continued with bz tool

tools/bz/bz.cpp

@@ -376,26 +376,42 @@ void BZDlg::CalcB(bool bFullRecalc)
 	std::istringstream{m_editBeta->text().toStdString()} >> beta;
 	std::istringstream{m_editGamma->text().toStdString()} >> gamma;
 
-	m_crystB = tl2::B_matrix<t_mat>(a, b, c,
-		alpha/180.*tl2::pi<t_real>, beta/180.*tl2::pi<t_real>, gamma/180.*tl2::pi<t_real>);
+	if(tl2::equals<t_real>(a, 0., g_eps) || a <= 0. ||
+		tl2::equals<t_real>(b, 0., g_eps) || b <= 0. ||
+		tl2::equals<t_real>(c, 0., g_eps) || c <= 0. ||
+		tl2::equals<t_real>(alpha, 0., g_eps) || alpha <= 0. ||
+		tl2::equals<t_real>(beta, 0., g_eps) || beta <= 0. ||
+		tl2::equals<t_real>(gamma, 0., g_eps) || gamma <= 0.)
+	{
+		QMessageBox::critical(this, "Brillouin Zones",
+			"Error: Invalid lattice.");
+		return;
+	}
+
+	t_mat crystB = tl2::B_matrix<t_mat>(a, b, c,
+		alpha/180.*tl2::pi<t_real>,
+		beta/180.*tl2::pi<t_real>,
+		gamma/180.*tl2::pi<t_real>);
 
 	bool ok = true;
-	std::tie(m_crystA, ok) = tl2::inv(m_crystB);
+	t_mat crystA = tl2::unit<t_mat>(3);
+	std::tie(crystA, ok) = tl2::inv(crystB);
 	if(!ok)
 	{
-		m_crystA = tl2::unit<t_mat>();
-		std::cerr << "Error: Cannot invert B matrix." << std::endl;
-	}
-	else
-	{
-		m_crystA *= t_real(2)*tl2::pi<t_real>;
+		QMessageBox::critical(this, "Brillouin Zones",
+			"Error: Cannot invert B matrix.");
+		return;
 	}
 
+	m_crystA = crystA * t_real(2)*tl2::pi<t_real>;
+	m_crystB = crystB;
+
 	if(m_plot)
 	{
 		t_mat_gl matA{m_crystA};
 		m_plot->GetRenderer()->SetBTrafo(m_crystB, &matA);
 	}
+
 	if(bFullRecalc)
 		CalcBZ();
 }
@@ -444,13 +460,19 @@ void BZDlg::CalcBZ()
 	// calculate voronoi diagram
 	auto [voronoi, triags, neighbours] = geo::calc_delaunay(3, Qs_invA, false);
 
-	std::cout << voronoi.size() << " " << triags.size() << " " << neighbours.size() << std::endl;
-
 	ostr << "\n# Brillouin zone" << std::endl;
+	ClearPlot();
+
+	//for(const t_vec& Q : Qs_invA)
+	//	PlotAddBraggPeak(Q);
+
 	for(std::size_t idx=0; idx<voronoi.size(); ++idx)
 	{
 		t_vec voro = voronoi[idx];
 		tl2::set_eps_0(voro, g_eps);
+
+		PlotAddVoronoiVertex(voro);
+
 		ostr << "vertex " << idx << ": " << voro << std::endl;
 		for(std::size_t nidx : neighbours[idx])
 			ostr << "\tneighbour index: " << nidx << std::endl;

tools/bz/bz.h

@@ -131,7 +131,9 @@ protected:
 	void CalcB(bool bFullRecalc=true);
 	void CalcBZ();
 
-	void Add3DItem(int row=-1);
+	void ClearPlot();
+	void PlotAddVoronoiVertex(const t_vec& pos);
+	void PlotAddBraggPeak(const t_vec& pos);
 	void Set3DStatusMsg(const std::string& msg);
 
 	void ShowBZPlot();
@@ -154,6 +156,7 @@ private:
 	bool m_ignoreCalc = 0;
 
 	long m_curPickedObj = -1;
+	std::vector<std::size_t> m_plotObjs;
 
 
 private:

tools/bz/bz_ops.cpp

@@ -114,8 +114,6 @@ void BZDlg::AddTabItem(int row, const t_mat& op)
 			new QTableWidgetItem(OpToStr(op).c_str()));
 	}
 
-	Add3DItem(row);
-
 	m_symops->scrollToItem(m_symops->item(row, 0));
 	m_symops->setCurrentCell(row, 0);
 
@@ -133,15 +131,6 @@ void BZDlg::DelTabItem(int begin, int end)
 	// if nothing is selected, clear all items
 	if(begin == -1 || m_symops->selectedItems().count() == 0)
 	{
-		if(m_plot)
-		{
-			for(int row=0; row<m_symops->rowCount(); ++row)
-				if(std::size_t obj = m_symops->item(
-					row, COL_OP)->data(Qt::UserRole).toUInt(); obj)
-					m_plot->GetRenderer()->RemoveObject(obj);
-			m_plot->update();
-		}
-
 		m_symops->clearContents();
 		m_symops->setRowCount(0);
 	}
@@ -149,15 +138,6 @@ void BZDlg::DelTabItem(int begin, int end)
 	{
 		for(int row : GetSelectedRows(true))
 		{
-			// remove 3d object
-			if(m_plot)
-			{
-				if(std::size_t obj = m_symops->item(
-					row, COL_OP)->data(Qt::UserRole).toUInt(); obj)
-					m_plot->GetRenderer()->RemoveObject(obj);
-				m_plot->update();
-			}
-
 			m_symops->removeRow(row);
 		}
 	}
@@ -165,15 +145,6 @@ void BZDlg::DelTabItem(int begin, int end)
 	{
 		for(int row=end-1; row>=begin; --row)
 		{
-			// remove 3d object
-			if(m_plot)
-			{
-				if(std::size_t obj = m_symops->item(
-					row, COL_OP)->data(Qt::UserRole).toUInt(); obj)
-					m_plot->GetRenderer()->RemoveObject(obj);
-				m_plot->update();
-			}
-
 			m_symops->removeRow(row);
 		}
 	}

tools/bz/bz_plot.cpp

@@ -51,33 +51,33 @@ void BZDlg::ShowBZPlot()
 		m_plot->GetRenderer()->GetCamera().SetDist(1.5);
 		m_plot->GetRenderer()->GetCamera().UpdateTransformation();
 
-		auto labCoordSys = new QLabel("Coordinate System:", /*m_dlgPlot*/ this);
-		auto comboCoordSys = new QComboBox(/*m_dlgPlot*/ this);
-		m_status3D = new QLabel(/*m_dlgPlot*/ this);
+		//auto labCoordSys = new QLabel("Coordinate System:", this);
+		//auto comboCoordSys = new QComboBox(this);
+		//comboCoordSys->addItem("Fractional Units (rlu)");
+		//comboCoordSys->addItem("Lab Units (A)");
 
-		comboCoordSys->addItem("Fractional Units (rlu)");
-		comboCoordSys->addItem("Lab Units (A)");
+		m_status3D = new QLabel(this);
 
 		m_plot->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Expanding});
-		labCoordSys->setSizePolicy(QSizePolicy{QSizePolicy::Fixed, QSizePolicy::Fixed});
+		//labCoordSys->setSizePolicy(QSizePolicy{QSizePolicy::Fixed, QSizePolicy::Fixed});
 
 		auto grid = new QGridLayout(m_dlgPlot);
 		grid->setSpacing(2);
 		grid->setContentsMargins(4,4,4,4);
 		grid->addWidget(m_plot.get(), 0,0,1,2);
-		grid->addWidget(labCoordSys, 1,0,1,1);
-		grid->addWidget(comboCoordSys, 1,1,1,1);
+		//grid->addWidget(labCoordSys, 1,0,1,1);
+		//grid->addWidget(comboCoordSys, 1,1,1,1);
 		grid->addWidget(m_status3D, 2,0,1,2);
 
 		connect(m_plot.get(), &tl2::GlPlot::AfterGLInitialisation, this, &BZDlg::AfterGLInitialisation);
 		connect(m_plot->GetRenderer(), &tl2::GlPlotRenderer::PickerIntersection, this, &BZDlg::PickerIntersection);
 		connect(m_plot.get(), &tl2::GlPlot::MouseDown, this, &BZDlg::PlotMouseDown);
 		connect(m_plot.get(), &tl2::GlPlot::MouseUp, this, &BZDlg::PlotMouseUp);
-		connect(comboCoordSys, static_cast<void (QComboBox::*)(int)>(&QComboBox::currentIndexChanged), this, [this](int val)
+		/*connect(comboCoordSys, static_cast<void (QComboBox::*)(int)>(&QComboBox::currentIndexChanged), this, [this](int val)
 		{
 			if(this->m_plot)
 				this->m_plot->GetRenderer()->SetCoordSys(val);
-		});
+		});*/
 
 
 		if(m_sett && m_sett->contains("geo_3dview"))
@@ -93,22 +93,64 @@ void BZDlg::ShowBZPlot()
 
 
 /**
- * add 3d object
+ * add a voronoi vertex to the plot
  */
-void BZDlg::Add3DItem(int row)
+void BZDlg::PlotAddVoronoiVertex(const t_vec& pos)
 {
 	if(!m_plot) return;
 
-	// TODO
-	/*qreal r=1, g=1, b=1;
+	t_real_gl r = 0, g = 0, b = 1;
+	t_real_gl scale = 1;
+	t_real_gl posx = static_cast<t_real_gl>(pos[0]);
+	t_real_gl posy = static_cast<t_real_gl>(pos[1]);
+	t_real_gl posz = static_cast<t_real_gl>(pos[2]);
 
 	auto obj = m_plot->GetRenderer()->AddLinkedObject(m_sphere, 0,0,0, r,g,b,1);
 	//auto obj = m_plot->GetRenderer()->AddSphere(0.05, 0,0,0, r,g,b,1);
 	m_plot->GetRenderer()->SetObjectMatrix(obj, 
 		tl2::hom_translation<t_mat_gl>(posx, posy, posz) *
-		tl2::hom_scaling<t_mat_gl>(scale,scale,scale));
-	//m_plot->GetRenderer()->SetObjectLabel(obj, "");
-	m_plot->update();*/
+		tl2::hom_scaling<t_mat_gl>(scale, scale, scale));
+	//m_plot->GetRenderer()->SetObjectLabel(obj, "Voronoi Vertex");
+
+	m_plotObjs.push_back(obj);
+	m_plot->update();
+}
+
+
+/**
+ * add a bragg peak to the plot
+ */
+void BZDlg::PlotAddBraggPeak(const t_vec& pos)
+{
+	if(!m_plot) return;
+
+	t_real_gl r = 1, g = 0, b = 0;
+	t_real_gl scale = 1;
+	t_real_gl posx = static_cast<t_real_gl>(pos[0]);
+	t_real_gl posy = static_cast<t_real_gl>(pos[1]);
+	t_real_gl posz = static_cast<t_real_gl>(pos[2]);
+
+	auto obj = m_plot->GetRenderer()->AddLinkedObject(m_sphere, 0,0,0, r,g,b,1);
+	//auto obj = m_plot->GetRenderer()->AddSphere(0.05, 0,0,0, r,g,b,1);
+	m_plot->GetRenderer()->SetObjectMatrix(obj, 
+		tl2::hom_translation<t_mat_gl>(posx, posy, posz) *
+		tl2::hom_scaling<t_mat_gl>(scale, scale, scale));
+	//m_plot->GetRenderer()->SetObjectLabel(obj, "Voronoi Vertex");
+
+	m_plotObjs.push_back(obj);
+	m_plot->update();
+}
+
+
+void BZDlg::ClearPlot()
+{
+	if(!m_plot) return;
+
+	for(std::size_t obj : m_plotObjs)
+		m_plot->GetRenderer()->RemoveObject(obj);
+
+	m_plotObjs.clear();
+	m_plot->update();
 }
 
 
@@ -182,10 +224,7 @@ void BZDlg::AfterGLInitialisation()
 	m_plot->GetRenderer()->SetObjectVisible(m_sphere, false);
 
 	// B matrix
-	m_plot->GetRenderer()->SetBTrafo(m_crystB);
-
-	// add all 3d objects
-	Add3DItem(-1);
+	//m_plot->GetRenderer()->SetBTrafo(m_crystB);
 
 	// GL device info
 	auto [strGlVer, strGlShaderVer, strGlVendor, strGlRenderer]

tools/structfact/CMakeLists.txt

@@ -68,7 +68,7 @@ if(BUILD_LIB)
 	add_definitions(-DBUILD_LIB)
 	add_library(takin_structfact SHARED
 		structfact.cpp structfact_file.cpp
-		structfact_structplot.cpp structfact_main.cpp
+		structfact_plot.cpp structfact_main.cpp
 		structfact_findsg.cpp structfact_nuclei.cpp
 		structfact.h
 		../../tlibs2/libs/qt/gl.cpp ../../tlibs2/libs/qt/gl.h
@@ -76,7 +76,7 @@ if(BUILD_LIB)
 else()
 	add_executable(takin_structfact
 		structfact.cpp structfact_file.cpp
-		structfact_structplot.cpp structfact_main.cpp
+		structfact_plot.cpp structfact_main.cpp
 		structfact_findsg.cpp structfact_nuclei.cpp
 		structfact.h
 		../../tlibs2/libs/qt/gl.cpp ../../tlibs2/libs/qt/gl.h