Changeset a06042 for src/LinearAlgebra/Eigenspace.cpp

Timestamp:

Dec 4, 2010, 11:56:28 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:

9f9b5a

Parents:

586055

git-author:

Frederik Heber <heber@…> (11/22/10 16:23:18)

git-committer:

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

Message:

SubspaceFactorizerUnittest::SubspaceTest() enhanced.

• Now projection matrices and therefrom eigenspace matrices are constructed correctly.

File:

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

src/LinearAlgebra/Eigenspace.cpp

@@ -57 +57 @@
       "Eigenspace::Eigenspace() - number of indices "+toString(_Indices.size())
       +" and column dimension of matrix "+toString(_matrix.getColumns())+" don't match!");
+
+  createEigenvectorViews();
 }
 
@@ -77 +79 @@
     boost::shared_ptr<VectorContent> ev(EigenspaceMatrix.getColumnVector(iter));
     Eigenvectors.push_back( ev );
+    Log() << Verbose(1) << iter << " th Eigenvector is " << *ev << std::endl;
   }
 }
@@ -114 +117 @@
 }
 
+
+const VectorContent & Eigenspace::getEigenvector(size_t i) const
+{
+  return *(Eigenvectors[i]);
+}
+
 /** Checks whether each index of _indexset is contained in this subspace:Indices.
  *
@@ -139 +148 @@
 }
 
+
+/** Sets the eigenvectors and -values.
+ *
+ * We only implement this for eigenpairs, not eigenvector and eigenvalue
+ * distinctly to avoid mismatches, i.e. old eigenvalues used because only new
+ * eigenvectors have been given.
+ *
+ * @param CurrentEigenvectors eigenvectors to set to
+ * @param CurrentEigenvalues eigenvalues to set to
+ */
+void Eigenspace::setEigenpairs(const eigenvectorset &CurrentEigenvectors, const eigenvalueset &CurrentEigenvalues)
+{
+  ASSERT(CurrentEigenvectors.size() == Eigenvectors.size(),
+      "Eigenspace::setEigenpairs() - "
+      +toString(CurrentEigenvectors.size())+" x CurrentEigenvectors is not the same as "
+      +toString(Eigenvectors.size())+"x Eigenvectors!");
+  // set eigenvectors
+  std::vector<boost::shared_ptr<VectorContent> >::const_iterator newev = CurrentEigenvectors.begin();
+  for(std::vector<boost::shared_ptr<VectorContent> >::iterator ev = Eigenvectors.begin();
+    ev != Eigenvectors.end();
+    ++ev, ++newev) {
+    *ev = *newev;
+  }
+  // eigenvalues can be just copied (integral type)
+  Eigenvalues = CurrentEigenvalues;
+}
+
+
+/** Output operator for Eigenspace.
+ *
+ * @param ost output stream
+ * @param _s Eigenspace to print: Indices and contained matrix
+ * @return given output stream
+ */
 std::ostream & operator<<(std::ostream &ost, const Eigenspace &_s)
 {
-  BOOST_FOREACH(size_t iter, _s.getIndices()) {
+  BOOST_FOREACH(size_t iter, _s.Indices) {
     ost << iter << " ";
   }
+  ost << " with matrix " << _s.EigenspaceMatrix;
   return ost;
 }
+