/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2014 Frederik Heber. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* SphericalPointDistributionUnitTest.cpp
*
* Created on: May 29, 2014
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
using namespace std;
#include
#include
#include
// include headers that implement a archive in simple text format
#include
#include
#include "SphericalPointDistributionUnitTest.hpp"
#include
#include
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"
#include "LinearAlgebra/Line.hpp"
#include "Fragmentation/Exporters/SphericalPointDistribution.hpp"
#ifdef HAVE_TESTRUNNER
#include "UnitTestMain.hpp"
#endif /*HAVE_TESTRUNNER*/
using namespace boost::assign;
/********************************************** Test classes **************************************/
// Registers the fixture into the 'registry'
CPPUNIT_TEST_SUITE_REGISTRATION( SphericalPointDistributionTest );
void SphericalPointDistributionTest::setUp()
{
// failing asserts should be thrown
ASSERT_DO(Assert::Throw);
setVerbosity(5);
}
void SphericalPointDistributionTest::tearDown()
{
}
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 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 q_inverse =
boost::math::conj(q)/(boost::math::norm(q));
LOG(5, "DEBUG: Quaternion inverse is " << q_inverse);
boost::math::quaternion identity(1,0,0,0);
const boost::math::quaternion unity = q*q_inverse;
LOG(5, "DEBUG: q * q^-1 is " << unity);
CPPUNIT_ASSERT( boost::math::norm(unity - identity) < std::numeric_limits::epsilon()*1e4);
// check that rotation works
boost::math::quaternion 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 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::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 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 q_inverse =
boost::math::conj(q)/(boost::math::norm(q));
LOG(5, "DEBUG: Quaternion inverse is " << q_inverse);
boost::math::quaternion identity(1,0,0,0);
const boost::math::quaternion unity = q*q_inverse;
LOG(5, "DEBUG: q * q^-1 is " << unity);
CPPUNIT_ASSERT( boost::math::norm(unity - identity) < std::numeric_limits::epsilon()*1e4);
// check that rotation works
boost::math::quaternion p(0., newCenter[0], newCenter[1], newCenter[2]);
boost::math::quaternion 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::epsilon()*1e4);
}
}
/** UnitTest for matchSphericalPointDistributions() with two points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_2()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<2>();
SphericalPointDistribution::Polygon_t expected;
expected += Vector(-1.,0.,0.);
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<2>();
SphericalPointDistribution::Polygon_t expected;
expected += Vector(0.,-1.,0.);
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip to another axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,0.,-1.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<2>();
SphericalPointDistribution::Polygon_t expected;
expected += Vector(0.,0.,1.);
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, full rotation
{
Line RotationAxis(zeroVec, Vector(0.2, 0.43, 0.6893248));
SphericalPointDistribution::Polygon_t polygon;
polygon += RotationAxis.rotateVector(Vector(1.,0.,0.), 47.6/180*M_PI);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<2>();
SphericalPointDistribution::Polygon_t expected;
expected += RotationAxis.rotateVector(Vector(-1.,0.,0.), 47.6/180*M_PI);
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}
/** UnitTest for matchSphericalPointDistributions() with three points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_3()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<3>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of x and y axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<3>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
for (SphericalPointDistribution::Polygon_t::iterator iter = expected.begin();
iter != expected.end(); ++iter) {
std::swap((*iter)[0], (*iter)[1]);
(*iter)[0] *= -1.;
}
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}
/** UnitTest for matchSphericalPointDistributions() with four points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_4()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<4>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<4>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
for (SphericalPointDistribution::Polygon_t::iterator iter = expected.begin();
iter != expected.end(); ++iter) {
std::swap((*iter)[0], (*iter)[1]);
(*iter)[0] *= -1.;
}
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}
/** UnitTest for matchSphericalPointDistributions() with five points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_5()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<5>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<5>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
for (SphericalPointDistribution::Polygon_t::iterator iter = expected.begin();
iter != expected.end(); ++iter) {
std::swap((*iter)[0], (*iter)[1]);
(*iter)[0] *= -1.;
}
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}
/** UnitTest for matchSphericalPointDistributions() with six points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_6()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<6>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<6>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
for (SphericalPointDistribution::Polygon_t::iterator iter = expected.begin();
iter != expected.end(); ++iter) {
std::swap((*iter)[0], (*iter)[1]);
(*iter)[0] *= -1.;
}
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}
/** UnitTest for matchSphericalPointDistributions() with seven points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_7()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<7>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<7>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
for (SphericalPointDistribution::Polygon_t::iterator iter = expected.begin();
iter != expected.end(); ++iter) {
std::swap((*iter)[0], (*iter)[1]);
(*iter)[0] *= -1.;
}
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}
/** UnitTest for matchSphericalPointDistributions() with eight points
*/
void SphericalPointDistributionTest::matchSphericalPointDistributionsTest_8()
{
SphericalPointDistribution SPD(1.);
// test with one point, matching trivially
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(1.,0.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<8>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
// test with one point, just a flip of axis
{
SphericalPointDistribution::Polygon_t polygon;
polygon += Vector(0.,1.,0.);
SphericalPointDistribution::Polygon_t newpolygon =
SPD.get<8>();
SphericalPointDistribution::Polygon_t expected = newpolygon;
expected.pop_front(); // remove first point
for (SphericalPointDistribution::Polygon_t::iterator iter = expected.begin();
iter != expected.end(); ++iter) {
std::swap((*iter)[0], (*iter)[1]);
(*iter)[0] *= -1.;
}
SphericalPointDistribution::Polygon_t remaining =
SphericalPointDistribution::matchSphericalPointDistributions(
polygon,
newpolygon);
CPPUNIT_ASSERT_EQUAL( expected, remaining );
}
}