Changeset e828c0 for src/LinearAlgebra/MatrixContent.cpp

Timestamp:

Dec 4, 2010, 11:56:28 PM (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:

4fbca9c, f03705

Parents:

1fb318

git-author:

Frederik Heber <heber@…> (12/04/10 18:10:56)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:56:28)

Message:

SubspaceFactorizer is now hierarchical.

• higher order subspace matrices are only corrections to lower order ones.
• i.e. eigenvectors obtained from there have all lower ones projected and substracted.

File:

• src/LinearAlgebra/MatrixContent.cpp (modified) (4 diffs)

src/LinearAlgebra/MatrixContent.cpp

@@ -416 +416 @@
 bool MatrixContent::SwapRowColumn(size_t i, size_t j)
 {
-  assert (rows == columns && "The matrix must be square for swapping row against column to be possible.");
+  ASSERT (rows == columns,
+      "MatrixContent::SwapRowColumn() - The matrix must be square for swapping row against column to be possible.");
   return (gsl_matrix_swap_rowcol (content, i, j) == GSL_SUCCESS);
 };
@@ -533 +534 @@
 }
 
+
+/** Sorts the eigenpairs in ascending order of the eigenvalues.
+ * We assume that MatrixContent::transformToEigenbasis() has just been called.
+ * @param eigenvalues vector of eigenvalue from
+ *        MatrixContent::transformToEigenbasis()
+ */
+void MatrixContent::sortEigenbasis(gsl_vector *eigenvalues)
+{
+  gsl_eigen_symmv_sort (eigenvalues, content,
+                          GSL_EIGEN_SORT_ABS_ASC);
+}
+
 /* ============================ Properties ============================== */
 /** Checks whether matrix' elements are strictly null.
@@ -585 +598 @@
 {
   int signum = 0;
-  assert (rows == columns && "Determinant can only be calculated for square matrices.");
+  ASSERT(rows == columns,
+      "MatrixContent::Determinant() - determinant can only be calculated for square matrices.");
   gsl_permutation *p = gsl_permutation_alloc(rows);
   gsl_linalg_LU_decomp(content, p, &signum);
@@ -647 +661 @@
 std::ostream & operator<<(std::ostream &ost, const MatrixContent &mat)
 {
-  ost << "[";
+  ost << "\\begin{pmatrix}";
   for (size_t i=0;i<mat.rows;i++) {
     for (size_t j=0;j<mat.columns;j++) {
-      ost << mat.at(i,j);
+      ost << mat.at(i,j) << " ";
       if (j != mat.columns-1)
-        ost << " ";
+        ost << "& ";
     }
     if (i != mat.rows-1)
-      ost << "; ";
+      ost << "\\\\ ";
   }
-  ost << "]";
+  ost << "\\end{pmatrix}";
   return ost;
 }