Changeset bbf1bd for src/LinearAlgebra/Vector.cpp

Timestamp:

Dec 4, 2010, 11:54:32 PM (14 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:

6e06bd, b4cf2b

Parents:

5ada94

git-author:

Frederik Heber <heber@…> (11/15/10 20:00:30)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:54:32)

Message:

Extended VectorContent class.

• VectorContent formerly has been just a structure to contain the gsl_vector due to forward declaration reasons.
• now VectorContent is a true wrapper to gsl_vector, i.e. all functionality that is now specific to 3 dimensions has been shifted from GSLVector over to VectorContent.
• VectorContentView is preserved to allow for VectorContent as a view on a row or column of a matrix.
• changed and renamed unit test gslvectorunittest -> VectorContentUnitTest
• GSLVector is not used anymore anywhere
• one long-sough error was a missing assignment operator filled-in in a wrong manner by the compiler for VectorContent.

Note that:

• gsl_vector is still used at many places

File:

• src/LinearAlgebra/Vector.cpp (modified) (2 diffs)

src/LinearAlgebra/Vector.cpp

@@ -41 +41 @@
 Vector::Vector()
 {
-  content = new VectorContent();
-};
-
-/**
- * Copy constructor
- */
-
+  content = new VectorContent((size_t) NDIM);
+};
+
+/** Copy constructor.
+ * \param &src source Vector reference
+ */
 Vector::Vector(const Vector& src)
 {
-  content = new VectorContent();
-  gsl_vector_memcpy(content->content, src.content->content);
+  content = new VectorContent(*(src.content));
 }
 
 /** Constructor of class vector.
+ * \param x1 first component
+ * \param x2 second component
+ * \param x3 third component
  */
 Vector::Vector(const double x1, const double x2, const double x3)
 {
-  content = new VectorContent();
-  gsl_vector_set(content->content,0,x1);
-  gsl_vector_set(content->content,1,x2);
-  gsl_vector_set(content->content,2,x3);
+  content = new VectorContent((size_t) NDIM);
+  content->at(0) = x1;
+  content->at(1) = x2;
+  content->at(2) = x3;
 };
 
 /** Constructor of class vector.
+ * \param x[3] three values to initialize Vector with
  */
 Vector::Vector(const double x[3])
 {
-  content = new VectorContent();
-  gsl_vector_set(content->content,0,x[0]);
-  gsl_vector_set(content->content,1,x[1]);
-  gsl_vector_set(content->content,2,x[2]);
-};
-
-Vector::Vector(VectorContent *_content) :
-  content(_content)
-{}
-
-/**
- * Assignment operator
+  content = new VectorContent((size_t) NDIM);
+  for (size_t i = NDIM; i--; )
+    content->at(i) = x[i];
+};
+
+/** Copy constructor of class vector from VectorContent.
+ * \note This is destructive, i.e. we take over _content.
+ */
+Vector::Vector(VectorContent *&_content) :
+    content(_content)
+{
+  _content = NULL;
+}
+
+/** Copy constructor of class vector from VectorContent.
+ * \note This is non-destructive, i.e. _content is copied.
+ */
+Vector::Vector(VectorContent &_content)
+{
+  content = new VectorContent(_content);
+}
+
+/** Assignment operator.
+ * \param &src source vector to assign \a *this to
+ * \return reference to \a *this
  */
 Vector& Vector::operator=(const Vector& src){
   // check for self assignment
   if(&src!=this){
-    gsl_vector_memcpy(content->content, src.content->content);
+    *content = *(src.content);
   }
   return *this;
@@ -90 +105 @@
 
 /** Desctructor of class vector.
+ * Vector::content is deleted.
  */
 Vector::~Vector() {