function to check if space groups operations are equal

libs/_cxx20/math_algos.h

@@ -419,6 +419,38 @@ requires is_mat<t_mat>
 }
 
 
+/**
+ * check if two collections of matrices or vectors are equal
+ */
+template<class t_obj, template<class...> class t_vec=std::vector>
+bool equals_all(const t_vec<t_obj>& vec1, const t_vec<t_obj>& _vec2,
+	typename t_obj::value_type eps = std::numeric_limits<typename t_obj::value_type>::epsilon())
+{
+	auto vec2 = _vec2;
+	if(vec1.size() != vec2.size())
+		return false;
+
+	for(const auto& obj1 : vec1)
+	{
+		// find obj1 in vec2
+		auto iter = std::find_if(vec2.crbegin(), vec2.crend(), [&obj1, eps](const t_obj& obj2) -> bool
+		{
+			return m::equals<t_obj>(obj1, obj2, eps);
+		});
+
+		// not found
+		if(iter == vec2.crend())
+			return false;
+
+		// remove already checked element
+		vec2.erase(iter.base()-1);
+	}
+
+	return true;
+}
+
+
+
 /**
  * set submatrix to unit
  */
@@ -3788,6 +3820,7 @@ requires is_vec<t_vec> && is_mat<t_mat>
 	return newatoms;
 }
 
+
 // ----------------------------------------------------------------------------
 
 

tools/structfact/loadcif.h

@@ -62,6 +62,7 @@ std::vector<t_mat> get_cif_ops(gemmi::cif::Block& block)
 
 /**
  * gets the symmetry operations from the CIF's space group
+ * (use m::equals_all to check if space group operations are the same)
  */
 template<class t_vec, class t_mat, class t_real = typename t_vec::value_type>
 std::vector<t_mat> get_cif_sg_ops(gemmi::cif::Block& block)

tools/test/leastsq.cpp

@@ -26,8 +26,6 @@ using t_mat_cplx = m::mat<t_cplx, std::vector>;
 
 int main()
 {
-	//std::cout << m::stoval<unsigned int>("123") << std::endl;
-
 	auto x = m::create<t_vec>({1, 2, 3, 4, 5, 6, 7, 8, 9, 10});
 	auto y = m::create<t_vec>({5, 5, 7, 9, 9.5, 10.5, 10.5, 12, 13.5, 14});
 

tools/test/mat1.cpp

+/**
+ * math lib test
+ * @author Tobias Weber <tweber@ill.fr>
+ * @date mar-19
+ * @license GPLv3, see 'LICENSE' file
+ *
+ * g++-8 -std=c++17 -fconcepts -o mat1 mat1.cpp
+ * g++-8 -std=c++17 -fconcepts -DUSE_LAPACK -I/usr/include/lapacke -I/usr/local/opt/lapack/include -L/usr/local/opt/lapack/lib -o leastsq leastsq.cpp -llapacke
+ */
+
+#include <iostream>
+#include <vector>
+
+#include "../../libs/_cxx20/math_algos.h"
+using namespace m_ops;
+
+
+using t_real = double;
+//using t_real = float;
+using t_cplx = std::complex<t_real>;
+using t_vec = std::vector<t_real>;
+using t_mat = m::mat<t_real, std::vector>;
+using t_vec_cplx = std::vector<t_cplx>;
+using t_mat_cplx = m::mat<t_cplx, std::vector>;
+
+
+int main()
+{
+	std::cout << m::stoval<unsigned int>("123") << std::endl;
+
+	std::vector vec1{{
+		m::create<t_vec>({1, 2, 3, 4, 5, 6, 7, 8, 9, 10}),
+		m::create<t_vec>({5, 5, 7, 9, 9.5, 10.5, 10.5, 12, 13.5, 14})
+	}};
+	std::vector vec2{{
+		m::create<t_vec>({1, 2, 3, 4, 5, 6, 7, 8, 9, 10.5}),
+		m::create<t_vec>({5, 5, 7, 9, 9.5, 10.5, 10.5, 12, 13.5, 14})
+	}};
+	std::vector vec3{{
+		m::create<t_vec>({1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10}),
+		m::create<t_vec>({5, 5, 7, 9, 9.5, 10.5, 10.5, 12, 13.5, 14, 14})
+	}};
+
+	std::cout << std::boolalpha << m::equals_all(vec1, vec1, 1e-5) << std::endl;
+	std::cout << std::boolalpha << m::equals_all(vec3, vec3, 1e-5) << std::endl;
+	std::cout << std::boolalpha << m::equals_all(vec1, vec2, 1e-5) << std::endl;
+	std::cout << std::boolalpha << m::equals_all(vec1, vec3, 1e-5) << std::endl;
+
+	return 0;
+}