Changeset 286af5f for src/LinearAlgebra/Eigenspace.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, Candidate_v1.7.1, 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:

1fb318

Parents:

7d059d

git-author:

Frederik Heber <heber@…> (11/22/10 18:00:17)

git-committer:

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

Message:

SubspaceFactorizerUnittest::SubspaceTest() - fully working compared to EigenvectorTest().

• we also have an iteration and the results are exactly the same for a 3x3 matrix at run 2 and 9.
• classes Eigenspace and Subspace are thus for now fully working.

File:

• src/LinearAlgebra/Eigenspace.cpp (modified) (7 diffs)

src/LinearAlgebra/Eigenspace.cpp

@@ -38 +38 @@
   EigenvectorMatrix(_Indices.size(),_Indices.size())
 {
+  EigenvectorMatrix.setIdentity();
+  for (size_t i = 0 ; i< _Indices.size(); ++i)
+    Eigenvalues.push_back(0.);
   createEigenvectorViews();
 }
@@ -58 +61 @@
       +" and column dimension of matrix "+toString(_matrix.getColumns())+" don't match!");
 
+  EigenvectorMatrix.setIdentity();
+  for (size_t i = 0 ; i< _Indices.size(); ++i)
+    Eigenvalues.push_back(0.);
   createEigenvectorViews();
 }
@@ -75 +81 @@
 void Eigenspace::createEigenvectorViews()
 {
-  const size_t ColumnCount = EigenspaceMatrix.getColumns();
+  const size_t ColumnCount = EigenvectorMatrix.getColumns();
   for (size_t iter = 0; iter < ColumnCount; ++iter) {
-    boost::shared_ptr<VectorContent> ev(EigenspaceMatrix.getColumnVector(iter));
+    boost::shared_ptr<VectorContent> ev(EigenvectorMatrix.getColumnVector(iter));
     Eigenvectors.push_back( ev );
     Log() << Verbose(1) << iter << " th Eigenvector is " << *ev << std::endl;
@@ -90 +96 @@
 void Eigenspace::calculateEigenSubspace()
 {
-  EigenvectorMatrix = EigenspaceMatrix;
-  VectorContent *Eigenvalues = new VectorContent(EigenvectorMatrix.transformToEigenbasis());
-  Log() << Verbose(2) << "Eigenvector matrix is " << EigenvectorMatrix << std::endl;
-  Log() << Verbose(2) << "Eigenvalues are " << *Eigenvalues << std::endl;
+  ASSERT(0, "Eigenspace::calculateEigenSubspace() - we never want to call this function!");
 }
 
@@ -118 +121 @@
 
 
-const VectorContent & Eigenspace::getEigenvector(size_t i) const
+const VectorContent & Eigenspace::getEigenvector(const size_t i) const
 {
   return *(Eigenvectors[i]);
@@ -146 +149 @@
 {
   return Indices;
+}
+
+const MatrixContent & Eigenspace::getEigenvectorMatrix() const
+{
+  return EigenvectorMatrix;
+}
+
+const double Eigenspace::getEigenvalue(const size_t i) const
+{
+  return Eigenvalues[i];
+}
+
+const Eigenspace::eigenvalueset & Eigenspace::getEigenvalues() const
+{
+  return Eigenvalues;
 }
 
@@ -172 +190 @@
   }
   // eigenvalues can be just copied (integral type)
+  Eigenvalues.clear();
   Eigenvalues = CurrentEigenvalues;
 }