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Commit 644b8730 authored by Tobias WEBER's avatar Tobias WEBER
Browse files

added taz file exporting

parent 68385eb2
Hide whitespace changes
Inline Side-by-side
tools/in20/mainwnd.cpp
View file @ 644b8730
......@@ -88,7 +88,7 @@ MainWnd::MainWnd(QSettings* pSettings)
if(m_plugin_dlgs.size())
m_pMenu->addMenu(m_pmenuPluginTools);
m_pMenu->addMenu(menuHelp);
m_pMenu->setNativeMenuBar(false);
m_pMenu->setNativeMenuBar(m_pSettings ? m_pSettings->value("mainwnd/native_gui", false).toBool() : false);
this->setMenuBar(m_pMenu);
// ------------------------------------------------------------------------
......
tools/structfact/structfact.cpp
View file @ 644b8730
......@@ -74,7 +74,7 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
setSizeGripEnabled(true);
setFont(QFontDatabase::systemFont(QFontDatabase::GeneralFont));
auto tabs = new QTabWidget(this);
{
m_nucleipanel = new QWidget(this);
......@@ -113,10 +113,6 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
QToolButton *pTabBtnDel = new QToolButton(m_nucleipanel);
QToolButton *pTabBtnUp = new QToolButton(m_nucleipanel);
QToolButton *pTabBtnDown = new QToolButton(m_nucleipanel);
QToolButton *pTabBtnLoad = new QToolButton(m_nucleipanel);
QToolButton *pTabBtnSave = new QToolButton(m_nucleipanel);
QToolButton *pTabBtnImportCIF = new QToolButton(m_nucleipanel);
QToolButton *pTabBtn3DView = new QToolButton(m_nucleipanel);
QToolButton *pTabBtnSG = new QToolButton(m_nucleipanel);
m_nuclei->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Expanding});
......@@ -124,23 +120,14 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
pTabBtnDel->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnUp->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnDown->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnLoad->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnSave->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnImportCIF->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtn3DView->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnSG->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Fixed});
pTabBtnAdd->setText("Add Nucleus");
pTabBtnDel->setText("Delete Nuclei");
pTabBtnUp->setText("Move Nuclei Up");
pTabBtnDown->setText("Move Nuclei Down");
pTabBtnLoad->setText("Load...");
pTabBtnSave->setText("Save...");
pTabBtnImportCIF->setText("Import CIF...");
pTabBtn3DView->setText("3D View...");
pTabBtnSG->setText("Generate");
m_editA = new QLineEdit("5", m_nucleipanel);
m_editB = new QLineEdit("5", m_nucleipanel);
m_editC = new QLineEdit("5", m_nucleipanel);
......@@ -169,10 +156,6 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
pTabGrid->addWidget(pTabBtnDel, y,1,1,1);
pTabGrid->addWidget(pTabBtnUp, y,2,1,1);
pTabGrid->addWidget(pTabBtnDown, y,3,1,1);
pTabGrid->addWidget(pTabBtnLoad, ++y,0,1,1);
pTabGrid->addWidget(pTabBtnSave, y,1,1,1);
pTabGrid->addWidget(pTabBtnImportCIF, y,2,1,1);
pTabGrid->addWidget(pTabBtn3DView, y,3,1,1);
pTabGrid->addWidget(new QLabel("Space Groups:"), ++y,0,1,1);
pTabGrid->addWidget(m_comboSG, y,1,1,2);
......@@ -215,67 +198,7 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
connect(pTabBtnDel, &QToolButton::clicked, this, [this]() { StructFactDlg::DelTabItem(); });
connect(pTabBtnUp, &QToolButton::clicked, this, &StructFactDlg::MoveTabItemUp);
connect(pTabBtnDown, &QToolButton::clicked, this, &StructFactDlg::MoveTabItemDown);
connect(pTabBtnLoad, &QToolButton::clicked, this, &StructFactDlg::Load);
connect(pTabBtnSave, &QToolButton::clicked, this, &StructFactDlg::Save);
connect(pTabBtnImportCIF, &QToolButton::clicked, this, &StructFactDlg::ImportCIF);
connect(pTabBtnSG, &QToolButton::clicked, this, &StructFactDlg::GenerateFromSG);
connect(pTabBtn3DView, &QToolButton::clicked, this, [this]()
{
// plot widget
if(!m_dlgPlot)
{
m_dlgPlot = new QDialog(this);
m_dlgPlot->setWindowTitle("Unit Cell - 3D View");
m_plot = std::make_shared<GlPlot>(this);
m_plot->GetImpl()->SetLight(0, m::create<t_vec3_gl>({ 5, 5, 5 }));
m_plot->GetImpl()->SetLight(1, m::create<t_vec3_gl>({ -5, -5, -5 }));
m_plot->GetImpl()->SetCoordMax(1.);
m_plot->GetImpl()->SetCamBase(m::create<t_mat_gl>({1,0,0,0, 0,0,1,0, 0,-1,0,-1.5, 0,0,0,1}),
m::create<t_vec_gl>({1,0,0,0}), m::create<t_vec_gl>({0,0,1,0}));
auto labCoordSys = new QLabel("Coordinate System:", /*m_dlgPlot*/ this);
auto comboCoordSys = new QComboBox(/*m_dlgPlot*/ this);
m_status3D = new QLabel(/*m_dlgPlot*/ this);
comboCoordSys->addItem("Fractional Units (rlu)");
comboCoordSys->addItem("Lab Units (A)");
m_plot->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Expanding});
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(m_status3D, 2,0,1,2);
connect(m_plot.get(), &GlPlot::AfterGLInitialisation, this, &StructFactDlg::AfterGLInitialisation);
connect(m_plot->GetImpl(), &GlPlot_impl::PickerIntersection, this, &StructFactDlg::PickerIntersection);
connect(m_plot.get(), &GlPlot::MouseDown, this, &StructFactDlg::PlotMouseDown);
connect(m_plot.get(), &GlPlot::MouseUp, this, &StructFactDlg::PlotMouseUp);
connect(comboCoordSys, static_cast<void (QComboBox::*)(int)>(&QComboBox::currentIndexChanged), this, [this](int val)
{
if(this->m_plot)
this->m_plot->GetImpl()->SetCoordSys(val);
});
if(m_sett && m_sett->contains("geo_3dview"))
m_dlgPlot->restoreGeometry(m_sett->value("geo_3dview").toByteArray());
else
m_dlgPlot->resize(500,500);
}
m_dlgPlot->show();
m_dlgPlot->raise();
m_dlgPlot->focusWidget();
});
connect(m_nuclei, &QTableWidget::currentCellChanged, this, &StructFactDlg::TableCurCellChanged);
connect(m_nuclei, &QTableWidget::entered, this, &StructFactDlg::TableCellEntered);
......@@ -389,6 +312,99 @@ StructFactDlg::StructFactDlg(QWidget* pParent) : QDialog{pParent},
pmainGrid->addWidget(tabs, 0,0, 1,1);
// menu bar
{
m_menu = new QMenuBar(this);
m_menu->setNativeMenuBar(m_sett ? m_sett->value("native_gui", false).toBool() : false);
auto menuFile = new QMenu("File", m_menu);
auto menuView = new QMenu("View", m_menu);
auto acLoad = new QAction("Load...", menuFile);
auto acSave = new QAction("Save...", menuFile);
auto acImportCIF = new QAction("Import CIF...", menuFile);
auto acExportTAZ = new QAction("Export TAZ...", menuFile);
auto acExit = new QAction("Exit", menuFile);
auto ac3DView = new QAction("3D View...", menuFile);
menuFile->addAction(acLoad);
menuFile->addAction(acSave);
menuFile->addSeparator();
menuFile->addAction(acImportCIF);
menuFile->addAction(acExportTAZ);
menuFile->addSeparator();
menuFile->addAction(acExit);
menuView->addAction(ac3DView);
connect(acLoad, &QAction::triggered, this, &StructFactDlg::Load);
connect(acSave, &QAction::triggered, this, &StructFactDlg::Save);
connect(acImportCIF, &QAction::triggered, this, &StructFactDlg::ImportCIF);
connect(acExportTAZ, &QAction::triggered, this, &StructFactDlg::ExportTAZ);
connect(acExit, &QAction::triggered, this, &QDialog::close);
connect(ac3DView, &QAction::triggered, this, [this]()
{
// plot widget
if(!m_dlgPlot)
{
m_dlgPlot = new QDialog(this);
m_dlgPlot->setWindowTitle("Unit Cell - 3D View");
m_plot = std::make_shared<GlPlot>(this);
m_plot->GetImpl()->SetLight(0, m::create<t_vec3_gl>({ 5, 5, 5 }));
m_plot->GetImpl()->SetLight(1, m::create<t_vec3_gl>({ -5, -5, -5 }));
m_plot->GetImpl()->SetCoordMax(1.);
m_plot->GetImpl()->SetCamBase(m::create<t_mat_gl>({1,0,0,0, 0,0,1,0, 0,-1,0,-1.5, 0,0,0,1}),
m::create<t_vec_gl>({1,0,0,0}), m::create<t_vec_gl>({0,0,1,0}));
auto labCoordSys = new QLabel("Coordinate System:", /*m_dlgPlot*/ this);
auto comboCoordSys = new QComboBox(/*m_dlgPlot*/ this);
m_status3D = new QLabel(/*m_dlgPlot*/ this);
comboCoordSys->addItem("Fractional Units (rlu)");
comboCoordSys->addItem("Lab Units (A)");
m_plot->setSizePolicy(QSizePolicy{QSizePolicy::Expanding, QSizePolicy::Expanding});
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(m_status3D, 2,0,1,2);
connect(m_plot.get(), &GlPlot::AfterGLInitialisation, this, &StructFactDlg::AfterGLInitialisation);
connect(m_plot->GetImpl(), &GlPlot_impl::PickerIntersection, this, &StructFactDlg::PickerIntersection);
connect(m_plot.get(), &GlPlot::MouseDown, this, &StructFactDlg::PlotMouseDown);
connect(m_plot.get(), &GlPlot::MouseUp, this, &StructFactDlg::PlotMouseUp);
connect(comboCoordSys, static_cast<void (QComboBox::*)(int)>(&QComboBox::currentIndexChanged), this, [this](int val)
{
if(this->m_plot)
this->m_plot->GetImpl()->SetCoordSys(val);
});
if(m_sett && m_sett->contains("geo_3dview"))
m_dlgPlot->restoreGeometry(m_sett->value("geo_3dview").toByteArray());
else
m_dlgPlot->resize(500,500);
}
m_dlgPlot->show();
m_dlgPlot->raise();
m_dlgPlot->focusWidget();
});
m_menu->addMenu(menuFile);
m_menu->addMenu(menuView);
pmainGrid->setMenuBar(m_menu);
}
// restory window size and position
if(m_sett && m_sett->contains("geo"))
restoreGeometry(m_sett->value("geo").toByteArray());
......@@ -872,17 +888,80 @@ void StructFactDlg::Save()
}
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"}));
}
/**
* save a TAZ file
*/
void StructFactDlg::ExportTAZ()
{
QString dirLast = m_sett->value("dir_taz", "").toString();
QString filename = QFileDialog::getSaveFileName(this, "Export TAZ", dirLast, "TAZ Files (*.taz *.TAZ)");
if(filename=="" || !QFile::exists(filename))
return;
m_sett->setValue("dir_taz", QFileInfo(filename).path());
std::ofstream ofstr{filename.toStdString()};
if(!ofstr)
{
QMessageBox::critical(this, "Structure Factors", "Cannot open file for writing.");
return;
}
ofstr.precision(g_prec);
ofstr << "<taz>\n";
ofstr << "\t<meta><info>Exported from IN20Tools/Structfact.</info></meta>\n";
// sample infos
ofstr << "\t<sample>\n";
ofstr << "\t\t<a>" << m_editA->text().toStdString() << "</a>\n";
ofstr << "\t\t<b>" << m_editB->text().toStdString() << "</b>\n";
ofstr << "\t\t<c>" << m_editC->text().toStdString() << "</c>\n";
ofstr << "\t\t<alpha>" << m_editAlpha->text().toStdString() << "</alpha>\n";
ofstr << "\t\t<beta>" << m_editBeta->text().toStdString() << "</beta>\n";
ofstr << "\t\t<gamma>" << m_editGamma->text().toStdString() << "</gamma>\n";
// P1 only has the identity trafo, so we can directly output all raw nucleus positions
ofstr << "\t\t<spacegroup>P1</spacegroup>\n";
// nucleus list
ofstr << "\t\t<atoms>\n";
ofstr << "\t\t\t<num>" << m_nuclei->rowCount() << "</num>\n";
for(int row=0; row<m_nuclei->rowCount(); ++row)
{
ofstr << "\t\t\t<" << row << ">\n";
ofstr << "\t\t\t\t<name>" << m_nuclei->item(row, COL_NAME)->text().toStdString() << "</name>\n";
ofstr << "\t\t\t\t<x>" << m_nuclei->item(row, COL_X)->text().toStdString() << "</x>\n";
ofstr << "\t\t\t\t<y>" << m_nuclei->item(row, COL_Y)->text().toStdString() << "</y>\n";
ofstr << "\t\t\t\t<z>" << m_nuclei->item(row, COL_Z)->text().toStdString() << "</z>\n";
ofstr << "\t\t\t</" << row << ">\n";
}
ofstr << "\t\t</atoms>\n";
ofstr << "\t</sample>\n";
ofstr << "</taz>\n";
}
/**
* load a CIF
*/
void StructFactDlg::ImportCIF()
{
QString dirLast = m_sett->value("dir", "").toString();
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", QFileInfo(filename).path());
m_sett->setValue("dir_cif", QFileInfo(filename).path());
auto [errstr, atoms, generatedatoms, atomnames, lattice] = load_cif<t_vec, t_mat>(filename.toStdString(), g_eps);
if(errstr)
......
tools/structfact/structfact.h
View file @ 644b8730
......@@ -14,6 +14,7 @@
#include <QtWidgets/QPlainTextEdit>
#include <QtWidgets/QLineEdit>
#include <QtWidgets/QSpinBox>
#include <QtWidgets/QMenuBar>
#include <QtWidgets/QMenu>
#include <QtWidgets/QLabel>
#include <QtWidgets/QComboBox>
......@@ -84,6 +85,7 @@ public:
protected:
QSettings *m_sett = nullptr;
QMenuBar *m_menu = nullptr;
QDialog *m_dlgPlot = nullptr;
std::shared_ptr<GlPlot> m_plot;
......@@ -132,6 +134,7 @@ protected:
void Load();
void Save();
void ImportCIF();
void ExportTAZ();
void GenerateFromSG();
std::vector<NuclPos> GetNuclei() const;
......
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