started with magnetic structure factors (not yet correct)

.gitignore

@@ -47,6 +47,7 @@ tmp/**
 !tmp/.dir
 build/**
 tools/structfact/build/**
+tools/magstructfact/build/**
 tools/pol/build/**
 *.pyc
 

tools/magstructfact/CMakeLists.txt

+#
+# @author Tobias Weber
+# @date jan-2019
+# @license GPLv3, see 'LICENSE' file
+#
+
+cmake_minimum_required(VERSION 3.0)
+project(magstructfact)
+
+set(CMAKE_VERBOSE_MAKEFILE TRUE)
+set(BUILD_LIB FALSE)
+
+find_package(Boost REQUIRED)
+find_package(Qt5 REQUIRED COMPONENTS Core Gui Widgets OpenGL)
+
+set(CMAKE_AUTOUIC TRUE)
+set(CMAKE_AUTOMOC TRUE)
+
+set(CMAKE_CXX_STANDARD 17)
+add_definitions(-std=c++17 -fconcepts)
+add_definitions(${Boost_CXX_FLAGS})
+
+include_directories("${PROJECT_SOURCE_DIR}" "${Boost_INCLUDE_DIRS}/.." "../.."
+	"../../ext/gemmi/include" "../../ext/gemmi/third_party")
+
+if(BUILD_LIB)
+	set(CMAKE_POSITION_INDEPENDENT_CODE TRUE)
+
+	add_definitions(-DBUILD_LIB)
+	add_library(magstructfact SHARED
+		magstructfact.cpp magstructfact.h
+		../../libs/_cxx20/glplot.cpp ../../libs/_cxx20/glplot.h)
+else()
+	add_executable(magstructfact
+		magstructfact.cpp magstructfact.h
+		../../libs/_cxx20/glplot.cpp ../../libs/_cxx20/glplot.h)
+endif()
+
+target_link_libraries(magstructfact ${Boost_LIBRARIES})
+qt5_use_modules(magstructfact Core Gui Widgets OpenGL)

tools/magstructfact/magstructfact.h

+/**
+ * magnetic structure factor tool
+ * @author Tobias Weber <tweber@ill.fr>
+ * @date Jan-2019
+ * @license GPLv3, see 'LICENSE' file
+ * @desc The present version was forked on 28-Dec-2018 from the privately developed "misc" project (https://github.com/t-weber/misc).
+ */
+
+#ifndef __MAG_SFACT_H__
+#define __MAG_SFACT_H__
+
+#include <QtWidgets/QDialog>
+#include <QtWidgets/QTableWidget>
+#include <QtWidgets/QPlainTextEdit>
+#include <QtWidgets/QLineEdit>
+#include <QtWidgets/QSpinBox>
+#include <QtWidgets/QMenuBar>
+#include <QtWidgets/QMenu>
+#include <QtWidgets/QLabel>
+#include <QtWidgets/QComboBox>
+#include <QtCore/QSettings>
+
+#include <vector>
+#include <sstream>
+#include <complex>
+
+#include "libs/_cxx20/glplot.h"
+#include "libs/_cxx20/math_algos.h"
+
+#include "../structfact/numerictablewidgetitem.h"
+
+
+using t_real = double;
+using t_cplx = std::complex<t_real>;
+using t_vec = std::vector<t_real>;
+using t_vec_cplx = std::vector<t_cplx>;
+using t_mat = m::mat<t_real, std::vector>;
+using t_mat_cplx = m::mat<t_cplx, std::vector>;
+
+
+struct NuclPos
+{
+	std::string name;
+	t_cplx MAbs;
+	t_real pos[3];
+	t_real ReM[3];
+	t_real ImM[3];
+};
+
+
+class MagStructFactDlg : public QDialog
+{
+public:
+	MagStructFactDlg(QWidget* pParent = nullptr);
+	~MagStructFactDlg() = default;
+
+protected:
+	QSettings *m_sett = nullptr;
+	QMenuBar *m_menu = nullptr;
+
+	QDialog *m_dlgPlot = nullptr;
+	std::shared_ptr<GlPlot> m_plot;
+	std::size_t m_sphere = 0;
+	QLabel *m_labelGlInfos[4] = { nullptr, nullptr, nullptr, nullptr };
+	QLabel *m_status3D = nullptr;
+
+	QWidget *m_nucleipanel = nullptr;
+	QTableWidget *m_nuclei = nullptr;
+	QPlainTextEdit *m_structfacts = nullptr;
+	QPlainTextEdit *m_powderlines = nullptr;
+
+	QLineEdit *m_editA = nullptr;
+	QLineEdit *m_editB = nullptr;
+	QLineEdit *m_editC = nullptr;
+	QLineEdit *m_editAlpha = nullptr;
+	QLineEdit *m_editBeta = nullptr;
+	QLineEdit *m_editGamma = nullptr;
+
+	QComboBox *m_comboSG = nullptr;
+	std::vector<std::vector<t_mat>> m_SGops;
+
+	QSpinBox *m_maxBZ = nullptr;
+
+	QMenu *m_pTabContextMenu = nullptr;			// menu in case a nucleus is selected
+	QMenu *m_pTabContextMenuNoItem = nullptr;	// menu if nothing is selected
+
+	t_mat m_crystA = m::unit<t_mat>(3);
+	t_mat m_crystB = m::unit<t_mat>(3);
+
+protected:
+	void AddTabItem(int row=-1, const std::string& name="n/a", t_real MMag=1.,
+		t_real x=0., t_real y=0., t_real z=0., 
+		t_real ReMx=0., t_real ReMy=0., t_real ReMz=1.,
+		t_real ImMx=0., t_real ImMy=0., t_real ImMz=0., 
+		t_real scale=1., const std::string &col="#ff0000");
+	void DelTabItem(int begin=-2, int end=-2);
+	void MoveTabItemUp();
+	void MoveTabItemDown();
+
+	void Add3DItem(int row=-1);
+	void Set3DStatusMsg(const std::string& msg);
+
+	void TableCurCellChanged(int rowNew, int colNew, int rowOld, int colOld);
+	void TableCellEntered(const QModelIndex& idx);
+	void TableItemChanged(QTableWidgetItem *item);
+	void ShowTableContextMenu(const QPoint& pt);
+
+	void Load();
+	void Save();
+	void ImportCIF();
+	void GenerateFromSG();
+
+	std::vector<NuclPos> GetNuclei() const;
+	void CalcB(bool bFullRecalc=true);
+	void Calc();
+
+	void PlotMouseDown(bool left, bool mid, bool right);
+	void PlotMouseUp(bool left, bool mid, bool right);
+	void PickerIntersection(const t_vec3_gl* pos, std::size_t objIdx, const t_vec3_gl* posSphere);
+	void AfterGLInitialisation();
+
+	virtual void closeEvent(QCloseEvent *evt) override;
+
+private:
+	int m_iCursorRow = -1;
+	bool m_ignoreChanges = 1;
+
+	long m_curPickedObj = -1;
+
+private:
+	std::vector<int> GetSelectedRows(bool sort_reversed = false) const;
+};
+
+
+#endif

tools/structfact/numerictablewidgetitem.h

+/**
+ * numeric table widget item
+ * @author Tobias Weber <tweber@ill.fr>
+ * @date Dec-2018
+ * @license GPLv3, see 'LICENSE' file
+ * @desc The present version was forked on 28-Dec-2018 from the privately developed "misc" project (https://github.com/t-weber/misc).
+ */
+
+#ifndef __NUM_TABWIDGETITEM_H__
+#define __NUM_TABWIDGETITEM_H__
+
+
+#include <QtWidgets/QTableWidget>
+
+#include <sstream>
+#include <string>
+
+
+template<class T = double>
+class NumericTableWidgetItem : public QTableWidgetItem
+{
+public:
+	NumericTableWidgetItem(T&& val)
+		: QTableWidgetItem(std::to_string(std::forward<T>(val)).c_str())
+	{}
+	NumericTableWidgetItem(const T& val)
+		: QTableWidgetItem(std::to_string(val).c_str())
+	{}
+
+	NumericTableWidgetItem(const QString& val) : QTableWidgetItem(val)
+	{}
+
+	virtual bool operator<(const QTableWidgetItem& item) const override
+	{
+		T val1{}, val2{};
+		std::istringstream{text().toStdString()} >> val1;
+		std::istringstream{item.text().toStdString()} >> val2;
+
+		return val1 < val2;
+	}
+
+	virtual QTableWidgetItem* clone() const override
+	{
+		auto item = new NumericTableWidgetItem<T>(this->text());
+		item->setData(Qt::UserRole, this->data(Qt::UserRole));
+		return item;
+	};
+};
+
+
+#endif

tools/structfact/structfact.cpp

@@ -70,7 +70,7 @@ struct PowderLine
 StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
 	m_sett{new QSettings{"tobis_stuff", "structfact"}}
 {
-	setWindowTitle("Structure Factors");
+	setWindowTitle("Nuclear Structure Factors");
 	setSizeGripEnabled(true);
 	setFont(QFontDatabase::systemFont(QFontDatabase::GeneralFont));
 
@@ -272,7 +272,7 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
 		std::string strBoost = BOOST_LIB_VERSION;
 		algo::replace_all(strBoost, "_", ".");
 
-		auto labelTitle = new QLabel("Structure Factor Calculator", infopanel);
+		auto labelTitle = new QLabel("Nuclear Structure Factor Calculator", infopanel);
 		auto fontTitle = labelTitle->font();
 		fontTitle.setBold(true);
 		labelTitle->setFont(fontTitle);

tools/structfact/structfact.h

@@ -27,6 +27,8 @@
 #include "libs/_cxx20/glplot.h"
 #include "libs/_cxx20/math_algos.h"
 
+#include "numerictablewidgetitem.h"
+
 
 using t_real = double;
 using t_cplx = std::complex<t_real>;
@@ -36,39 +38,6 @@ using t_mat = m::mat<t_real, std::vector>;
 using t_mat_cplx = m::mat<t_cplx, std::vector>;
 
 
-
-template<class T = t_real>
-class NumericTableWidgetItem : public QTableWidgetItem
-{
-public:
-	NumericTableWidgetItem(T&& val)
-		: QTableWidgetItem(std::to_string(std::forward<T>(val)).c_str())
-	{}
-	NumericTableWidgetItem(const T& val)
-		: QTableWidgetItem(std::to_string(val).c_str())
-	{}
-
-	NumericTableWidgetItem(const QString& val) : QTableWidgetItem(val)
-	{}
-
-	virtual bool operator<(const QTableWidgetItem& item) const override
-	{
-		T val1{}, val2{};
-		std::istringstream{text().toStdString()} >> val1;
-		std::istringstream{item.text().toStdString()} >> val2;
-
-		return val1 < val2;
-	}
-
-	virtual QTableWidgetItem* clone() const override
-	{
-		auto item = new NumericTableWidgetItem<T>(this->text());
-		item->setData(Qt::UserRole, this->data(Qt::UserRole));
-		return item;
-	};
-};
-
-
 struct NuclPos
 {
 	std::string name;