First version for DOS plotting

Master.pro

@@ -6,4 +6,5 @@ SUBDIRS = \
   qAgate.pro \
   qConducti.pro \
   qDispersion.pro \
-  qTdep.pro
+  qTdep.pro \
+  qDOS.pro

qDOS.pro

@@ -0,0 +1,76 @@
+#-------------------------------------------------
+#
+# Project created by QtCreator 2019-09-20T10:30:07
+#
+#-------------------------------------------------
+
+QT       += core gui
+
+greaterThan(QT_MAJOR_VERSION, 4): QT += widgets printsupport
+
+TARGET = qDOS
+TEMPLATE = app
+CONFIG += c++11
+isEmpty(PREFIX) {
+ PREFIX = /usr/
+}
+isEmpty(PREFIX_AGATE) {
+ PREFIX_AGATE = /usr/
+}
+target.path = $$PREFIX/bin
+INSTALLS += target
+
+# The following define makes your compiler emit warnings if you use
+# any feature of Qt which has been marked as deprecated (the exact warnings
+# depend on your compiler). Please consult the documentation of the
+# deprecated API in order to know how to port your code away from it.
+DEFINES += QT_DEPRECATED_WARNINGS
+DEFINES += HAVE_CONFIG_H
+
+# You can also make your code fail to compile if you use deprecated APIs.
+# In order to do so, uncomment the following line.
+# You can also select to disable deprecated APIs only up to a certain version of Qt.
+#DEFINES += QT_DISABLE_DEPRECATED_BEFORE=0x060000    # disables all the APIs deprecated before Qt 6.0.0
+
+
+SOURCES += \
+        qdos/main_qdos.cpp \
+        qdos/qdos.cpp \
+    tools/energyunitcombo.cpp \
+    tools/qcustomplot.cpp \
+    tools/qplot.cpp \
+    tools/unitcombo.cpp \
+    qdos/adddos.cpp
+
+HEADERS += \
+        qdos/qdos.h \
+    tools/energyunitcombo.h \
+    tools/qcustomplot.h \
+    tools/qplot.h \
+    tools/unitcombo.h \
+    qdos/adddos.h
+
+FORMS += \
+        qdos/qdos.ui \
+    qdos/adddos.ui
+
+INCLUDEPATH += $$PREFIX_AGATE/include/agate
+
+RESOURCES += \
+    qdos/qdos.qrc
+
+unix|win32: LIBS += -L$$PREFIX_AGATE/lib/ -lagate
+
+DISTFILES += \
+    qdos/qdos.svg \
+    qdos/qdos.desktop
+
+logo.files = qdos/qdos.svg
+logo.path = /usr/share/qAgate/images/
+
+desktop.files= qdos/qdos.desktop
+desktop.path = /usr/share/applications/
+
+ICON = qdos/qdos.svg
+
+unix:INSTALLS += logo desktop

qdos/adddos.cpp

@@ -0,0 +1,176 @@
+#include "adddos.h"
+#include "ui_adddos.h"
+#include <QColorDialog>
+
+AddDos::AddDos(QWidget *parent) :
+  QDialog(parent),
+  ui(new Ui::AddDos),
+  _db(nullptr),
+  _hasColor(false)
+{
+  ui->setupUi(this);
+}
+
+AddDos::~AddDos()
+{
+  delete ui;
+}
+
+void AddDos::on_atom_currentIndexChanged(int index)
+{
+  (void) index;
+  unsigned atom = static_cast<int>(ui->atom->currentData(Qt::UserRole).toInt());
+  ElectronDos dos = _db->atom(atom);
+  ui->colorLabel->setEnabled(true);
+  ui->color->setEnabled(true);
+  ui->labelLabel->setEnabled(true);
+  ui->label->setEnabled(true);
+  if (atom == 0)
+  {
+    ui->magnetic->setDisabled(true);
+    ui->magneticLabel->setDisabled(true);
+    ui->magnetic->setVisible(false);
+    ui->magneticLabel->setVisible(false);
+    if (dos.prtdos() == 5)
+    {
+      ui->projection->clear();
+      ui->projection->addItem("Up-Up","uu");
+      ui->projection->addItem("Down-Down","dd");
+      ui->projection->addItem("Up-Down","ud");
+      ui->projection->addItem("Down-Up","du");
+      ui->projection->addItem("X","x");
+      ui->projection->addItem("Y","y");
+      ui->projection->addItem("Z","z");
+      ui->projectionLabel->setText(tr("Projection"));
+      ui->projection->setEnabled(true);
+      ui->projectionLabel->setEnabled(true);
+    }
+    else
+    {
+      ui->projection->clear();
+      ui->projection->setDisabled(true);
+      ui->projectionLabel->setDisabled(true);
+      ui->colorLabel->setDisabled(true);
+      ui->color->setDisabled(true);
+      ui->labelLabel->setDisabled(true);
+      ui->label->setDisabled(true);
+    }
+  }
+  else
+  {
+    if (dos.isProjected())
+    {
+      ui->projection->setEnabled(true);
+      ui->projectionLabel->setEnabled(true);
+      ui->projectionLabel->setText(tr("Angular moment"));
+      ui->projection->clear();
+      ui->projection->addItem("s","s");
+      ui->projection->addItem("p","p");
+      ui->projection->addItem("d","d");
+      ui->projection->addItem("f","f");
+      ui->projection->addItem("g","g");
+      if (dos.isMResolved())
+      {
+        //ui->magnetic->setEnabled(true);
+        ui->magneticLabel->setEnabled(true);
+        ui->magnetic->setVisible(true);
+        ui->magneticLabel->setVisible(true);
+        this->on_projection_currentIndexChanged(ui->projection->currentText());
+      }
+      else
+      {
+        ui->magnetic->setDisabled(true);
+        ui->magneticLabel->setDisabled(true);
+        ui->magnetic->setVisible(false);
+        ui->magneticLabel->setVisible(false);
+      }
+    }
+  }
+}
+
+void AddDos::setDb(DosDB *db)
+{
+  if (db==nullptr) this->close();
+  _db = db;
+  auto list = db->list();
+  std::sort(list.begin(),list.end());
+  for (auto l : list)
+    if (l!=0||_db->atom(l).prtdos()==5) ui->atom->addItem(l==0?tr("Total"):tr("Atom %0").arg(l),l);
+  ui->atom->setCurrentIndex(0);
+}
+
+void AddDos::on_projection_currentIndexChanged(const QString &arg1)
+{
+  if (arg1.size() == 1)  // angular projection
+  {
+    int l = static_cast<int>(ui->projection->currentIndex());
+    ui->magnetic->clear();
+    for ( int m = -l; m <= l; ++m)
+    {
+      ui->magnetic->addItem(QString::number(m),m);
+    }
+  }
+}
+
+void AddDos::on_color_clicked()
+{
+  QColor newColor = QColorDialog::getColor(Qt::black,this,tr("Pick a color"),QColorDialog::DontUseNativeDialog);
+  if (!newColor.isValid()) return;
+  QPalette pal = ui->color->palette();
+  pal.setColor(QPalette::Button,newColor);
+  ui->color->setPalette(pal);
+  _hasColor = true;
+}
+
+bool AddDos::hasColor() const
+{
+  return _hasColor;
+}
+
+QList<QStandardItem*> AddDos::item()
+{
+  QStandardItem *selection = new QStandardItem;
+  QStandardItem *projection = new QStandardItem;
+  QStandardItem *magnetic = new QStandardItem;
+  QStandardItem *color = new QStandardItem;
+  QStandardItem *label = new QStandardItem;
+
+  selection->setFlags(Qt::ItemIsUserCheckable|Qt::ItemIsEnabled|Qt::ItemIsSelectable);
+  projection->setFlags(Qt::ItemIsEnabled|Qt::ItemIsSelectable);
+  magnetic->setFlags(Qt::ItemIsEnabled|Qt::ItemIsSelectable);
+  color->setFlags(Qt::ItemIsEnabled|Qt::ItemIsSelectable);
+
+  selection->setData(ui->atom->currentText(),Qt::DisplayRole);
+  selection->setData(ui->atom->currentData(Qt::UserRole),Qt::UserRole);
+  selection->setData(Qt::Checked,Qt::CheckStateRole);
+  if (ui->projection->isEnabled())
+  {
+    projection->setData(ui->projection->currentText(),Qt::DisplayRole);
+    projection->setData(ui->projection->currentData(Qt::UserRole),Qt::UserRole);
+    if (ui->magnetic->isEnabled())
+    {
+      magnetic->setData(ui->magnetic->currentText(),Qt::DisplayRole);
+      magnetic->setData(ui->magnetic->currentData(Qt::UserRole),Qt::UserRole);
+    }
+  }
+  if (this->hasColor())
+  {
+    QColor colorInput = ui->color->palette().color(QPalette::Button);
+    color->setData(colorInput.name(QColor::HexRgb),Qt::DisplayRole);
+    color->setData(colorInput.name(QColor::HexRgb),Qt::UserRole);
+    color->setData(colorInput,Qt::BackgroundRole);
+  }
+  if (!ui->label->text().isEmpty())
+  {
+    label->setData(ui->label->text(),Qt::DisplayRole);
+  }
+  QList<QStandardItem*> list;
+  list << selection << projection << magnetic << color
+           << label;
+  return list;
+}
+
+void AddDos::on_magneticLabel_clicked(bool checked)
+{
+   ui->magnetic->setEnabled(checked);
+}

qdos/adddos.h

@@ -0,0 +1,42 @@
+#ifndef ADDDOS_H
+#define ADDDOS_H
+
+#include <QDialog>
+#include "plot/dosdb.hpp"
+#include <QStandardItem>
+
+namespace Ui {
+  class AddDos;
+}
+
+class AddDos : public QDialog
+{
+  Q_OBJECT
+
+public:
+  explicit AddDos(QWidget *parent = 0);
+  ~AddDos();
+
+  void setDb(DosDB *db);
+
+  bool hasColor() const;
+
+  QList<QStandardItem*> item();
+
+private slots:
+  void on_atom_currentIndexChanged(int index);
+
+  void on_projection_currentIndexChanged(const QString &arg1);
+
+  void on_color_clicked();
+
+  void on_magneticLabel_clicked(bool checked);
+
+private:
+  Ui::AddDos *ui;
+  DosDB *_db;
+  bool _hasColor;
+
+};
+
+#endif // ADDDOS_H