Changeset 6e06bd for src/unittests/MatrixUnittest.cpp

Timestamp:

Dec 5, 2010, 12:19:19 AM (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:

f03705

Parents:

589112 (diff), bbf1bd (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'MatrixVectorContentRefactoring' into stable

File:

• src/unittests/MatrixUnittest.cpp (modified) (11 diffs)

src/unittests/MatrixUnittest.cpp

@@ -26 +26 @@
 #include "MatrixUnittest.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "LinearAlgebra/Matrix.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "Exceptions/NotInvertibleException.hpp"
 
@@ -37 +37 @@
 
 void MatrixUnittest::setUp(){
-  zero = new Matrix();
-  one = new Matrix();
+  zero = new RealSpaceMatrix();
+  for(int i =NDIM;i--;) {
+    for(int j =NDIM;j--;) {
+      zero->at(i,j)=0.;
+    }
+  }
+  one = new RealSpaceMatrix();
   for(int i =NDIM;i--;){
     one->at(i,i)=1.;
   }
-  full=new Matrix();
+  full=new RealSpaceMatrix();
   for(int i=NDIM;i--;){
     for(int j=NDIM;j--;){
@@ -48 +53 @@
     }
   }
-  diagonal = new Matrix();
+  diagonal = new RealSpaceMatrix();
   for(int i=NDIM;i--;){
     diagonal->at(i,i)=i+1.;
   }
-  perm1 = new Matrix();
+  perm1 = new RealSpaceMatrix();
   perm1->column(0) = unitVec[0];
   perm1->column(1) = unitVec[2];
@@ -58 +63 @@
 
 
-  perm2 = new Matrix();
+  perm2 = new RealSpaceMatrix();
   perm2->column(0) = unitVec[1];
   perm2->column(1) = unitVec[0];
   perm2->column(2) = unitVec[2];
 
-  perm3 = new Matrix();
+  perm3 = new RealSpaceMatrix();
   perm3->column(0) = unitVec[1];
   perm3->column(1) = unitVec[2];
   perm3->column(2) = unitVec[0];
 
-  perm4 = new Matrix();
+  perm4 = new RealSpaceMatrix();
   perm4->column(0) = unitVec[2];
   perm4->column(1) = unitVec[1];
   perm4->column(2) = unitVec[0];
 
-  perm5 = new Matrix();
+  perm5 = new RealSpaceMatrix();
   perm5->column(0) = unitVec[2];
   perm5->column(1) = unitVec[0];
@@ -92 +97 @@
 
 void MatrixUnittest::AccessTest(){
-  Matrix mat;
+  RealSpaceMatrix mat;
   for(int i=NDIM;i--;){
     for(int j=NDIM;j--;){
@@ -114 +119 @@
 
 void MatrixUnittest::VectorTest(){
-  Matrix mat;
+  RealSpaceMatrix mat;
   for(int i=NDIM;i--;){
     CPPUNIT_ASSERT_EQUAL(mat.row(i),zeroVec);
@@ -121 +126 @@
   CPPUNIT_ASSERT_EQUAL(mat.diagonal(),zeroVec);
 
-  mat.one();
+  mat.setIdentity();
   CPPUNIT_ASSERT_EQUAL(mat.row(0),unitVec[0]);
   CPPUNIT_ASSERT_EQUAL(mat.row(1),unitVec[1]);
@@ -168 +173 @@
 
 void MatrixUnittest::TransposeTest(){
-  Matrix res;
+  RealSpaceMatrix res;
 
   // transpose of unit is unit
-  res.one();
-  (const Matrix)res.transpose();
+  res.setIdentity();
+  res.transpose();
   CPPUNIT_ASSERT_EQUAL(res,*one);
 
   // transpose of transpose is same matrix
-  res.zero();
+  res.setZero();
   res.set(2,2, 1.);
   CPPUNIT_ASSERT_EQUAL(res.transpose().transpose(),res);
@@ -182 +187 @@
 
 void MatrixUnittest::OperationTest(){
-  Matrix res;
+  RealSpaceMatrix res;
 
   res =(*zero) *(*zero);
+  std::cout << *zero << " times " << *zero << " is " << res << std::endl;
   CPPUNIT_ASSERT_EQUAL(res,*zero);
   res =(*zero) *(*one);
@@ -254 +260 @@
 
 void MatrixUnittest::RotationTest(){
-  Matrix res;
-  Matrix inverse;
+  RealSpaceMatrix res;
+  RealSpaceMatrix inverse;
 
   // zero rotation angles yields unity matrix
-  res.rotation(0,0,0);
+  res.setRotation(0,0,0);
   CPPUNIT_ASSERT_EQUAL(*one, res);
 
   // arbitrary rotation matrix has det = 1
-  res.rotation(M_PI/3.,1.,M_PI/7.);
+  res.setRotation(M_PI/3.,1.,M_PI/7.);
   CPPUNIT_ASSERT(fabs(fabs(res.determinant()) -1.) < MYEPSILON);
 
   // inverse is rotation matrix with negative angles
-  res.rotation(M_PI/3.,0.,0.);
-  inverse.rotation(-M_PI/3.,0.,0.);
+  res.setRotation(M_PI/3.,0.,0.);
+  inverse.setRotation(-M_PI/3.,0.,0.);
   CPPUNIT_ASSERT_EQUAL(*one, res * inverse);
 
   // ... or transposed
-  res.rotation(M_PI/3.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL(inverse, ((const Matrix) res).transpose());
+  res.setRotation(M_PI/3.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL(inverse, ((const RealSpaceMatrix) res).transpose());
 }
 
@@ -279 +285 @@
   CPPUNIT_ASSERT_THROW(full->invert(),NotInvertibleException);
 
-  Matrix res;
+  RealSpaceMatrix res;
   res = (*one)*one->invert();
   CPPUNIT_ASSERT_EQUAL(res,*one);