bz tool: gui cleanup

tools/bz/bz.cpp

@@ -109,11 +109,11 @@ BZDlg::BZDlg(QWidget* pParent) : QDialog{pParent},
 
 		// get space groups and symops
 		auto spacegroups = get_sgs<t_mat>();
-		m_SGops.reserve(spacegroups.size());
+		m_sg_ops.reserve(spacegroups.size());
 		for(auto [sgnum, descr, ops] : spacegroups)
 		{
 			m_comboSG->addItem(descr.c_str(), m_comboSG->count());
-			m_SGops.emplace_back(std::move(ops));
+			m_sg_ops.emplace_back(std::move(ops));
 		}
 
 
@@ -295,12 +295,9 @@ BZDlg::BZDlg(QWidget* pParent) : QDialog{pParent},
 		grid->setSpacing(4);
 		grid->setContentsMargins(6, 6, 6, 6);
 
-		auto sep1 = new QFrame(infopanel);
-		sep1->setFrameStyle(QFrame::HLine);
-		auto sep2 = new QFrame(infopanel);
-		sep2->setFrameStyle(QFrame::HLine);
-		auto sep3 = new QFrame(infopanel);
-		sep3->setFrameStyle(QFrame::HLine);
+		auto sep1 = new QFrame(infopanel); sep1->setFrameStyle(QFrame::HLine);
+		auto sep2 = new QFrame(infopanel); sep2->setFrameStyle(QFrame::HLine);
+		auto sep3 = new QFrame(infopanel); sep3->setFrameStyle(QFrame::HLine);
 
 		std::string strBoost = BOOST_LIB_VERSION;
 		algo::replace_all(strBoost, "_", ".");
@@ -352,14 +349,26 @@ BZDlg::BZDlg(QWidget* pParent) : QDialog{pParent},
 
 		grid->addWidget(sep2, y++,0, 1,1);
 
-		grid->addWidget(new QLabel(
-			QString("Qt Version: ") +
-			QString(QT_VERSION_STR) + ".",
-			infopanel), y++,0, 1,1);
-		grid->addWidget(new QLabel(
-			QString("Boost Version: ") +
-			strBoost.c_str() + ".",
-			infopanel), y++,0, 1,1);
+		auto labelQt = new QLabel(QString(
+			"<a href=\"http://code.qt.io/cgit/\">Qt</a>"
+			" Version: %1.").arg(QT_VERSION_STR),
+			infopanel);
+		labelQt->setOpenExternalLinks(true);
+		grid->addWidget(labelQt, y++,0, 1,1);
+
+		auto labelBoost = new QLabel(QString(
+			"<a href=\"http://www.boost.org\">Boost</a>"
+			" Version: %1.").arg(strBoost.c_str()),
+			infopanel);
+		labelBoost->setOpenExternalLinks(true);
+		grid->addWidget(labelBoost, y++,0, 1,1);
+
+		auto labelGemmi = new QLabel(QString(
+			"<a href=\"https://github.com/project-gemmi/gemmi\">Gemmi</a>"
+			" Version: %1.").arg(get_gemmi_version<QString>()),
+			infopanel);
+		labelGemmi->setOpenExternalLinks(true);
+		grid->addWidget(labelGemmi, y++,0, 1,1);
 
 		grid->addWidget(sep3, y++,0, 1,1);
 

tools/bz/bz.h

@@ -51,6 +51,7 @@
 #include "tlibs2/libs/qt/numerictablewidgetitem.h"
 
 
+// sg table column indices
 enum : int
 {
 	COL_OP = 0,
@@ -72,11 +73,10 @@ protected:
 	QMenuBar *m_menu = nullptr;
 	QLabel *m_status = nullptr;
 
-	// plotter
+	// 3d plotter
 	QDialog *m_dlgPlot = nullptr;
 	std::shared_ptr<tl2::GlPlot> m_plot;
-	std::size_t m_sphere = 0;
-	std::size_t m_plane = 0;
+	std::size_t m_sphere = 0, m_plane = 0;
 	QLabel *m_labelGlInfos[4] = { nullptr, nullptr, nullptr, nullptr };
 	QLabel *m_status3D = nullptr;
 	QCheckBox *m_plot_coordcross = nullptr;
@@ -104,24 +104,24 @@ protected:
 	QDoubleSpinBox *m_cutNZ = nullptr;
 	QDoubleSpinBox *m_cutD = nullptr;
 	QSpinBox *m_BZDrawOrder = nullptr;
-	QAction *m_acCutHull = nullptr;
 	QSpinBox *m_BZCalcOrder = nullptr;
-	std::vector<std::vector<t_vec>> m_bz_polys;
+	QAction *m_acCutHull = nullptr;
 
 	// results panel
 	QPlainTextEdit *m_bzresults = nullptr;
-	std::string m_descrBZ, m_descrBZCut;
+	std::string m_descrBZ, m_descrBZCut;         // text description of the results
 
-	QMenu *m_tabContextMenu = nullptr;        // menu in case a symop is selected
-	QMenu *m_tabContextMenuNoItem = nullptr;  // menu if nothing is selected
+	QMenu *m_tabContextMenu = nullptr;           // menu in case a symop is selected
+	QMenu *m_tabContextMenuNoItem = nullptr;     // menu if nothing is selected
 
-	t_mat m_crystA = tl2::unit<t_mat>(3);
-	t_mat m_crystB = tl2::unit<t_mat>(3);
-	t_mat m_cut_plane = tl2::unit<t_mat>(3);
-	t_mat m_cut_plane_inv = tl2::unit<t_mat>(3);
-	t_real m_cut_norm_scale = 1.;              // convert 1/A to rlu lengths along the normal
+	t_mat m_crystA = tl2::unit<t_mat>(3);        // crystal A matrix
+	t_mat m_crystB = tl2::unit<t_mat>(3);        // crystal B matrix
+	t_mat m_cut_plane = tl2::unit<t_mat>(3);     // cutting plane
+	t_mat m_cut_plane_inv = tl2::unit<t_mat>(3); // and its inverse
+	t_real m_cut_norm_scale = 1.;                // convert 1/A to rlu lengths along the normal
 
-	std::vector<std::vector<t_mat>> m_SGops;
+	std::vector<std::vector<t_mat>> m_sg_ops;    // symops per space group
+	std::vector<std::vector<t_vec>> m_bz_polys;  // polygons of the 3d bz
 
 
 protected:
@@ -130,12 +130,12 @@ protected:
 	void DelTabItem(int begin=-2, int end=-2);
 	void MoveTabItemUp();
 	void MoveTabItemDown();
-
 	void TableCurCellChanged(int rowNew, int colNew, int rowOld, int colOld);
 	void TableCellEntered(const QModelIndex& idx);
 	void TableItemChanged(QTableWidgetItem *item);
 	void ShowTableContextMenu(const QPoint& pt);
 
+	// menu functions
 	void NewFile();
 	void Load();
 	void Save();
@@ -143,6 +143,7 @@ protected:
 	void GetSymOpsFromSG();
 	void SaveCutSVG();
 
+	// calculation functions
 	std::vector<t_mat> GetSymOps(bool only_centring = false) const;
 	void CalcB(bool full_recalc = true);
 	void CalcBZ(bool full_recalc = true);
@@ -180,12 +181,12 @@ protected:
 
 
 private:
-	int m_iCursorRow = -1;
-	bool m_ignoreChanges = 1;
-	bool m_ignoreCalc = 0;
+	int m_cursorRow = -1;                        // current sg row
+	bool m_ignoreChanges = 1;                    // ignore sg changes
+	bool m_ignoreCalc = 0;                       // ignore bz calculation
 
-	long m_curPickedObj = -1;
-	std::vector<std::size_t> m_plotObjs;
+	long m_curPickedObj = -1;                    // current 3d bz object
+	std::vector<std::size_t> m_plotObjs;         // 3d bz plot objects
 
 
 private:

tools/bz/bz_ops.cpp

@@ -114,13 +114,13 @@ void BZDlg::AddTabItem(int row, const t_mat& op)
 
 	if(row == -1)	// append to end of table
 		row = m_symops->rowCount();
-	else if(row == -2 && m_iCursorRow >= 0)	// use row from member variable
-		row = m_iCursorRow;
-	else if(row == -3 && m_iCursorRow >= 0)	// use row from member variable +1
-		row = m_iCursorRow + 1;
-	else if(row == -4 && m_iCursorRow >= 0)	// use row from member variable +1
+	else if(row == -2 && m_cursorRow >= 0)	// use row from member variable
+		row = m_cursorRow;
+	else if(row == -3 && m_cursorRow >= 0)	// use row from member variable +1
+		row = m_cursorRow + 1;
+	else if(row == -4 && m_cursorRow >= 0)	// use row from member variable +1
 	{
-		row = m_iCursorRow + 1;
+		row = m_cursorRow + 1;
 		bclone = 1;
 	}
 
@@ -132,7 +132,7 @@ void BZDlg::AddTabItem(int row, const t_mat& op)
 	{
 		for(int thecol=0; thecol<NUM_COLS; ++thecol)
 			m_symops->setItem(row, thecol,
-				m_symops->item(m_iCursorRow, thecol)->clone());
+				m_symops->item(m_cursorRow, thecol)->clone());
 	}
 	else
 	{
@@ -317,7 +317,7 @@ void BZDlg::ShowTableContextMenu(const QPoint& pt)
 
 	if(const auto* item = m_symops->itemAt(pt); item)
 	{
-		m_iCursorRow = item->row();
+		m_cursorRow = item->row();
 		ptGlob.setY(ptGlob.y() + m_tabContextMenu->sizeHint().height()/2);
 		m_tabContextMenu->popup(ptGlob);
 	}
@@ -340,7 +340,7 @@ void BZDlg::GetSymOpsFromSG()
 	{
 		// symops of current space group
 		auto sgidx = m_comboSG->itemData(m_comboSG->currentIndex()).toInt();
-		if(sgidx < 0 || std::size_t(sgidx) >= m_SGops.size())
+		if(sgidx < 0 || std::size_t(sgidx) >= m_sg_ops.size())
 		{
 			QMessageBox::critical(this, "Space Group Conversion",
 				"Invalid space group selected.");
@@ -353,7 +353,7 @@ void BZDlg::GetSymOpsFromSG()
 		DelTabItem(-1);
 
 		// add symops
-		for(const auto& op : m_SGops[sgidx])
+		for(const auto& op : m_sg_ops[sgidx])
 		{
 			AddTabItem(-1, op);
 		}

tools/magdyn/magdyn.cpp

@@ -728,11 +728,13 @@ MagDynDlg::MagDynDlg(QWidget* pParent) : QDialog{pParent},
 		grid->addWidget(m_field_dir[2], y++,3,1,1);
 		grid->addWidget(m_align_spins, y++,0,1,2);
 
+		auto sep1 = new QFrame(m_samplepanel); sep1->setFrameStyle(QFrame::HLine);
+		auto sep2 = new QFrame(m_samplepanel); sep2->setFrameStyle(QFrame::HLine);
+		auto sep3 = new QFrame(m_samplepanel); sep3->setFrameStyle(QFrame::HLine);
+
 		grid->addItem(new QSpacerItem(8, 8,
 			QSizePolicy::Minimum, QSizePolicy::Fixed),
 			y++,0, 1,1);
-		auto sep1 = new QFrame(m_samplepanel);
-		sep1->setFrameStyle(QFrame::HLine);
 		grid->addWidget(sep1, y++,0, 1,4);
 		grid->addItem(new QSpacerItem(8, 8,
 			QSizePolicy::Minimum, QSizePolicy::Fixed),
@@ -752,8 +754,6 @@ MagDynDlg::MagDynDlg(QWidget* pParent) : QDialog{pParent},
 		grid->addItem(new QSpacerItem(16, 16,
 			QSizePolicy::Minimum, QSizePolicy::Fixed),
 			y++,0, 1,1);
-		auto sep2 = new QFrame(m_samplepanel);
-		sep2->setFrameStyle(QFrame::HLine);
 		grid->addWidget(sep2, y++,0, 1,4);
 		grid->addItem(new QSpacerItem(16, 16,
 			QSizePolicy::Minimum, QSizePolicy::Fixed),
@@ -768,8 +768,6 @@ MagDynDlg::MagDynDlg(QWidget* pParent) : QDialog{pParent},
 		grid->addItem(new QSpacerItem(16, 16,
 			QSizePolicy::Minimum, QSizePolicy::Fixed),
 			y++,0, 1,1);
-		auto sep3 = new QFrame(m_samplepanel);
-		sep3->setFrameStyle(QFrame::HLine);
 		grid->addWidget(sep3, y++,0, 1,4);
 		grid->addItem(new QSpacerItem(16, 16,
 			QSizePolicy::Minimum, QSizePolicy::Fixed),
@@ -1063,14 +1061,10 @@ MagDynDlg::MagDynDlg(QWidget* pParent) : QDialog{pParent},
 		grid->setSpacing(4);
 		grid->setContentsMargins(6, 6, 6, 6);
 
-		auto sep1 = new QFrame(infopanel);
-		sep1->setFrameStyle(QFrame::HLine);
-		auto sep2 = new QFrame(infopanel);
-		sep2->setFrameStyle(QFrame::HLine);
-		auto sep3 = new QFrame(infopanel);
-		sep3->setFrameStyle(QFrame::HLine);
-		auto sep4 = new QFrame(infopanel);
-		sep4->setFrameStyle(QFrame::HLine);
+		auto sep1 = new QFrame(infopanel); sep1->setFrameStyle(QFrame::HLine);
+		auto sep2 = new QFrame(infopanel); sep2->setFrameStyle(QFrame::HLine);
+		auto sep3 = new QFrame(infopanel); sep3->setFrameStyle(QFrame::HLine);
+		auto sep4 = new QFrame(infopanel); sep4->setFrameStyle(QFrame::HLine);
 
 		std::string strBoost = BOOST_LIB_VERSION;
 		algo::replace_all(strBoost, "_", ".");
@@ -1138,9 +1132,7 @@ MagDynDlg::MagDynDlg(QWidget* pParent) : QDialog{pParent},
 			infopanel), y++,0, 1,1);
 
 		grid->addWidget(sep3, y++,0, 1,1);
-
 		grid->addWidget(labelPaper, y++,0, 1,1);
-
 		grid->addWidget(sep4, y++,0, 1,1);
 
 		for(int i=0; i<4; ++i)

tools/structfact/loadcif.h

@@ -36,12 +36,20 @@
 
 #include <gemmi/cif.hpp>
 #include <gemmi/symmetry.hpp>
+#include <gemmi/version.hpp>
 
 #include "tlibs2/libs/maths.h"
 using namespace tl2_ops;
 
 
-template<class t_real=double>
+template<class t_str = std::string>
+t_str get_gemmi_version()
+{
+	return GEMMI_VERSION;
+}
+
+
+template<class t_real = double>
 struct Lattice
 {
 	t_real a, b, c;