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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
///////////////////////////
#include <BALL/STRUCTURE/RMSDMinimizer.h>
///////////////////////////
START_TEST(RMSDMinimizer)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
typedef RMSDMinimizer::PointVector Points;
CHECK(RMSDMinimizer::Result RMSDMinimizer::computeTransformation(const AtomBijection& ab))
// ????
RESULT
CHECK(RMSDMinimizer::Result RMSDMinimizer::computeTransformation
(const RMSDMinimizer::PointVector& X, const RMSDMinimizer::PointVector& Y))
Points A;
Points B;
TEST_EXCEPTION(RMSDMinimizer::TooFewCoordinates, RMSDMinimizer::computeTransformation(A, B))
A.push_back(Vector3(0.0, 0.0, 0.0));
TEST_EXCEPTION(RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::computeTransformation(A, B))
B.push_back(Vector3(0.0, 2.0, 0.0));
TEST_EXCEPTION(RMSDMinimizer::TooFewCoordinates, RMSDMinimizer::computeTransformation(A, B))
A.push_back(Vector3(0.0, 0.0, 1.0));
TEST_EXCEPTION(RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::computeTransformation(A, B))
B.push_back(Vector3(0.0, 2.0, 1.0));
TEST_EXCEPTION(RMSDMinimizer::TooFewCoordinates, RMSDMinimizer::computeTransformation(A, B))
A.push_back(Vector3(3.0, 0.0, 1.0));
TEST_EXCEPTION(RMSDMinimizer::IncompatibleCoordinateSets, RMSDMinimizer::computeTransformation(A, B))
B.push_back(Vector3(3.0, 2.0, 1.0));
RMSDMinimizer::Result r = RMSDMinimizer::computeTransformation(A, B);
PRECISION(1e-3)
TEST_REAL_EQUAL(r.second, 0.0)
STATUS("RMSD: " << r.second)
STATUS("T:\n" << r.first)
TEST_REAL_EQUAL(r.first.m11, 1.0)
TEST_REAL_EQUAL(r.first.m12, 0.0)
TEST_REAL_EQUAL(r.first.m13, 0.0)
TEST_REAL_EQUAL(r.first.m14, 0.0)
TEST_REAL_EQUAL(r.first.m21, 0.0)
TEST_REAL_EQUAL(r.first.m22, 1.0)
TEST_REAL_EQUAL(r.first.m23, 0.0)
TEST_REAL_EQUAL(r.first.m24, 2.0)
TEST_REAL_EQUAL(r.first.m31, 0.0)
TEST_REAL_EQUAL(r.first.m32, 0.0)
TEST_REAL_EQUAL(r.first.m33, 1.0)
TEST_REAL_EQUAL(r.first.m34, 0.0)
TEST_REAL_EQUAL(r.first.m41, 0.0)
TEST_REAL_EQUAL(r.first.m42, 0.0)
TEST_REAL_EQUAL(r.first.m43, 0.0)
TEST_REAL_EQUAL(r.first.m44, 1.0)
RESULT
CHECK(RMSDMinimizer::Reszlt RMSDMinimizer::computeTransformation
(const RMSDMinimizer::PointVector& X, const RMSDMinimizer::PointVector& Y))
vector<Vector3> vs1, vs2;
vs1.push_back(Vector3(25.861, 3.886, 34.880));
vs1.push_back(Vector3(27.128, 3.019, 34.851));
vs1.push_back(Vector3(27.781, 3.086, 36.096));
vs1.push_back(Vector3(30.318, 3.114, 35.247));
vs1.push_back(Vector3(31.422, 4.794, 34.532));
vs1.push_back(Vector3(30.314, 4.429, 35.143));
vs1.push_back(Vector3(32.569, 7.979, 33.549));
vs1.push_back(Vector3(32.867, 7.345, 32.521));
vs1.push_back(Vector3(31.964, 7.456, 34.484));
vs2.push_back(Vector3(25.861, 3.886, 34.880));
vs2.push_back(Vector3(27.126, 3.020, 34.851));
vs2.push_back(Vector3(27.526, 2.665, 36.160));
vs2.push_back(Vector3(30.319, 3.546, 35.391));
vs2.push_back(Vector3(31.422, 5.105, 34.317));
vs2.push_back(Vector3(30.304, 4.842, 35.018));
vs2.push_back(Vector3(32.521, 8.000, 33.476));
vs2.push_back(Vector3(32.575, 7.569, 32.307));
vs2.push_back(Vector3(32.080, 7.387, 34.471));
RMSDMinimizer::Result r = RMSDMinimizer::computeTransformation(vs1, vs2);
Matrix4x4 m = r.first;
double rmsd = 0;
for (unsigned int i = 0; i < 9; ++i)
{
Vector3 v1 = m * vs1[i];
Vector3 v2 = vs2[i];
rmsd += v1.getSquareDistance(v2);
}
rmsd = sqrt(rmsd/9);
TEST_REAL_EQUAL(rmsd, r.second)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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