Edited start_events

mathmech/errorwindow.cpp

@@ -22,13 +22,13 @@ void ErrorWindow::set_message(int mess)
       message = QApplication::translate("ErrorWindow", "Work directory does not exists");
       break;
     case 1:
-      message = QApplication::translate("ErrorWindow", "Input file does not exists");
+      message = QApplication::translate("ErrorWindow", "Input file is not set");
       break;
     case 2:
       message = QApplication::translate("ErrorWindow", "Atoms in plane must be different");
       break;
     case 3:
-      message = QApplication::translate("ErrorWindow", "Atom types file does not exists");
+      message = QApplication::translate("ErrorWindow", "Atom types file is not set");
       break;
     case 4:
       message = QApplication::translate("ErrorWindow", "Output file is not set");

mathmech/mainwindow.cpp

@@ -24,7 +24,7 @@ MainWindow::MainWindow(QWidget *parent) :
   mm_radf_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_radf");
   mm_statgen_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_statgen");
   mm_trj_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_trj");
-  mm_trj2pdb_path = QString("/home/arcanis/Documents/github/moldyn/bin/mm_trj2pdb");
+  mm_trj2pdb_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_trj2pdb");
 }
 
 MainWindow::~MainWindow()
@@ -560,10 +560,18 @@ void MainWindow::on_statgen_pushButton_start_clicked()
 
 void MainWindow::on_envir_pushButton_start_clicked()
 {
-  start_events->stat_envir(mm_envir_path);
+  start_events->start_envir(mm_envir_path);
 }
 
 void MainWindow::on_radf_pushButton_start_clicked()
 {
-  start_events->stat_radf(mm_radf_path);
+  start_events->start_radf(mm_radf_path);
+}
+
+void MainWindow::on_pdb_pushButton_start_clicked()
+{
+  if (ui->pdb_comboBox_mode->currentIndex() == 0)
+    start_events->start_pdb(mm_agl_path);
+  else if (ui->pdb_comboBox_mode->currentIndex() == 1)
+    start_events->start_pdb(mm_trj2pdb_path);
 }

mathmech/mainwindow.h

@@ -69,6 +69,7 @@ private slots:
   void on_statgen_pushButton_start_clicked();
   void on_envir_pushButton_start_clicked();
   void on_radf_pushButton_start_clicked();
+  void on_pdb_pushButton_start_clicked();
 
 private:
   Ui::MainWindow *ui;

mathmech/mainwindow.ui

@@ -18,7 +18,7 @@
     <item row="0" column="1">
      <widget class="QTabWidget" name="tabWidget">
       <property name="currentIndex">
-       <number>3</number>
+       <number>0</number>
       </property>
       <widget class="QWidget" name="trj">
        <attribute name="title">

mathmech/start_events.cpp

@@ -254,7 +254,7 @@ void Start_events::start_statgen(QString mm_statgen_path)
   delete errorwin;
 }
 
-void Start_events::stat_envir(QString mm_envir_path)
+void Start_events::start_envir(QString mm_envir_path)
 {
   errorwin = new ErrorWindow(parent);
   parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'envir'..."));
@@ -352,7 +352,7 @@ void Start_events::stat_envir(QString mm_envir_path)
   delete errorwin;
 }
 
-void Start_events::stat_radf(QString mm_radf_path)
+void Start_events::start_radf(QString mm_radf_path)
 {
   errorwin = new ErrorWindow(parent);
   parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'radf'..."));
@@ -484,8 +484,131 @@ void Start_events::stat_radf(QString mm_radf_path)
     command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
   command.append(" -q");
 
-//  system(command.toStdString().c_str());
-  printf("%s\n", command.toStdString().c_str());
+  system(command.toStdString().c_str());
+  parent->ui->tabWidget->setEnabled(true);
+  parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
+  delete errorwin;
+}
+
+void Start_events::start_pdb(QString mm_pdb_path)
+{
+  errorwin = new ErrorWindow(parent);
+  if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
+  {
+    parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'agl'..."));
+    parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'agl'..."));
+  }
+  else if (parent->ui->pdb_comboBox_mode->currentIndex() == 1)
+  {
+    parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj2pdb'..."));
+    parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj2pdb'..."));
+  }
+
+// read variables
+  QString workDir = parent->ui->pdb_lineEdit_workDir->text();
+  QString input = parent->ui->pdb_lineEdit_input->text();
+  QString agl, cellX, cellY, cellZ;
+  if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
+  {
+    agl = parent->ui->pdb_lineEdit_agl->text();
+    cellX.setNum(parent->ui->pdb_doubleSpinBox_cellX->value(), 'f', 4);
+    cellY.setNum(parent->ui->pdb_doubleSpinBox_cellY->value(), 'f', 4);
+    cellZ.setNum(parent->ui->pdb_doubleSpinBox_cellZ->value(), 'f', 4);
+  }
+  QString output = parent->ui->pdb_lineEdit_output->text();
+  QString log;
+  if (parent->ui->pdb_checkBox_log->checkState() == 2)
+    log = parent->ui->pdb_lineEdit_log->text();
+
+// error check
+  if ((workDir == "") || (!QDir(workDir).exists()))
+  {
+    errorwin->set_message(0);
+    errorwin->show();
+    return;
+  }
+  if (input == "")
+  {
+    errorwin->set_message(1);
+    errorwin->show();
+    return;
+  }
+  if ((parent->ui->pdb_comboBox_mode->currentIndex() == 0) && (agl == ""))
+  {
+    errorwin->set_message(1);
+    errorwin->show();
+    return;
+  }
+  if (output == "")
+  {
+    errorwin->set_message(4);
+    errorwin->show();
+    return;
+  }
+  if ((parent->ui->pdb_checkBox_log->checkState() == 2) && (log == ""))
+  {
+    errorwin->set_message(6);
+    errorwin->show();
+    return;
+  }
+  if (!QFile(mm_pdb_path).exists())
+  {
+    errorwin->set_message(7);
+    errorwin->show();
+    return;
+  }
+
+// exec
+  parent->ui->tabWidget->setDisabled(true);
+  QString command;
+  command.append(mm_pdb_path);
+  if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
+#ifdef _WIN32
+    if (agl.contains("\\"))
+#elif __linux
+    if (agl.contains("/"))
+#else
+    return;
+#endif
+      command.append(" -a " + QFileInfo(agl).absoluteFilePath());
+    else
+      command.append(" -a " + QFileInfo(QDir(workDir), agl).absoluteFilePath());
+#ifdef _WIN32
+  if (input.contains("\\"))
+#elif __linux
+  if (input.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -i " + QFileInfo(input).absoluteFilePath());
+  else
+    command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
+  if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
+    command.append(" -c " + cellX + "," + cellY + "," + cellZ);
+#ifdef _WIN32
+  if (output.contains("\\"))
+#elif __linux
+  if (output.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -o " + QFileInfo(output).absoluteFilePath());
+  else
+    command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
+#ifdef _WIN32
+  if (log.contains("\\"))
+#elif __linux
+  if (log.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -l " + QFileInfo(log).absoluteFilePath());
+  else
+    command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  command.append(" -q");
+
+//  system(command.toStdString().c_str());
+  printf ("%s\n", command.toStdString().c_str());
   parent->ui->tabWidget->setEnabled(true);
   parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
   delete errorwin;

mathmech/start_events.h

@@ -13,8 +13,9 @@ public:
   explicit Start_events(MainWindow *wid = 0);
   void start_trj(QString mm_trj_path);
   void start_statgen(QString mm_statgen_path);
-  void stat_envir(QString mm_envir_path);
-  void stat_radf(QString mm_radf_path);
+  void start_envir(QString mm_envir_path);
+  void start_radf(QString mm_radf_path);
+  void start_pdb(QString mm_pdb_path);
   
 signals: