Changeset 865272f

Timestamp:

Jan 10, 2010, 7:25:50 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, 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:

68a53b

Parents:

2793ef

Message:

Added Determinant() function to class GSLMatrix.

• new function GSLMatrix::Determinant() which calculates the determinant for square matrices by LU decomposition.

Signed-off-by: Frederik Heber <heber@tabletINS.(none)>

Location:

src

Files:

• gslmatrix.cpp (modified) (1 diff)
• unittests/gslmatrixsymmetricunittest.cpp (modified) (1 diff)

src/gslmatrix.cpp

@@ -229 +229 @@
     return (gsl_linalg_cholesky_decomp (matrix) != GSL_EDOM);
 };
+
+
+/** Calculates the determinant of the matrix.
+ * if matrix is square, uses LU decomposition.
+ */
+double GSLMatrix::Determinant()
+{
+  int signum = 0;
+  assert (rows == columns && "Determinant can only be calculated for square matrices.");
+  gsl_permutation *p = gsl_permutation_alloc(rows);
+  gsl_linalg_LU_decomp(matrix, p, &signum);
+  gsl_permutation_free(p);
+  return gsl_linalg_LU_det(matrix, signum); 
+};
+

src/unittests/gslmatrixsymmetricunittest.cpp

@@ -247 +247 @@
   m->SetFromDoubleArray(array);
   CPPUNIT_ASSERT_EQUAL( true, m->IsPositiveDefinite() );
+
+  //determinant
+  m->SetIdentity();
+  CPPUNIT_ASSERT_EQUAL( 1., m->Determinant() );
+
+  m->SetZero();
+  CPPUNIT_ASSERT_EQUAL( 0., m->Determinant() );
+
+  m->Set( 0, 0, 1.);
+  m->Set( 1, 1, 1.);
+  m->Set( 2, 1, 1.);
+  CPPUNIT_ASSERT_EQUAL( 0., m->Determinant() );
+  
+  double array2[] = { 2., 0., 1.,
+                     -3., 1., 1.,
+                     1., 5.5, 1. };
+  m->SetFromDoubleArray(array2);
+  CPPUNIT_ASSERT_EQUAL( -26.5, m->Determinant() );
 };