Changeset 3dbb9d

Timestamp:

Jul 7, 2010, 1:11:46 PM (14 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:

0eb2dc

Parents:

8e17d6

Message:

Added methods to matrix to create vectors for rows and columns

Location:

src

Files:

• Matrix.cpp (modified) (4 diffs)
• Matrix.hpp (modified) (2 diffs)
• VectorContent.hpp (modified) (2 diffs)

src/Matrix.cpp

@@ -25 +25 @@
   content = new MatrixContent();
   content->content = gsl_matrix_calloc(NDIM, NDIM);
+  createViews();
 }
 
@@ -41 +42 @@
   set(1,2, src[7]);
   set(2,2, src[8]);
+  createViews();
 }
 
@@ -47 +49 @@
   content->content = gsl_matrix_alloc(NDIM, NDIM);
   gsl_matrix_memcpy(content->content,src.content->content);
+  createViews();
 }
 
 Matrix::Matrix(MatrixContent* _content) :
   content(_content)
-{}
+{
+  createViews();
+}
 
 Matrix::~Matrix()
 {
+  // delete all views
+  for(int i=NDIM;i--;){
+    delete rows_ptr[i];
+  }
+  for(int i=NDIM;i--;){
+    delete columns_ptr[i];
+  }
+  delete diagonal_ptr;
   gsl_matrix_free(content->content);
   delete content;
 }
 
+void Matrix::createViews(){
+  // create row views
+  for(int i=NDIM;i--;){
+    VectorContent *rowContent = new VectorViewContent(gsl_matrix_row(content->content,i));
+    rows_ptr[i] = new Vector(rowContent);
+  }
+  // create column views
+  for(int i=NDIM;i--;){
+    VectorContent *columnContent = new VectorViewContent(gsl_matrix_column(content->content,i));
+    columns_ptr[i] = new Vector(columnContent);
+  }
+  // create diagonal view
+  VectorContent *diagonalContent = new VectorViewContent(gsl_matrix_diagonal(content->content));
+  diagonal_ptr = new Vector(diagonalContent);
+}
+
 void Matrix::one(){
-  gsl_matrix_free(content->content);
-  content->content = gsl_matrix_calloc(NDIM, NDIM);
-  for(int i = NDIM;i--;){
-    set(i,i,1.);
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      set(i,j,i==j);
+    }
   }
 }
@@ -119 +148 @@
   ASSERT(j>=0&&j<NDIM,"Index j for Matrix access out of range");
   return gsl_matrix_get(content->content, i, j);
+}
+
+Vector &Matrix::row(size_t i){
+  ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
+  return *rows_ptr[i];
+}
+
+const Vector &Matrix::row(size_t i) const{
+  ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
+  return *rows_ptr[i];
+}
+
+Vector &Matrix::column(size_t i){
+  ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
+  return *columns_ptr[i];
+}
+
+const Vector &Matrix::column(size_t i) const{
+  ASSERT(i>=0&&i<NDIM,"Index i for Matrix access out of range");
+  return *columns_ptr[i];
+}
+
+Vector &Matrix::diagonal(){
+  return *diagonal_ptr;
+}
+
+const Vector &Matrix::diagonal() const{
+  return *diagonal_ptr;
 }
 

src/Matrix.hpp

@@ -67 +67 @@
 
   /**
+   * get the ith row of the matrix as a vector
+   */
+  Vector &row(size_t);
+  const Vector &row(size_t) const;
+
+  /**
+   * get the ith column of the matrix as a vector
+   */
+  Vector &column(size_t);
+  const Vector &column(size_t) const;
+
+  /**
+   * get the diagonal of the matrix as a vector
+   */
+  Vector &diagonal();
+  const Vector &diagonal() const;
+
+  /**
    * Calculate the determinant of the matrix
    */
@@ -93 +111 @@
 private:
   Matrix(MatrixContent*);
+  void createViews();
   MatrixContent *content;
   // we keep around some Vector views of the matrix, to return references
-  Vector* rows[NDIM];
-  Vector* columns[NDIM];
-  Vector* diagonal;
+  Vector* rows_ptr[NDIM];
+  Vector* columns_ptr[NDIM];
+  Vector* diagonal_ptr;
 };
 

src/VectorContent.hpp

@@ -28 +28 @@
   }
   virtual ~VectorContent(){
-    gsl_vector_free(content);
-    content = 0;
+    if(content){
+      gsl_vector_free(content);
+      content = 0;
+    }
   }
   gsl_vector *content;
@@ -41 +43 @@
     content=&view.vector;
   }
-  virtual ~VectorViewContent(){}
+  virtual ~VectorViewContent(){
+    content=0;
+  }
   gsl_vector_view view;
 };