cleanups

tools/magstructfact/CMakeLists.txt

@@ -59,12 +59,16 @@ if(BUILD_LIB)
 
 	add_definitions(-DBUILD_LIB)
 	add_library(takin_magstructfact SHARED
-		magstructfact.cpp magstructfact.h
+		magstructfact.cpp magstructfact_file.cpp
+		magstructfact_plot.cpp magstructfact_main.cpp
+		magstructfact_nuclei.cpp magstructfact.h
 		../../tlibs2/libs/qt/gl.cpp ../../tlibs2/libs/qt/gl.h
 		../../tlibs2/libs/qt/glplot.cpp ../../tlibs2/libs/qt/glplot.h)
 else()
 	add_executable(takin_magstructfact
-		magstructfact.cpp magstructfact.h
+		magstructfact.cpp magstructfact_file.cpp
+		magstructfact_plot.cpp magstructfact_main.cpp
+		magstructfact_nuclei.cpp magstructfact.h
 		../../tlibs2/libs/qt/gl.cpp ../../tlibs2/libs/qt/gl.h
 		../../tlibs2/libs/qt/glplot.cpp ../../tlibs2/libs/qt/glplot.h)
 endif()

tools/magstructfact/magstructfact.h

@@ -50,6 +50,32 @@
 #include "tlibs2/libs/qt/numerictablewidgetitem.h"
 
 
+// columns of Fourier components table
+enum : int
+{
+	COL_NAME = 0,
+	COL_X, COL_Y, COL_Z,                // position
+	COL_M_MAG,                          // scale factor of FC
+	COL_ReM_X, COL_ReM_Y, COL_ReM_Z,    // fourier components
+	COL_ImM_X, COL_ImM_Y, COL_ImM_Z,
+	COL_RAD,                            // drawing radius
+	COL_COL,                            // colour
+
+	NUM_COLS
+};
+
+
+// columns of propagation vectors table
+enum : int
+{
+	PROP_COL_NAME = 0,
+	PROP_COL_X, PROP_COL_Y, PROP_COL_Z, // propagation direction
+	PROP_COL_CONJ,                      // conjugate fourier component for this propagation ve>
+
+	PROP_NUM_COLS
+};
+
+
 using t_real = double;
 using t_cplx = std::complex<t_real>;
 using t_vec = tl2::vec<t_real, std::vector>;
@@ -64,6 +90,19 @@ using t_vec_gl = tl2::t_vec_gl;
 using t_mat_gl = tl2::t_mat_gl;
 
 
+constexpr t_real g_eps = 1e-6;
+constexpr int g_prec = 6;
+
+
+struct PowderLine
+{
+	t_real Q{};
+	t_real I{};
+	std::size_t num_peaks = 0;
+	std::string peaks;
+};
+
+
 struct NuclPos
 {
 	// physically meaningful data
@@ -85,6 +124,7 @@ public:
 	MagStructFactDlg(QWidget* pParent = nullptr);
 	virtual ~MagStructFactDlg() = default;
 
+
 protected:
 	QSettings *m_sett = nullptr;
 	QMenuBar *m_menu = nullptr;
@@ -130,6 +170,7 @@ protected:
 	t_mat m_crystA = tl2::unit<t_mat>(3);
 	t_mat m_crystB = tl2::unit<t_mat>(3);
 
+
 protected:
 	// general table operations
 	void MoveTabItemUp(QTableWidget *pTab);
@@ -175,6 +216,7 @@ protected:
 
 	virtual void closeEvent(QCloseEvent *evt) override;
 
+
 private:
 	int m_iCursorRow = -1;
 

tools/magstructfact/magstructfact_file.cpp

+/**
+ * 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 my privately developed "misc" project (https://github.com/t-weber/misc).
+ *
+ * ----------------------------------------------------------------------------
+ * mag-core (part of the Takin software suite)
+ * Copyright (C) 2018-2021  Tobias WEBER (Institut Laue-Langevin (ILL),
+ *                          Grenoble, France).
+ * "misc" project
+ * Copyright (C) 2017-2021  Tobias WEBER (privately developed).
+ *
+ * This program is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, version 3 of the License.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.
+ * ----------------------------------------------------------------------------
+ */
+
+#include "magstructfact.h"
+
+#include <QtWidgets/QFileDialog>
+#include <QtWidgets/QMessageBox>
+
+#include <iostream>
+#include <fstream>
+#include <random>
+#include <chrono>
+
+#include <boost/property_tree/ptree.hpp>
+#include <boost/property_tree/xml_parser.hpp>
+#include <boost/algorithm/string.hpp>
+#include <boost/algorithm/string/replace.hpp>
+namespace algo = boost::algorithm;
+namespace pt = boost::property_tree;
+
+#include "../structfact/loadcif.h"
+#include "tlibs2/libs/maths.h"
+#include "tlibs2/libs/phys.h"
+#include "tlibs2/libs/algos.h"
+#include "tlibs2/libs/qt/helper.h"
+
+using namespace tl2_ops;
+
+
+void MagStructFactDlg::Load()
+{
+	m_ignoreCalc = 1;
+
+	try
+	{
+		QString dirLast = m_sett->value("dir", "").toString();
+		QString filename = QFileDialog::getOpenFileName(this, "Load File", dirLast, "XML Files (*.xml *.XML)");
+		if(filename=="" || !QFile::exists(filename))
+			return;
+		m_sett->setValue("dir", QFileInfo(filename).path());
+
+
+		pt::ptree node;
+
+		std::ifstream ifstr{filename.toStdString()};
+		pt::read_xml(ifstr, node);
+
+		// check signature
+		if(auto optInfo = node.get_optional<std::string>("sfact.meta.info");
+			!optInfo || !(*optInfo==std::string{"magsfact_tool"} || *optInfo==std::string{"sfact_tool"}))
+		{
+			QMessageBox::critical(this, "Structure Factors", "Unrecognised file format.");
+			return;
+		}
+		else if(*optInfo == std::string{"sfact_tool"})
+		{
+			QMessageBox::warning(this, "Structure Factors", "File only contains nuclear information. Trying to load.");
+		}
+
+
+		// clear old tables
+		DelTabItem(-1);
+		DelPropItem(-1);
+
+
+		// lattice
+		if(auto opt = node.get_optional<t_real>("sfact.xtal.a"); opt)
+		{
+			std::ostringstream ostr; ostr.precision(g_prec); ostr << *opt;
+			m_editA->setText(ostr.str().c_str());
+		}
+		if(auto opt = node.get_optional<t_real>("sfact.xtal.b"); opt)
+		{
+			std::ostringstream ostr; ostr.precision(g_prec); ostr << *opt;
+			m_editB->setText(ostr.str().c_str());
+		}
+		if(auto opt = node.get_optional<t_real>("sfact.xtal.c"); opt)
+		{
+			std::ostringstream ostr; ostr.precision(g_prec); ostr << *opt;
+			m_editC->setText(ostr.str().c_str());
+		}
+		if(auto opt = node.get_optional<t_real>("sfact.xtal.alpha"); opt)
+		{
+			std::ostringstream ostr; ostr.precision(g_prec); ostr << *opt;
+			m_editAlpha->setText(ostr.str().c_str());
+		}
+		if(auto opt = node.get_optional<t_real>("sfact.xtal.beta"); opt)
+		{
+			std::ostringstream ostr; ostr.precision(g_prec); ostr << *opt;
+			m_editBeta->setText(ostr.str().c_str());
+		}
+		if(auto opt = node.get_optional<t_real>("sfact.xtal.gamma"); opt)
+		{
+			std::ostringstream ostr; ostr.precision(g_prec); ostr << *opt;
+			m_editGamma->setText(ostr.str().c_str());
+		}
+		if(auto opt = node.get_optional<int>("sfact.order"); opt)
+		{
+			m_maxBZ->setValue(*opt);
+		}
+		if(auto opt = node.get_optional<int>("sfact.scorder_x"); opt)
+		{
+			m_maxSC[0]->setValue(*opt);
+		}
+		if(auto opt = node.get_optional<int>("sfact.scorder_y"); opt)
+		{
+			m_maxSC[1]->setValue(*opt);
+		}
+		if(auto opt = node.get_optional<int>("sfact.scorder_z"); opt)
+		{
+			m_maxSC[2]->setValue(*opt);
+		}
+		if(auto opt = node.get_optional<int>("sfact.removezeroes"); opt)
+		{
+			m_RemoveZeroes->setChecked(*opt != 0);
+		}
+		if(auto opt = node.get_optional<int>("sfact.sg_idx"); opt)
+		{
+			m_comboSG->setCurrentIndex(*opt);
+		}
+
+
+		// fourier components
+		if(auto nuclei = node.get_child_optional("sfact.nuclei"); nuclei)
+		{
+			for(const auto &nucl : *nuclei)
+			{
+				auto optName = nucl.second.get<std::string>("name", "n/a");
+				auto optMMag = nucl.second.get<t_real>("M_mag", 1.);
+				auto optX = nucl.second.get<t_real>("x", 0.);
+				auto optY = nucl.second.get<t_real>("y", 0.);
+				auto optZ = nucl.second.get<t_real>("z", 0.);
+				auto optReMX = nucl.second.get<t_real>("ReMx", 0.);
+				auto optReMY = nucl.second.get<t_real>("ReMy", 0.);
+				auto optReMZ = nucl.second.get<t_real>("ReMz", 0.);
+				auto optImMX = nucl.second.get<t_real>("ImMx", 0.);
+				auto optImMY = nucl.second.get<t_real>("ImMy", 0.);
+				auto optImMZ = nucl.second.get<t_real>("ImMz", 0.);
+				auto optRad = nucl.second.get<t_real>("rad", 1.);
+				auto optCol = nucl.second.get<std::string>("col", "#ff0000");
+
+				AddTabItem(-1, optName, optMMag, optX,  optY, optZ,
+					optReMX, optReMY, optReMZ, optImMX, optImMY, optImMZ,
+					optRad, optCol);
+			}
+		}
+
+
+		// propagation vectors
+		if(auto propvecs = node.get_child_optional("sfact.propvecs"); propvecs)
+		{
+			for(const auto &propvec : *propvecs)
+			{
+				auto optName = propvec.second.get<std::string>("name", "n/a");
+				auto optX = propvec.second.get<t_real>("x", 0.);
+				auto optY = propvec.second.get<t_real>("y", 0.);
+				auto optZ = propvec.second.get<t_real>("z", 0.);
+				auto optConj = propvec.second.get<int>("conjFC", 0);
+
+				AddPropItem(-1, optName, optX,  optY, optZ, optConj!=0);
+			}
+		}
+	}
+	catch(const std::exception& ex)
+	{
+		QMessageBox::critical(this, "Structure Factors", ex.what());
+	}
+
+
+	m_ignoreCalc = 0;
+	CalcB(false);
+	Calc();
+}
+
+
+void MagStructFactDlg::Save()
+{
+	QString dirLast = m_sett->value("dir", "").toString();
+	QString filename = QFileDialog::getSaveFileName(this, "Save File", dirLast, "XML Files (*.xml *.XML)");
+	if(filename=="")
+		return;
+	m_sett->setValue("dir", QFileInfo(filename).path());
+
+
+	pt::ptree node;
+	node.put<std::string>("sfact.meta.info", "magsfact_tool");
+	node.put<std::string>("sfact.meta.date", tl2::epoch_to_str<t_real>(tl2::epoch<t_real>()));
+
+
+	// lattice
+	t_real a,b,c, alpha,beta,gamma;
+	std::istringstream{m_editA->text().toStdString()} >> a;
+	std::istringstream{m_editB->text().toStdString()} >> b;
+	std::istringstream{m_editC->text().toStdString()} >> c;
+	std::istringstream{m_editAlpha->text().toStdString()} >> alpha;
+	std::istringstream{m_editBeta->text().toStdString()} >> beta;
+	std::istringstream{m_editGamma->text().toStdString()} >> gamma;
+
+	node.put<t_real>("sfact.xtal.a", a);
+	node.put<t_real>("sfact.xtal.b", b);
+	node.put<t_real>("sfact.xtal.c", c);
+	node.put<t_real>("sfact.xtal.alpha", alpha);
+	node.put<t_real>("sfact.xtal.beta", beta);
+	node.put<t_real>("sfact.xtal.gamma", gamma);
+	node.put<int>("sfact.order", m_maxBZ->value());
+	node.put<int>("sfact.scorder_x", m_maxSC[0]->value());
+	node.put<int>("sfact.scorder_y", m_maxSC[1]->value());
+	node.put<int>("sfact.scorder_z", m_maxSC[2]->value());
+	node.put<int>("sfact.removezeroes", m_RemoveZeroes->isChecked());
+	node.put<int>("sfact.sg_idx", m_comboSG->currentIndex());
+
+
+	// fourier component list
+	for(int row=0; row<m_nuclei->rowCount(); ++row)
+	{
+		t_real MMag{}, x{},y{},z{}, ReMx{}, ReMy{}, ReMz{}, ImMx{}, ImMy{}, ImMz{}, scale{};
+		std::istringstream{m_nuclei->item(row, COL_M_MAG)->text().toStdString()} >> MMag;
+		std::istringstream{m_nuclei->item(row, COL_X)->text().toStdString()} >> x;
+		std::istringstream{m_nuclei->item(row, COL_Y)->text().toStdString()} >> y;
+		std::istringstream{m_nuclei->item(row, COL_Z)->text().toStdString()} >> z;
+		std::istringstream{m_nuclei->item(row, COL_ReM_X)->text().toStdString()} >> ReMx;
+		std::istringstream{m_nuclei->item(row, COL_ReM_Y)->text().toStdString()} >> ReMy;
+		std::istringstream{m_nuclei->item(row, COL_ReM_Z)->text().toStdString()} >> ReMz;
+		std::istringstream{m_nuclei->item(row, COL_ImM_X)->text().toStdString()} >> ImMx;
+		std::istringstream{m_nuclei->item(row, COL_ImM_Y)->text().toStdString()} >> ImMy;
+		std::istringstream{m_nuclei->item(row, COL_ImM_Z)->text().toStdString()} >> ImMz;
+		std::istringstream{m_nuclei->item(row, COL_RAD)->text().toStdString()} >> scale;
+
+		pt::ptree itemNode;
+		itemNode.put<std::string>("name", m_nuclei->item(row, COL_NAME)->text().toStdString());
+		itemNode.put<t_real>("M_mag", MMag);
+		itemNode.put<t_real>("x", x);
+		itemNode.put<t_real>("y", y);
+		itemNode.put<t_real>("z", z);
+		itemNode.put<t_real>("ReMx", ReMx);
+		itemNode.put<t_real>("ReMy", ReMy);
+		itemNode.put<t_real>("ReMz", ReMz);
+		itemNode.put<t_real>("ImMx", ImMx);
+		itemNode.put<t_real>("ImMy", ImMy);
+		itemNode.put<t_real>("ImMz", ImMz);
+		itemNode.put<t_real>("rad", scale);
+		itemNode.put<std::string>("col", m_nuclei->item(row, COL_COL)->text().toStdString());
+
+		node.add_child("sfact.nuclei.nucleus", itemNode);
+	}
+
+
+	// propagation vectors list
+	for(int row=0; row<m_propvecs->rowCount(); ++row)
+	{
+		t_real x{},y{},z{};
+		int iConj{0};
+		std::istringstream{m_propvecs->item(row, PROP_COL_X)->text().toStdString()} >> x;
+		std::istringstream{m_propvecs->item(row, PROP_COL_Y)->text().toStdString()} >> y;
+		std::istringstream{m_propvecs->item(row, PROP_COL_Z)->text().toStdString()} >> z;
+		std::istringstream{m_propvecs->item(row, PROP_COL_CONJ)->text().toStdString()} >> iConj;
+
+		pt::ptree itemNode;
+		itemNode.put<std::string>("name", m_propvecs->item(row, PROP_COL_NAME)->text().toStdString());
+		itemNode.put<t_real>("x", x);
+		itemNode.put<t_real>("y", y);
+		itemNode.put<t_real>("z", z);
+		itemNode.put<int>("conjFC", iConj);
+
+		node.add_child("sfact.propvecs.vec", itemNode);
+	}
+
+
+	std::ofstream ofstr{filename.toStdString()};
+	if(!ofstr)
+	{
+		QMessageBox::critical(this, "Structure Factors", "Cannot open file for writing.");
+		return;
+	}
+	ofstr.precision(g_prec);
+	pt::write_xml(ofstr, node, pt::xml_writer_make_settings('\t', 1, std::string{"utf-8"}));
+}
+
+
+/**
+ * load an mCIF
+ */
+void MagStructFactDlg::ImportCIF()
+{/*
+	QString dirLast = m_sett->value("dir_cif", "").toString();
+	QString filename = QFileDialog::getOpenFileName(this, "Import CIF", dirLast, "CIF Files (*.cif *.CIF)");
+	if(filename=="" || !QFile::exists(filename))
+		return;
+	m_sett->setValue("dir_cif", QFileInfo(filename).path());
+
+	auto [errstr, atoms, generatedatoms, atomnames, lattice, symops] =
+		load_cif<t_vec, t_mat>(filename.toStdString(), g_eps);
+	if(errstr)
+	{
+		QMessageBox::critical(this, "Structure Factors", errstr);
+		return;
+	}
+
+
+	// clear old nuclei
+	DelTabItem(-1);
+	DelPropItem(-1);
+
+	// lattice
+	{
+		std::ostringstream ostr; ostr.precision(g_prec); ostr << lattice.a;
+		m_editA->setText(ostr.str().c_str());
+	}
+	{
+		std::ostringstream ostr; ostr.precision(g_prec); ostr << lattice.b;
+		m_editB->setText(ostr.str().c_str());
+	}
+	{
+		std::ostringstream ostr; ostr.precision(g_prec); ostr << lattice.c;
+		m_editC->setText(ostr.str().c_str());
+	}
+	{
+		std::ostringstream ostr; ostr.precision(g_prec); ostr << lattice.alpha;
+		m_editAlpha->setText(ostr.str().c_str());
+	}
+	{
+		std::ostringstream ostr; ostr.precision(g_prec); ostr << lattice.beta;
+		m_editBeta->setText(ostr.str().c_str());
+	}
+	{
+		std::ostringstream ostr; ostr.precision(g_prec); ostr << lattice.gamma;
+		m_editGamma->setText(ostr.str().c_str());
+	}
+	CalcB(false);
+
+
+	// atoms
+	std::mt19937 gen{tl2::epoch<unsigned int>()};
+	for(std::size_t atomnum=0; atomnum<atoms.size(); ++atomnum)
+	{
+		// random colour
+		std::ostringstream ostrcol;
+		std::uniform_int_distribution<int> dist{0, 255};
+		ostrcol << "#" << std::hex << std::setw(2) << std::setfill('0') << dist(gen)
+			<< std::setw(2) << std::setfill('0') << dist(gen)
+			<< std::setw(2) << std::setfill('0') << dist(gen);
+
+		for(std::size_t symnr=0; symnr<generatedatoms[atomnum].size(); ++symnr)
+		{
+			AddTabItem(-1, atomnames[atomnum], 0, 0,
+				generatedatoms[atomnum][symnr][0],  generatedatoms[atomnum][symnr][1], generatedatoms[atomnum][symnr][2],
+				1, ostrcol.str());
+		}
+	}*/
+}

tools/magstructfact/magstructfact_main.cpp

+/**
+ * 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 my privately developed "misc" project (https://github.com/t-weber/misc).
+ *
+ * ----------------------------------------------------------------------------
+ * mag-core (part of the Takin software suite)
+ * Copyright (C) 2018-2021  Tobias WEBER (Institut Laue-Langevin (ILL),
+ *                          Grenoble, France).
+ * "misc" project
+ * Copyright (C) 2017-2021  Tobias WEBER (privately developed).
+ *
+ * This program is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, version 3 of the License.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.
+ * ----------------------------------------------------------------------------
+ */
+
+#include "magstructfact.h"
+
+#include <QtCore/QDir>
+#include <QtWidgets/QApplication>
+
+#include <iostream>
+
+#include "tlibs2/libs/qt/helper.h"
+
+using namespace tl2_ops;
+
+
+#ifndef BUILD_LIB	// build application
+
+
+int main(int argc, char** argv)
+{
+	tl2::set_gl_format(1, _GL_MAJ_VER, _GL_MIN_VER, 8);
+	tl2::set_locales();
+
+	QApplication::addLibraryPath(QString(".") + QDir::separator() + "qtplugins");
+	auto app = std::make_unique<QApplication>(argc, argv);
+	auto dlg = std::make_unique<MagStructFactDlg>(nullptr);
+	dlg->show();
+
+	return app->exec();
+}
+
+
+#else	// build library
+
+
+#include <boost/dll/alias.hpp>
+
+
+/**
+ * initialise plugin
+ */
+bool init()
+{
+	tl2::set_gl_format(1, _GL_MAJ_VER, _GL_MIN_VER, 8);
+	tl2::set_locales();
+
+	return true;
+}
+
+
+/**
+ * plugin descriptor
+ * type; title; description
+ */
+const char* descr()
+{
+	return "dlg;Magnetic Structure Factors;Calculates magnetic structure factors.";
+}
+
+
+/**
+ * create the plugin main dialog
+ */
+//std::shared_ptr<QDialog> create(QWidget *pParent)
+QDialog* create(QWidget *pParent)
+{
+	//std::cout << "In " << __FUNCTION__ << std::endl;
+	//return std::make_shared<MagStructFactDlg>(pParent);
+	return new MagStructFactDlg(pParent);
+}
+
+
+/**
+ * destroy the plugin main dialog
+ */
+void destroy(QDialog* dlg)
+{
+	//std::cout << "In " << __FUNCTION__ << std::endl;
+	if(dlg) delete dlg;
+}
+
+
+BOOST_DLL_ALIAS(init, tl_init);
+BOOST_DLL_ALIAS(descr, tl_descr);
+BOOST_DLL_ALIAS(create, tl_create);
+BOOST_DLL_ALIAS(destroy, tl_destroy);
+
+
+#endif

tools/magstructfact/magstructfact_plot.cpp

+/**
+ * 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 my privately developed "misc" project (https://github.com/t-weber/misc).
+ *
+ * ----------------------------------------------------------------------------