Changeset 31fb1d for src/unittests

Timestamp:

Aug 11, 2010, 2:58:43 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:

2b7d1b

Parents:

03c902

Message:

(un)select-atoms-inside-cuboid: cuboid may be rotated.

• Matrix::rotate() sets contents to arbitrary rotation matrix.
• BUGFIX: Matrix::transpose() was working only for symmetric matrices.
• TEST: unit test cases for rotation() and transpose().
• new options "angle-x", "angle-y", "angle-z"
• (un)select-atoms-inside-cuboid: have these as optional arguments.

Location:

src/unittests

Files:

• MatrixUnittest.cpp (modified) (3 diffs)
• MatrixUnittest.hpp (modified) (2 diffs)

src/unittests/MatrixUnittest.cpp

@@ -14 +14 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cmath>
 
 #include "MatrixUnittest.hpp"
@@ -156 +158 @@
     }
   }
+}
+
+void MatrixUnittest::TransposeTest(){
+  Matrix res;
+
+  // transpose of unit is unit
+  res.one();
+  (const Matrix)res.transpose();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+
+  // transpose of transpose is same matrix
+  res.zero();
+  res.set(2,2, 1.);
+  CPPUNIT_ASSERT_EQUAL(res.transpose().transpose(),res);
 }
 
@@ -230 +246 @@
 }
 
+void MatrixUnittest::RotationTest(){
+  Matrix res;
+  Matrix inverse;
+
+  // zero rotation angles yields unity matrix
+  res.rotation(0,0,0);
+  CPPUNIT_ASSERT_EQUAL(*one, res);
+
+  // arbitrary rotation matrix has det = 1
+  res.rotation(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.);
+  CPPUNIT_ASSERT_EQUAL(*one, res * inverse);
+
+  // ... or transposed
+  res.rotation(M_PI/3.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL(inverse, ((const Matrix) res).transpose());
+}
 
 void MatrixUnittest::InvertTest(){

src/unittests/MatrixUnittest.hpp

@@ -19 +19 @@
   CPPUNIT_TEST ( VectorTest );
   CPPUNIT_TEST ( OperationTest );
+  CPPUNIT_TEST ( TransposeTest );
+  CPPUNIT_TEST ( RotationTest );
   CPPUNIT_TEST ( InvertTest );
   CPPUNIT_TEST ( DeterminantTest );
@@ -31 +33 @@
   void VectorTest();
   void OperationTest();
+  void TransposeTest();
+  void RotationTest();
   void InvertTest();
   void DeterminantTest();