Changeset 60dada for src

Timestamp:

Dec 4, 2010, 11:56:27 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:

f453d2

Parents:

4c57fb

git-author:

Frederik Heber <heber@…> (11/16/10 15:41:53)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:56:27)

Message:

Added getter for MatrixContent:rows and ::columns, and for Row/Column/DiagonalVector.

• RealSpaceMatrix::createViews() uses these get functions now.

Location:

src/LinearAlgebra

Files:

• MatrixContent.cpp (modified) (1 diff)
• MatrixContent.hpp (modified) (2 diffs)
• RealSpaceMatrix.cpp (modified) (2 diffs)

src/LinearAlgebra/MatrixContent.cpp

@@ -126 +126 @@
 {
   gsl_matrix_free(content);
+}
+
+/** Getter for MatrixContent::rows.
+ * \return MatrixContent::rows
+ */
+const size_t MatrixContent::getRows()
+{
+  return rows;
+}
+
+/** Getter for MatrixContent::columns.
+ * \return MatrixContent::columns
+ */
+const size_t MatrixContent::getColumns()
+{
+  return columns;
+}
+
+/** Return a VectorViewContent of the \a column -th column vector.
+ *
+ * @param column index of column
+ * @return column of matrix as VectorContent
+ */
+VectorContent *MatrixContent::getColumnVector(size_t column) const
+{
+  ASSERT(column < columns,
+      "MatrixContent::getColumnVector() - requested column "+toString(column)
+      +" greater than dimension "+toString(columns));
+  return (new VectorViewContent(gsl_matrix_row(content,column)));
+}
+
+/** Returns a VectorViewContent of the \a row -th row vector.
+ * @param row row index
+ * @return VectorContent of row vector
+ */
+VectorContent *MatrixContent::getRowVector(size_t row) const
+{
+  ASSERT(row < rows,
+      "MatrixContent::getColumnVector() - requested row "+toString(row)
+      +" greater than dimension "+toString(rows));
+  return (new VectorViewContent(gsl_matrix_column(content,row)));
+}
+
+/** Returns the main diagonal of the matrix as VectorContent.
+ * @return diagonal as VectorContent.
+ */
+VectorContent *MatrixContent::getDiagonalVector() const
+{
+  return (new VectorViewContent(gsl_matrix_diagonal(content)));
 }
 

src/LinearAlgebra/MatrixContent.hpp

@@ -38 +38 @@
 
 class Vector;
+class VectorContent;
 
 /** Dummy structure to create a unique signature.
@@ -102 +103 @@
   bool operator==(const MatrixContent &rhs) const;
 
+  const size_t getRows();
+  const size_t getColumns();
+
+  VectorContent *getColumnVector(size_t column) const;
+  VectorContent *getRowVector(size_t row) const;
+  VectorContent *getDiagonalVector() const;
+
 protected:
   double *Pointer(size_t m, size_t n);

src/LinearAlgebra/RealSpaceMatrix.cpp

@@ -85 +85 @@
   // create row views
   for(int i=NDIM;i--;){
-    VectorContent *rowContent = new VectorViewContent(gsl_matrix_row(content->content,i));
+    VectorContent *rowContent = content->getRowVector(i);
     rows_ptr[i] = new Vector(rowContent);
     ASSERT(rowContent == NULL, "RealSpaceMatrix::createViews() - rowContent was not taken over as supposed to happen!");
@@ -91 +91 @@
   // create column views
   for(int i=NDIM;i--;){
-    VectorContent *columnContent = new VectorViewContent(gsl_matrix_column(content->content,i));
+    VectorContent *columnContent = content->getColumnVector(i);
     columns_ptr[i] = new Vector(columnContent);
     ASSERT(columnContent == NULL, "RealSpaceMatrix::createViews() - columnContent was not taken over as supposed to happen!");
   }
   // create diagonal view
-  VectorContent *diagonalContent = new VectorViewContent(gsl_matrix_diagonal(content->content));
+  VectorContent *diagonalContent = content->getDiagonalVector();
   diagonal_ptr = new Vector(diagonalContent);
   ASSERT(diagonalContent == NULL, "RealSpaceMatrix::createViews() - diagonalContent was not taken over as supposed to happen!");