Added atomtypewindow

mathmech/atomtypeswindow.cpp

@@ -0,0 +1,157 @@
+#include <QDir>
+#include <QFileDialog>
+#include <QKeyEvent>
+#include <QTextStream>
+
+#include "atomtypeswindow.h"
+#include "ui_atomtypeswindow.h"
+
+#include "errorwindow.h"
+#include "ui_errorwindow.h"
+
+AtomTypesWindow::AtomTypesWindow(QWidget *parent) :
+  QMainWindow(parent),
+  ui(new Ui::AtomTypesWindow)
+{
+  ui->setupUi(this);
+  num_of_mol = new int[100];
+  for (int i=0; i<100; i++)
+  {
+    num_of_mol[i] = 1;
+    atomTypes.append(QString(""));
+  }
+}
+
+AtomTypesWindow::~AtomTypesWindow()
+{
+  delete ui;
+  delete num_of_mol;
+}
+
+// ESC press event
+void AtomTypesWindow::keyPressEvent(QKeyEvent *pressedKey)
+{
+  if (pressedKey->key() == Qt::Key_Escape)
+    close();
+}
+
+// events
+void AtomTypesWindow::on_atomTypes_pushButton_output_clicked()
+{
+  QString filename = QFileDialog::getSaveFileName(
+                     this,
+                     tr("Save file as..."),
+                     QDir::currentPath(),
+                     tr("Atom types files (*.types);;All files (*.*)"));
+  if (!filename.isEmpty())
+    ui->atomTypes_lineEdit_output->setText(filename);
+}
+
+void AtomTypesWindow::on_atomTypes_pushButton_add_clicked()
+{
+  errorwin = new ErrorWindow(this);
+  QString charAtomType = ui->atomTypes_lineEdit_chType->text();
+  QString intAtomType= QString::number(ui->atomTypes_spinBox_intType->value());
+
+  if ((charAtomType.count() != 2) || (charAtomType.split(' ', QString::SkipEmptyParts)[0] != charAtomType))
+  {
+    errorwin->set_message(5);
+    errorwin->show();
+    return;
+  }
+
+  ui->atomTypes_listWidget->addItem(charAtomType + "=" + intAtomType);
+  atomTypes[ui->atomTypes_comboBox_mol->currentIndex()] = QString("");
+  for (int i=0; i<ui->atomTypes_listWidget->count(); i++)
+    atomTypes[ui->atomTypes_comboBox_mol->currentIndex()].append(ui->atomTypes_listWidget->item(i)->text() + ",");
+
+  delete errorwin;
+}
+
+void AtomTypesWindow::on_atomTypes_pushButton_typeRem_clicked()
+{
+  int curIndex = ui->atomTypes_listWidget->currentRow();
+  if (curIndex > -1)
+    delete ui->atomTypes_listWidget->item(curIndex);
+}
+
+void AtomTypesWindow::on_atomTypes_pushButton_clear_clicked()
+{
+  for (int i=0; i<100; i++)
+  {
+    num_of_mol[i] = 1;
+    atomTypes[i] = QString("");
+  }
+  ui->atomTypes_lineEdit_output->clear();
+  ui->atomTypes_comboBox_mol->clear();
+  ui->atomTypes_comboBox_mol->addItem(QString("1"));
+  ui->atomTypes_comboBox_mol->addItem(QApplication::translate("AtomTypesWindow", "Add new molecule"));
+}
+
+void AtomTypesWindow::on_atomTypes_spinBox_numOfMol_editingFinished()
+{
+  num_of_mol[ui->atomTypes_comboBox_mol->currentIndex()] = ui->atomTypes_spinBox_numOfMol->value();
+}
+
+void AtomTypesWindow::on_atomTypes_comboBox_mol_currentIndexChanged(int index)
+{
+  ui->atomTypes_lineEdit_chType->clear();
+  ui->atomTypes_spinBox_intType->setValue(1);
+  ui->atomTypes_listWidget->clear();
+  if (ui->atomTypes_comboBox_mol->itemText(index) == (QApplication::translate("AtomTypesWindow", "Add new molecule")))
+  {
+    ui->atomTypes_comboBox_mol->setItemText(index, QString::number(index+1));
+    ui->atomTypes_comboBox_mol->addItem(QApplication::translate("AtomTypesWindow", "Add new molecule"));
+    ui->atomTypes_spinBox_numOfMol->setValue(num_of_mol[index]);
+  }
+  else if (index == -1)
+    return;
+  else
+  {
+    ui->atomTypes_spinBox_numOfMol->setValue(num_of_mol[index]);
+    ui->atomTypes_listWidget->addItems(atomTypes[index].split(',', QString::SkipEmptyParts));
+  }
+}
+
+void AtomTypesWindow::on_atomTypes_pushButton_create_clicked()
+{
+  errorwin = new ErrorWindow(this);
+  QString output = ui->atomTypes_lineEdit_output->text();
+  QString num_mol = QString::number(ui->atomTypes_comboBox_mol->count() - 1);
+
+  for (int i=0; i<num_mol.toInt(); i++)
+    if (atomTypes[i] == "")
+    {
+      errorwin->set_message(8);
+      errorwin->show();
+      return;
+    }
+  if (output == "")
+  {
+    errorwin->set_message(4);
+    errorwin->show();
+    return;
+  }
+
+  output = QFileInfo(output).absoluteFilePath();
+  QFile f_out(output);
+  if (!f_out.open(QIODevice::WriteOnly | QIODevice::Text))
+  {
+    errorwin->set_message(9);
+    errorwin->show();
+    return;
+  }
+  QTextStream out(&f_out);
+  out << "NUMTYPES=" << num_mol << "\n";
+  for (int i=0; i<num_mol.toInt(); i++)
+  {
+    out << "NUMMOL=" << num_of_mol[i] << "\n";
+    out << "NUMAT=" << atomTypes[i].split(',', QString::SkipEmptyParts).count() << "\n";
+    out << atomTypes[i].split(',', QString::SkipEmptyParts).join("\n") << "\n";
+  }
+  f_out.close();
+
+  on_atomTypes_pushButton_clear_clicked();
+
+  delete errorwin;
+}