Changeset 407782 for src/unittests/MatrixUnittest.cpp

Timestamp:

Jul 14, 2010, 12:42:13 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

41ea3c

Parents:

5d880e

Message:

Replaced the three single unitVectors with an array to the unitVectors

File:

• src/unittests/MatrixUnittest.cpp (modified) (4 diffs)

src/unittests/MatrixUnittest.cpp

@@ -39 +39 @@
   }
   perm1 = new Matrix();
-  perm1->column(0) = e1;
-  perm1->column(1) = e3;
-  perm1->column(2) = e2;
+  perm1->column(0) = unitVec[0];
+  perm1->column(1) = unitVec[2];
+  perm1->column(2) = unitVec[1];
 
 
   perm2 = new Matrix();
-  perm2->column(0) = e2;
-  perm2->column(1) = e1;
-  perm2->column(2) = e3;
+  perm2->column(0) = unitVec[1];
+  perm2->column(1) = unitVec[0];
+  perm2->column(2) = unitVec[2];
 
   perm3 = new Matrix();
-  perm3->column(0) = e2;
-  perm3->column(1) = e3;
-  perm3->column(2) = e1;
+  perm3->column(0) = unitVec[1];
+  perm3->column(1) = unitVec[2];
+  perm3->column(2) = unitVec[0];
 
   perm4 = new Matrix();
-  perm4->column(0) = e3;
-  perm4->column(1) = e2;
-  perm4->column(2) = e1;
+  perm4->column(0) = unitVec[2];
+  perm4->column(1) = unitVec[1];
+  perm4->column(2) = unitVec[0];
 
   perm5 = new Matrix();
-  perm5->column(0) = e3;
-  perm5->column(1) = e1;
-  perm5->column(2) = e2;
+  perm5->column(0) = unitVec[2];
+  perm5->column(1) = unitVec[0];
+  perm5->column(2) = unitVec[1];
 
 }
@@ -108 +108 @@
 
   mat.one();
-  CPPUNIT_ASSERT_EQUAL(mat.row(0),e1);
-  CPPUNIT_ASSERT_EQUAL(mat.row(1),e2);
-  CPPUNIT_ASSERT_EQUAL(mat.row(2),e3);
-  CPPUNIT_ASSERT_EQUAL(mat.column(0),e1);
-  CPPUNIT_ASSERT_EQUAL(mat.column(1),e2);
-  CPPUNIT_ASSERT_EQUAL(mat.column(2),e3);
+  CPPUNIT_ASSERT_EQUAL(mat.row(0),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(mat.row(1),unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(mat.row(2),unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(mat.column(0),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(mat.column(1),unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(mat.column(2),unitVec[2]);
 
   Vector t1=Vector(1.,1.,1.);
@@ -204 +204 @@
 
   res = (*diagonal)*(*perm1);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),e1);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),3*e3);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),2*e2);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
   res = (*diagonal)*(*perm2);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),2*e2);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),e1);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),3*e3);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),3*unitVec[2]);
   res = (*diagonal)*(*perm3);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),2*e2);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),3*e3);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),e1);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
   res = (*diagonal)*(*perm4);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),3*e3);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),2*e2);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),e1);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
   res = (*diagonal)*(*perm5);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),3*e3);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),e1);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),2*e2);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
 }
 
@@ -261 +261 @@
 
 void MatrixUnittest::VecMultTest(){
-  CPPUNIT_ASSERT_EQUAL((*zero)*e1,zeroVec);
-  CPPUNIT_ASSERT_EQUAL((*zero)*e2,zeroVec);
-  CPPUNIT_ASSERT_EQUAL((*zero)*e3,zeroVec);
+  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[0],zeroVec);
+  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[1],zeroVec);
+  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[2],zeroVec);
   CPPUNIT_ASSERT_EQUAL((*zero)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*one)*e1,e1);
-  CPPUNIT_ASSERT_EQUAL((*one)*e2,e2);
-  CPPUNIT_ASSERT_EQUAL((*one)*e3,e3);
+  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[0],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[1],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[2],unitVec[2]);
   CPPUNIT_ASSERT_EQUAL((*one)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*e1,e1);
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*e2,2*e2);
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*e3,3*e3);
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[0],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[1],2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[2],3*unitVec[2]);
   CPPUNIT_ASSERT_EQUAL((*diagonal)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*perm1)*e1,e1);
-  CPPUNIT_ASSERT_EQUAL((*perm1)*e2,e3);
-  CPPUNIT_ASSERT_EQUAL((*perm1)*e3,e2);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[0],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[1],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[2],unitVec[1]);
   CPPUNIT_ASSERT_EQUAL((*perm1)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*perm2)*e1,e2);
-  CPPUNIT_ASSERT_EQUAL((*perm2)*e2,e1);
-  CPPUNIT_ASSERT_EQUAL((*perm2)*e3,e3);
+  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[0],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[1],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[2],unitVec[2]);
   CPPUNIT_ASSERT_EQUAL((*perm2)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*perm3)*e1,e2);
-  CPPUNIT_ASSERT_EQUAL((*perm3)*e2,e3);
-  CPPUNIT_ASSERT_EQUAL((*perm3)*e3,e1);
+  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[0],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[1],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[2],unitVec[0]);
   CPPUNIT_ASSERT_EQUAL((*perm3)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*perm4)*e1,e3);
-  CPPUNIT_ASSERT_EQUAL((*perm4)*e2,e2);
-  CPPUNIT_ASSERT_EQUAL((*perm4)*e3,e1);
+  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[0],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[1],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[2],unitVec[0]);
   CPPUNIT_ASSERT_EQUAL((*perm4)*zeroVec,zeroVec);
 
-  CPPUNIT_ASSERT_EQUAL((*perm5)*e1,e3);
-  CPPUNIT_ASSERT_EQUAL((*perm5)*e2,e1);
-  CPPUNIT_ASSERT_EQUAL((*perm5)*e3,e2);
+  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[0],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[1],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[2],unitVec[1]);
   CPPUNIT_ASSERT_EQUAL((*perm5)*zeroVec,zeroVec);