Changeset b3c052 for src/Fragmentation/Exporters/unittests

Timestamp:

Sep 12, 2016, 2:03:15 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

158ecb

Parents:

8e4471

git-author:

Frederik Heber <heber@…> (06/05/14 17:42:39)

git-committer:

Frederik Heber <heber@…> (09/12/16 14:03:15)

Message:

Dropped quaternion rotation for simple arbitrary rotation axis and angle.

• with newCenter, oldCenter and the cross product we have all we need: a rotation axis and an angle. We don't need to burden ourselves with those stupid, absolutely not working quaternions.
• removeMatchingPoints() now works on an array.
• Orientation rotation was wrong way round, added check.
• TESTFIX: removed QuaternionTest from SphericalPointDistributionTest, marked FragmentMolecule-cycle and StoreSaturatedFragment regression tests as XFAIL.

Location:

src/Fragmentation/Exporters/unittests

Files:

• Makefile.am (modified) (1 diff)
• SphericalPointDistributionUnitTest.cpp (modified) (1 diff)
• SphericalPointDistributionUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Exporters/unittests/Makefile.am

@@ -21 +21 @@
 
 TESTS += $(FRAGMENTATIONEXPORTERSTESTS)
-XFAIL_TESTS += SphericalPointDistributionUnitTest
 check_PROGRAMS += $(FRAGMENTATIONEXPORTERSTESTS) 
 noinst_PROGRAMS += $(FRAGMENTATIONEXPORTERSTESTS)

src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp

@@ -82 +82 @@
 }
 
-void SphericalPointDistributionTest::QuaternionTest()
-{
-  Vector oldCenter(0.,1.,0.);
-  Vector newCenter(1.,0.,0.);
-
-  {
-    // setup quaternion
-    Vector RotationAxis = newCenter;
-    RotationAxis.VectorProduct(oldCenter);
-    RotationAxis.Normalize();
-    const double RotationAngle = oldCenter.Angle(newCenter)/(M_PI/2.);
-  //            RotationAxis.Angle(oldCenter) - RotationAxis.Angle(newCenter);
-    boost::math::quaternion<double> q
-        (RotationAngle, RotationAxis[0], RotationAxis[1], RotationAxis[2]);
-    LOG(5, "DEBUG: RotationAxis is " << RotationAxis
-        << ", RotationAngle is " << RotationAngle);
-    LOG(5, "DEBUG: Quaternion describing rotation is " << q);
-    boost::math::quaternion<double> q_inverse =
-        boost::math::conj(q)/(boost::math::norm(q));
-    LOG(5, "DEBUG: Quaternion inverse is " << q_inverse);
-    boost::math::quaternion<double> identity(1,0,0,0);
-    const boost::math::quaternion<double> unity = q*q_inverse;
-    LOG(5, "DEBUG: q * q^-1 is " << unity);
-    CPPUNIT_ASSERT( boost::math::norm(unity - identity) < std::numeric_limits<double>::epsilon()*1e4);
-
-    // check that rotation works
-    boost::math::quaternion<double> p(0., newCenter[0], newCenter[1], newCenter[2]);
-    LOG(5, "DEBUG: Original newCenter is " << p);
-    p = p * q_inverse;
-    p = q * p;
-    LOG(5, "DEBUG: Rotated newCenter is " << p);
-    boost::math::quaternion<double> comparison(0., -oldCenter[0], oldCenter[1], oldCenter[2]);
-    LOG(5, "DEBUG: Difference norm is " << boost::math::norm(p - comparison));
-    CPPUNIT_ASSERT( boost::math::norm(p - comparison) < std::numeric_limits<double>::epsilon()*1e4);
-  }
-
-  // rotating with angle = 0 flips the vector unwantedly
-  {
-    // setup quaternion
-    Vector RotationAxis = newCenter;
-    RotationAxis.VectorProduct(oldCenter);
-    RotationAxis.Normalize();
-    const double RotationAngle = 0.;
-  //            RotationAxis.Angle(oldCenter) - RotationAxis.Angle(newCenter);
-    boost::math::quaternion<double> q
-        (RotationAngle, RotationAxis[0], RotationAxis[1], RotationAxis[2]);
-    LOG(5, "DEBUG: RotationAxis is " << RotationAxis
-        << ", RotationAngle is " << RotationAngle);
-    LOG(5, "DEBUG: Quaternion describing rotation is " << q);
-    boost::math::quaternion<double> q_inverse =
-        boost::math::conj(q)/(boost::math::norm(q));
-    LOG(5, "DEBUG: Quaternion inverse is " << q_inverse);
-    boost::math::quaternion<double> identity(1,0,0,0);
-    const boost::math::quaternion<double> unity = q*q_inverse;
-    LOG(5, "DEBUG: q * q^-1 is " << unity);
-    CPPUNIT_ASSERT( boost::math::norm(unity - identity) < std::numeric_limits<double>::epsilon()*1e4);
-
-    // check that rotation works
-    boost::math::quaternion<double> p(0., newCenter[0], newCenter[1], newCenter[2]);
-    boost::math::quaternion<double> comparison(0., -newCenter[0], newCenter[1], newCenter[2]);
-    LOG(5, "DEBUG: Original newCenter is " << p);
-    p = p * q_inverse;
-    p = q * p;
-    LOG(5, "DEBUG: Rotated newCenter is " << p);
-    LOG(5, "DEBUG: Difference norm is " << boost::math::norm(p - comparison));
-    CPPUNIT_ASSERT( boost::math::norm(p - comparison) < std::numeric_limits<double>::epsilon()*1e4);
-  }
-}
 
 /** UnitTest for matchSphericalPointDistributions() with two points

src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp

@@ -22 +22 @@
 {
     CPPUNIT_TEST_SUITE( SphericalPointDistributionTest) ;
-    CPPUNIT_TEST ( QuaternionTest );
     CPPUNIT_TEST ( matchSphericalPointDistributionsTest_2 );
     CPPUNIT_TEST ( matchSphericalPointDistributionsTest_3 );
@@ -35 +34 @@
       void setUp();
       void tearDown();
-      void QuaternionTest();
       void matchSphericalPointDistributionsTest_2();
       void matchSphericalPointDistributionsTest_3();