clean up code

src/Point.cpp

@@ -162,13 +162,6 @@ class Matrix : public MatrixBase<T>
 		return m_data[i * m_n + j];
 	}
 
-	template <typename Func>
-	void each(Func f)
-	{
-		for (uint32_t i = 0; i < m_m * m_n; ++i)
-			f(m_data[i]);
-	}
-
 	template <typename U>
 	Matrix &operator/=(U v)
 	{
@@ -219,18 +212,6 @@ class SymmetricMatrix : public MatrixBase<T>
 	T operator()(uint32_t i, uint32_t j) const;
 	virtual T &operator()(uint32_t i, uint32_t j);
 
-	// erase two rows, add one at the end (for neighbour joining)
-	void erase_2(uint32_t i, uint32_t j);
-
-	template <typename Func>
-	void each(Func f)
-	{
-		uint32_t N = (m_n * (m_n + 1)) / 2;
-
-		for (uint32_t i = 0; i < N; ++i)
-			f(m_data[i]);
-	}
-
 	template <typename U>
 	SymmetricMatrix &operator/=(U v)
 	{
@@ -266,28 +247,6 @@ inline T &SymmetricMatrix<T>::operator()(uint32_t i, uint32_t j)
 }
 
 template <typename T>
-void SymmetricMatrix<T>::erase_2(uint32_t di, uint32_t dj)
-{
-	uint32_t s = 0, d = 0;
-	for (uint32_t i = 0; i < m_n; ++i)
-	{
-		for (uint32_t j = 0; j < i; ++j)
-		{
-			if (i != di and j != dj and i != dj and j != di)
-			{
-				if (s != d)
-					m_data[d] = m_data[s];
-				++d;
-			}
-
-			++s;
-		}
-	}
-
-	--m_n;
-}
-
-template <typename T>
 class IdentityMatrix : public MatrixBase<T>
 {
   public:

test/unit-test.cpp

@@ -35,6 +35,9 @@
 #include "cif++/BondMap.hpp"
 #include "cif++/CifValidator.hpp"
 
+namespace tt = boost::test_tools;
+
+
 std::filesystem::path gTestDir = std::filesystem::current_path();	// filled in first test
 
 // --------------------------------------------------------------------
@@ -1718,8 +1721,7 @@ BOOST_AUTO_TEST_CASE(t1)
 	Quaternion q{ 0.5, 0.5, 0.5, 0.5 };
 	q = Normalize(q);
 
-	// std::cout << "q: " << q << std::endl;
-
+	const auto &&[angle0, axis0] = QuaternionToAngleAxis(q);
 
 	std::vector<Point> p1{
 		{ 16.979, 13.301, 44.555 },
@@ -1735,26 +1737,16 @@ BOOST_AUTO_TEST_CASE(t1)
 
 	Point c1 = CenterPoints(p1);
 
-	std::cout << c1 << std::endl;
-
 	for (auto &p : p2)
 		p.rotate(q);
 	
-
 	Point c2 = CenterPoints(p2);
 
-	// std::cout << c2 << std::endl;
-
-	// std::cout << "rmsd: " << RMSd(p1, p2) << std::endl;
-
 	auto q2 = AlignPoints(p1, p2);
 
-	// std::cout << "q2: " << q2 << std::endl;
-
-
 	const auto &&[angle, axis] = QuaternionToAngleAxis(q2);
 
-	// std::cout << "rotated " << angle << " " << std::endl;
+	BOOST_TEST(std::fmod(360 + angle, 360) == std::fmod(360 - angle0, 360), tt::tolerance(0.01));
 
 	for (auto &p : p1)
 		p.rotate(q2);