bz tools: highlighted (000) brillouin zone

tools/bz/bz.cpp

@@ -75,7 +75,7 @@ BZDlg::BZDlg(QWidget* pParent) : QDialog{pParent},
 			new QTableWidgetItem{"Symmetry Operation"});
 		m_symops->setHorizontalHeaderItem(COL_PROP,
 			new QTableWidgetItem{"Properties"});
-		m_symops->setColumnWidth(COL_OP, 400);
+		m_symops->setColumnWidth(COL_OP, 300);
 		m_symops->setColumnWidth(COL_PROP, 100);
 
 		QToolButton *btnAdd = new QToolButton(symopspanel);

tools/bz/bz_calc.cpp

@@ -259,7 +259,9 @@ void BZDlg::CalcBZCut()
 	m_cut_plane = tl2::create<t_mat, t_vec>({ vec1, vec2, norm }, false);
 	m_cut_plane_inv = tl2::trans<t_mat>(m_cut_plane);
 
-	std::vector<std::pair<t_vec, t_vec>> cut_lines, cut_lines000;
+	// [x, y, Q]
+	std::vector<std::tuple<t_vec, t_vec, std::array<t_real, 3>>>
+		cut_lines, cut_lines000;
 
 	const auto order = m_BZOrder->value();
 	const auto ops = GetSymOps(true);
@@ -320,9 +322,13 @@ void BZDlg::CalcBZCut()
 						tl2::set_eps_0(pt1, g_eps);
 						tl2::set_eps_0(pt2, g_eps);
 
-						cut_lines.emplace_back(std::make_pair(pt1, pt2));
+						cut_lines.emplace_back(std::make_tuple(
+							pt1, pt2,
+							std::array<t_real,3>{h, k, l}));
 						if(is_000)
-							cut_lines000.emplace_back(std::make_pair(pt1, pt2));
+							cut_lines000.emplace_back(std::make_tuple(
+								pt1, pt2,
+								std::array<t_real,3>{h, k, l}));
 					}
 				}
 
@@ -351,9 +357,13 @@ void BZDlg::CalcBZCut()
 						tl2::set_eps_0(pt1, g_eps);
 						tl2::set_eps_0(pt2, g_eps);
 
-						cut_lines.emplace_back(std::make_pair(pt1, pt2));
+						cut_lines.emplace_back(std::make_tuple(
+							pt1, pt2,
+							std::array<t_real,3>{h, k, l}));
 						if(is_000)
-							cut_lines000.emplace_back(std::make_pair(pt1, pt2));
+							cut_lines000.emplace_back(std::make_tuple(
+								pt1, pt2,
+								std::array<t_real,3>{h, k, l}));
 					}
 				}
 			}
@@ -369,8 +379,8 @@ void BZDlg::CalcBZCut()
 	{
 		const auto& line = cut_lines000[i];
 
-		ostr << "line " << i << ":\n\tvertex 0: " << line.first
-			<< "\n\tvertex 1: " << line.second << std::endl;
+		ostr << "line " << i << ":\n\tvertex 0: " << std::get<0>(line)
+			<< "\n\tvertex 1: " << std::get<1>(line) << std::endl;
 	}
 	m_descrBZCut = ostr.str();
 

tools/bz/plot_cut.cpp

@@ -40,18 +40,47 @@ BZCutScene::~BZCutScene()
 }
 
 
-void BZCutScene::AddCut(const std::vector<std::pair<t_vec, t_vec>>& lines)
+void BZCutScene::AddCut(
+	const std::vector<std::tuple<t_vec, t_vec, std::array<t_real, 3>>>& lines)
 {
+	// (000) brillouin zone
+	std::vector<const std::tuple<t_vec, t_vec, std::array<t_real, 3>>*> lines000;
+
+	QPen pen;
+	pen.setCosmetic(true);
+	pen.setColor(qApp->palette().color(QPalette::WindowText));
+	pen.setWidthF(2.);
+
+	// draw brillouin zones
 	for(const auto& line : lines)
 	{
-		QPen pen;
-		pen.setCosmetic(true);
-		pen.setColor(qApp->palette().color(QPalette::WindowText));
-		pen.setWidthF(2.);
+		const auto& Q = std::get<2>(line);
+
+		// (000) BZ?
+		if(tl2::equals_0(Q[0], g_eps) &&
+			tl2::equals_0(Q[1], g_eps) &&
+			tl2::equals_0(Q[2], g_eps))
+		{
+			lines000.push_back(&line);
+			continue;
+		}
+
+		addLine(QLineF(
+			std::get<0>(line)[0]*m_scale, std::get<0>(line)[1]*m_scale,
+			std::get<1>(line)[0]*m_scale, std::get<1>(line)[1]*m_scale),
+			pen);
+	}
+
 
+	// draw (000) brillouin zone
+	pen.setColor(QColor(0x00, 0x00, 0xff));
+	pen.setWidthF(4.);
+
+	for(const auto* line : lines000)
+	{
 		addLine(QLineF(
-			line.first[0]*m_scale, line.first[1]*m_scale,
-			line.second[0]*m_scale, line.second[1]*m_scale),
+			std::get<0>(*line)[0]*m_scale, std::get<0>(*line)[1]*m_scale,
+			std::get<1>(*line)[0]*m_scale, std::get<1>(*line)[1]*m_scale),
 			pen);
 	}
 }

tools/bz/plot_cut.h

@@ -34,6 +34,9 @@
 #include <QtGui/QMouseEvent>
 #include <QtGui/QWheelEvent>
 
+#include <tuple>
+#include <array>
+
 #include "globals.h"
 
 
@@ -43,7 +46,9 @@ public:
 	BZCutScene(QWidget *parent = nullptr);
 	virtual ~BZCutScene();
 
-	void AddCut(const std::vector<std::pair<t_vec, t_vec>>& lines);
+	void AddCut(const std::vector<
+		// [x, y, Q]
+		std::tuple<t_vec, t_vec, std::array<t_real, 3>>>& lines);
 	t_real GetScale() const { return m_scale; }