centring operators

tools/structfact/loadcif.h

@@ -343,7 +343,6 @@ find_matching_sgs(
 {
 	std::vector<t_vec> posFinal = tl2::keep_atoms_in_uc<t_vec, t_real>(_posFinal);
 
-
 	std::vector<std::tuple<int, std::string, std::vector<t_mat>>> matchingSGs;
 	auto sgs = get_sgs<t_mat, t_real>();
 
@@ -355,7 +354,8 @@ find_matching_sgs(
 
 		for(const t_vec& pos : posInit)
 		{
-			std::vector<t_vec> newpos = tl2::apply_ops_hom<t_vec, t_mat, t_real>(pos, sgOps, eps);
+			std::vector<t_vec> newpos =
+				tl2::apply_ops_hom<t_vec, t_mat, t_real>(pos, sgOps, eps);
 			generatedpos.insert(generatedpos.end(), newpos.begin(), newpos.end());
 		}
 

tools/structfact/structfact.cpp

@@ -142,6 +142,15 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
 		{
 			m_comboSG->addItem(descr.c_str(), m_comboSG->count());
 			m_SGops.emplace_back(std::move(ops));
+
+			// determine centring ops
+			std::vector<t_mat> ops_centr;
+			for(const t_mat& op : ops)
+			{
+				if(hom_is_centering<t_mat>(op, g_eps))
+					ops_centr.push_back(op);
+			}
+			m_SGops.emplace_back(std::move(ops_centr));
 		}
 
 

tools/structfact/structfact.h

@@ -120,7 +120,7 @@ protected:
 	QLineEdit *m_editGamma = nullptr;
 
 	QComboBox *m_comboSG = nullptr;
-	std::vector<std::vector<t_mat>> m_SGops;
+	std::vector<std::vector<t_mat>> m_SGops, m_SGops_centr;
 
 	QSpinBox *m_maxBZ = nullptr;
 	QCheckBox *m_RemoveZeroes = nullptr;