(const VectorContent& b) const;
+  const VectorContent& operator+=(const VectorContent& b);
+  const VectorContent& operator-=(const VectorContent& b);
+  const VectorContent& operator*=(const double m);
+
+  size_t dimension;
   gsl_vector *content;
+private:
 };
 
-struct VectorViewContent : public VectorContent{
+std::ostream & operator << (std::ostream& ost, const VectorContent &m);
+VectorContent const operator*(const VectorContent& a, const double m);
+VectorContent const operator*(const double m, const VectorContent& a);
+VectorContent const operator+(const VectorContent& a, const VectorContent& b);
+VectorContent const operator-(const VectorContent& a, const VectorContent& b);
+
+/** Vector view.
+ * Extension of VectorContent to contain not a gsl_vector but only a view on a
+ * gsl_vector (or row/column in a gsl_matrix).
+ *
+ * We need the above BaseCase here:
+ * content, i.e. the gsl_vector, must not be allocated, as it is just a view
+ * with an internal gsl_vector_view. Hence, BaseCase is just dummy class to
+ * give the constructor a unique signature.
+ */
+struct VectorViewContent : public VectorContent
+{
   VectorViewContent(gsl_vector_view _view) :
     VectorContent(BaseCase()),
     view(_view)
   {
+    dimension = _view.vector.size;
     content=&view.vector;
   }
-  virtual ~VectorViewContent(){
+  ~VectorViewContent(){
     content=0;
   }