Ignore:
Timestamp:
Sep 10, 2016, 4:14:02 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
SaturateAtoms_singleDegree
Children:
226860
Parents:
408415
git-author:
Frederik Heber <heber@…> (06/05/14 17:42:39)
git-committer:
Frederik Heber <heber@…> (09/10/16 16:14:02)
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.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp

    r408415 r2cd0a0  
    8282}
    8383
    84 void SphericalPointDistributionTest::QuaternionTest()
    85 {
    86   Vector oldCenter(0.,1.,0.);
    87   Vector newCenter(1.,0.,0.);
    88 
    89   {
    90     // setup quaternion
    91     Vector RotationAxis = newCenter;
    92     RotationAxis.VectorProduct(oldCenter);
    93     RotationAxis.Normalize();
    94     const double RotationAngle = oldCenter.Angle(newCenter)/(M_PI/2.);
    95   //            RotationAxis.Angle(oldCenter) - RotationAxis.Angle(newCenter);
    96     boost::math::quaternion<double> q
    97         (RotationAngle, RotationAxis[0], RotationAxis[1], RotationAxis[2]);
    98     LOG(5, "DEBUG: RotationAxis is " << RotationAxis
    99         << ", RotationAngle is " << RotationAngle);
    100     LOG(5, "DEBUG: Quaternion describing rotation is " << q);
    101     boost::math::quaternion<double> q_inverse =
    102         boost::math::conj(q)/(boost::math::norm(q));
    103     LOG(5, "DEBUG: Quaternion inverse is " << q_inverse);
    104     boost::math::quaternion<double> identity(1,0,0,0);
    105     const boost::math::quaternion<double> unity = q*q_inverse;
    106     LOG(5, "DEBUG: q * q^-1 is " << unity);
    107     CPPUNIT_ASSERT( boost::math::norm(unity - identity) < std::numeric_limits<double>::epsilon()*1e4);
    108 
    109     // check that rotation works
    110     boost::math::quaternion<double> p(0., newCenter[0], newCenter[1], newCenter[2]);
    111     LOG(5, "DEBUG: Original newCenter is " << p);
    112     p = p * q_inverse;
    113     p = q * p;
    114     LOG(5, "DEBUG: Rotated newCenter is " << p);
    115     boost::math::quaternion<double> comparison(0., -oldCenter[0], oldCenter[1], oldCenter[2]);
    116     LOG(5, "DEBUG: Difference norm is " << boost::math::norm(p - comparison));
    117     CPPUNIT_ASSERT( boost::math::norm(p - comparison) < std::numeric_limits<double>::epsilon()*1e4);
    118   }
    119 
    120   // rotating with angle = 0 flips the vector unwantedly
    121   {
    122     // setup quaternion
    123     Vector RotationAxis = newCenter;
    124     RotationAxis.VectorProduct(oldCenter);
    125     RotationAxis.Normalize();
    126     const double RotationAngle = 0.;
    127   //            RotationAxis.Angle(oldCenter) - RotationAxis.Angle(newCenter);
    128     boost::math::quaternion<double> q
    129         (RotationAngle, RotationAxis[0], RotationAxis[1], RotationAxis[2]);
    130     LOG(5, "DEBUG: RotationAxis is " << RotationAxis
    131         << ", RotationAngle is " << RotationAngle);
    132     LOG(5, "DEBUG: Quaternion describing rotation is " << q);
    133     boost::math::quaternion<double> q_inverse =
    134         boost::math::conj(q)/(boost::math::norm(q));
    135     LOG(5, "DEBUG: Quaternion inverse is " << q_inverse);
    136     boost::math::quaternion<double> identity(1,0,0,0);
    137     const boost::math::quaternion<double> unity = q*q_inverse;
    138     LOG(5, "DEBUG: q * q^-1 is " << unity);
    139     CPPUNIT_ASSERT( boost::math::norm(unity - identity) < std::numeric_limits<double>::epsilon()*1e4);
    140 
    141     // check that rotation works
    142     boost::math::quaternion<double> p(0., newCenter[0], newCenter[1], newCenter[2]);
    143     boost::math::quaternion<double> comparison(0., -newCenter[0], newCenter[1], newCenter[2]);
    144     LOG(5, "DEBUG: Original newCenter is " << p);
    145     p = p * q_inverse;
    146     p = q * p;
    147     LOG(5, "DEBUG: Rotated newCenter is " << p);
    148     LOG(5, "DEBUG: Difference norm is " << boost::math::norm(p - comparison));
    149     CPPUNIT_ASSERT( boost::math::norm(p - comparison) < std::numeric_limits<double>::epsilon()*1e4);
    150   }
    151 }
    15284
    15385/** UnitTest for matchSphericalPointDistributions() with two points
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