Add conformer search box (#1507)

* Add conformer search dialog from Avogadro v1 Connect dialog to obprocess with appropriate options Signed-off-by: Geoff Hutchison <[email protected]>
OpenChemistry · Dec 6, 2023 · 3931456 · 3931456
1 parent 20c37b5
commit 3931456
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diff --git a/avogadro/qtplugins/openbabel/CMakeLists.txt b/avogadro/qtplugins/openbabel/CMakeLists.txt
@@ -3,6 +3,7 @@ if(QT_VERSION EQUAL 6)
 endif()
 
 set(openbabel_srcs
+  conformersearchdialog.cpp
   obcharges.cpp
   obfileformat.cpp
   obforcefielddialog.cpp
@@ -11,6 +12,7 @@ set(openbabel_srcs
 )
 
 set(openbabel_uis
+  conformersearchdialog.ui
   obforcefielddialog.ui
 )
 

diff --git a/avogadro/qtplugins/openbabel/conformersearchdialog.cpp b/avogadro/qtplugins/openbabel/conformersearchdialog.cpp
@@ -0,0 +1,172 @@
+/******************************************************************************
+  This source file is part of the Avogadro project.
+  This source code is released under the 3-Clause BSD License, (see "LICENSE").
+******************************************************************************/
+
+#include "conformersearchdialog.h"
+
+#include <QButtonGroup>
+#include <QDebug>
+#include <QPushButton>
+
+namespace Avogadro {
+
+ConformerSearchDialog::ConformerSearchDialog(QWidget* parent, Qt::WindowFlags f)
+  : QDialog(parent, f)
+{
+  ui.setupUi(this);
+
+  connect(ui.systematicRadio, SIGNAL(toggled(bool)), this,
+          SLOT(systematicToggled(bool)));
+  connect(ui.randomRadio, SIGNAL(toggled(bool)), this,
+          SLOT(randomToggled(bool)));
+  connect(ui.weightedRadio, SIGNAL(toggled(bool)), this,
+          SLOT(weightedToggled(bool)));
+  connect(ui.geneticRadio, SIGNAL(toggled(bool)), this,
+          SLOT(geneticToggled(bool)));
+
+  connect(ui.buttonBox, SIGNAL(clicked(QAbstractButton*)), this,
+          SLOT(buttonClicked(QAbstractButton*)));
+
+  m_method = 1; // systematic
+  m_numConformers = 100;
+
+  ui.numSpin->setValue(0);
+  ui.systematicRadio->setChecked(true);
+  ui.randomRadio->setChecked(false);
+  ui.weightedRadio->setChecked(false);
+  ui.geneticRadio->setChecked(false);
+  ui.childrenSpinBox->setEnabled(false);
+  ui.mutabilitySpinBox->setEnabled(false);
+  ui.convergenceSpinBox->setEnabled(false);
+  ui.scoringComboBox->setEnabled(false);
+}
+
+ConformerSearchDialog::~ConformerSearchDialog() {}
+
+void ConformerSearchDialog::buttonClicked(QAbstractButton* button)
+{
+  if (button == ui.buttonBox->button(QDialogButtonBox::Ok)) {
+    emit accepted();
+  }
+  close();
+}
+
+QStringList ConformerSearchDialog::options() const
+{
+  QStringList options;
+
+  // in OB v3.2
+  options << "--steps" << QString::number(ui.optimizationStepsSpinBox->value());
+
+  if (ui.systematicRadio->isChecked())
+    options << "--systematic";
+  else if (ui.randomRadio->isChecked()) {
+    options << "--random";
+    options << "--nconf" << QString::number(ui.numSpin->value());
+  } else if (ui.weightedRadio->isChecked()) {
+    options << "--weighted";
+    options << "--nconf" << QString::number(ui.numSpin->value());
+  } else if (ui.geneticRadio->isChecked()) {
+    // genetic is the default, no need to specify
+    options << "--nconf" << QString::number(ui.numSpin->value());
+    options << "--children" << QString::number(ui.childrenSpinBox->value());
+    options << "--mutability" << QString::number(ui.mutabilitySpinBox->value());
+    options << "--convergence"
+            << QString::number(ui.convergenceSpinBox->value());
+    options << "--scoring" << ui.scoringComboBox->currentText();
+  }
+
+  return options;
+}
+
+void ConformerSearchDialog::systematicToggled(bool checked)
+{
+  if (checked) {
+    m_method = 1;
+    ui.systematicRadio->setChecked(true);
+    ui.randomRadio->setChecked(false);
+    ui.weightedRadio->setChecked(false);
+    ui.geneticRadio->setChecked(false);
+    ui.childrenSpinBox->setEnabled(false);
+    ui.mutabilitySpinBox->setEnabled(false);
+    ui.convergenceSpinBox->setEnabled(false);
+    ui.scoringComboBox->setEnabled(false);
+
+    ui.numSpin->setEnabled(false);
+    ui.numSpin->setValue(0);
+  }
+}
+
+void ConformerSearchDialog::randomToggled(bool checked)
+{
+  if (checked) {
+    m_method = 2;
+    ui.systematicRadio->setChecked(false);
+    ui.randomRadio->setChecked(true);
+    ui.weightedRadio->setChecked(false);
+    ui.geneticRadio->setChecked(false);
+    ui.childrenSpinBox->setEnabled(false);
+    ui.mutabilitySpinBox->setEnabled(false);
+    ui.convergenceSpinBox->setEnabled(false);
+    ui.scoringComboBox->setEnabled(false);
+    ui.numSpin->setEnabled(true);
+    ui.numSpin->setValue(100);
+  }
+}
+
+void ConformerSearchDialog::weightedToggled(bool checked)
+{
+  if (checked) {
+    m_method = 3;
+    ui.systematicRadio->setChecked(false);
+    ui.randomRadio->setChecked(false);
+    ui.weightedRadio->setChecked(true);
+    ui.geneticRadio->setChecked(false);
+    ui.childrenSpinBox->setEnabled(false);
+    ui.mutabilitySpinBox->setEnabled(false);
+    ui.convergenceSpinBox->setEnabled(false);
+    ui.scoringComboBox->setEnabled(false);
+    ui.numSpin->setEnabled(true);
+    ui.numSpin->setValue(100);
+  }
+}
+
+void ConformerSearchDialog::geneticToggled(bool checked)
+{
+  if (checked) {
+    m_method = 4;
+    ui.systematicRadio->setChecked(false);
+    ui.randomRadio->setChecked(false);
+    ui.weightedRadio->setChecked(false);
+    ui.geneticRadio->setChecked(true);
+    ui.childrenSpinBox->setEnabled(true);
+    ui.mutabilitySpinBox->setEnabled(true);
+    ui.convergenceSpinBox->setEnabled(true);
+    ui.scoringComboBox->setEnabled(true);
+    ui.numSpin->setEnabled(true);
+    ui.numSpin->setValue(100);
+  }
+}
+
+void ConformerSearchDialog::accept()
+{
+  m_numConformers = ui.numSpin->value();
+  hide();
+}
+
+void ConformerSearchDialog::reject()
+{
+  hide();
+}
+
+int ConformerSearchDialog::numConformers()
+{
+  return m_numConformers;
+}
+
+int ConformerSearchDialog::method()
+{
+  return m_method;
+}
+} // namespace Avogadro
diff --git a/avogadro/qtplugins/openbabel/conformersearchdialog.h b/avogadro/qtplugins/openbabel/conformersearchdialog.h
@@ -0,0 +1,50 @@
+/******************************************************************************
+  This source file is part of the Avogadro project.
+  This source code is released under the 3-Clause BSD License, (see "LICENSE").
+******************************************************************************/
+
+#ifndef CONFORMERSEARCHDIALOG_H
+#define CONFORMERSEARCHDIALOG_H
+
+#include <QDialog>
+
+#include "ui_conformersearchdialog.h"
+
+namespace Avogadro {
+class ConformerSearchDialog : public QDialog
+{
+  Q_OBJECT
+
+public:
+  //! Constructor
+  explicit ConformerSearchDialog(QWidget* parent = 0, Qt::WindowFlags f = 0);
+  //! Desconstructor
+  ~ConformerSearchDialog();
+
+  int method();
+  int numConformers();
+
+  QStringList options() const;
+
+public slots:
+  void accept();
+  void reject();
+  void systematicToggled(bool checked);
+  void randomToggled(bool checked);
+  void weightedToggled(bool checked);
+  void geneticToggled(bool checked);
+
+  void buttonClicked(QAbstractButton* button);
+
+signals:
+  void accepted();
+
+private:
+  Ui::ConformerSearchDialog ui;
+
+  int m_method;
+  int m_numConformers;
+};
+} // namespace Avogadro
+
+#endif