Merge pull request #324 from badarsh2/LAMMPS-input

LAMMPS Input plugin ported from Avogadro 1

avogadro/qtplugins/CMakeLists.txt

@@ -101,6 +101,7 @@ add_subdirectory(customelements)
 add_subdirectory(editor)
 add_subdirectory(hydrogens)
 add_subdirectory(importpqr)
+add_subdirectory(lammpsinput)
 add_subdirectory(lineformatinput)
 add_subdirectory(manipulator)
 add_subdirectory(measuretool)

avogadro/qtplugins/lammpsinput/CMakeLists.txt

@@ -0,0 +1,16 @@
+# Extension
+set(gamessinput_srcs
+  lammpsinputdialog.cpp
+  lammpsinput.cpp
+)
+
+avogadro_plugin(LammpsInput
+  "LAMMPS input file generation"
+  ExtensionPlugin
+  lammpsinput.h
+  LammpsInput
+  "${gamessinput_srcs}"
+  lammpsinputdialog.ui
+)
+
+target_link_libraries(LammpsInput)

avogadro/qtplugins/lammpsinput/lammpsinput.cpp

@@ -0,0 +1,96 @@
+/******************************************************************************
+
+  This source file is part of the Avogadro project.
+
+  Copyright 2018 Kitware, Inc.
+
+  This source code is released under the New BSD License, (the "License").
+
+  Unless required by applicable law or agreed to in writing, software
+  distributed under the License is distributed on an "AS IS" BASIS,
+  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  See the License for the specific language governing permissions and
+  limitations under the License.
+
+******************************************************************************/
+
+#include "lammpsinput.h"
+
+#include "lammpsinputdialog.h"
+
+#include <avogadro/io/fileformat.h>
+#include <avogadro/qtgui/fileformatdialog.h>
+#include <avogadro/qtgui/molecule.h>
+
+#include <QtCore/QDebug>
+
+#include <QtWidgets/QAction>
+#include <QtWidgets/QMessageBox>
+
+namespace Avogadro {
+namespace Core {
+class Molecule;
+}
+namespace QtPlugins {
+
+LammpsInput::LammpsInput(QObject* parent_)
+  : ExtensionPlugin(parent_), m_action(new QAction(this)), m_molecule(nullptr),
+    m_dialog(nullptr), m_outputFormat(nullptr)
+{
+  m_action->setEnabled(true);
+  m_action->setText(tr("&LAMMPS Input"));
+  connect(m_action, SIGNAL(triggered()), SLOT(menuActivated()));
+}
+
+LammpsInput::~LammpsInput()
+{
+}
+
+QList<QAction*> LammpsInput::actions() const
+{
+  QList<QAction*> actions_;
+  actions_.append(m_action);
+  return actions_;
+}
+
+QStringList LammpsInput::menuPath(QAction*) const
+{
+  QStringList path;
+  path << tr("&Extensions") << tr("Molecular Dynamics");
+  return path;
+}
+
+void LammpsInput::setMolecule(QtGui::Molecule* mol)
+{
+  if (m_dialog)
+    m_dialog->setMolecule(mol);
+  m_molecule = mol;
+}
+
+bool LammpsInput::readMolecule(QtGui::Molecule& mol)
+{
+  Io::FileFormat* reader = m_outputFormat->newInstance();
+  bool success = reader->readFile(m_outputFileName.toStdString(), mol);
+  if (!success) {
+    QMessageBox::information(qobject_cast<QWidget*>(parent()), tr("Error"),
+                             tr("Error reading output file '%1':\n%2")
+                               .arg(m_outputFileName)
+                               .arg(QString::fromStdString(reader->error())));
+  }
+
+  m_outputFormat = nullptr;
+  m_outputFileName.clear();
+
+  return success;
+}
+
+void LammpsInput::menuActivated()
+{
+  if (!m_dialog) {
+    m_dialog = new LammpsInputDialog(qobject_cast<QWidget*>(parent()));
+  }
+  m_dialog->setMolecule(m_molecule);
+  m_dialog->show();
+}
+}
+}

avogadro/qtplugins/lammpsinput/lammpsinput.h

@@ -0,0 +1,76 @@
+/******************************************************************************
+
+  This source file is part of the Avogadro project.
+
+  Copyright 2018 Kitware, Inc.
+
+  This source code is released under the New BSD License, (the "License").
+
+  Unless required by applicable law or agreed to in writing, software
+  distributed under the License is distributed on an "AS IS" BASIS,
+  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+  See the License for the specific language governing permissions and
+  limitations under the License.
+
+******************************************************************************/
+
+#ifndef AVOGADRO_QTPLUGINS_LAMMPSINPUT_H
+#define AVOGADRO_QTPLUGINS_LAMMPSINPUT_H
+
+#include <avogadro/qtgui/extensionplugin.h>
+
+class QAction;
+class QDialog;
+
+namespace Avogadro {
+namespace Io {
+class FileFormat;
+}
+
+namespace QtPlugins {
+
+class LammpsInputDialog;
+
+class LammpsInput : public QtGui::ExtensionPlugin
+{
+  Q_OBJECT
+
+public:
+  explicit LammpsInput(QObject* parent = 0);
+  ~LammpsInput() override;
+
+  QString name() const override { return tr("LAMMPS input"); }
+
+  QString description() const override
+  {
+    return tr("Generate input for LAMMPS.");
+  }
+
+  QList<QAction*> actions() const override;
+
+  QStringList menuPath(QAction*) const override;
+
+  void setMolecule(QtGui::Molecule* mol) override;
+
+public slots:
+  /**
+   * Emitted when the user requests that a job's output be loaded in Avogadro.
+   */
+  // void openJobOutput(const MoleQueue::JobObject& job);
+
+  bool readMolecule(QtGui::Molecule& mol) override;
+
+private slots:
+  void menuActivated();
+
+private:
+  QAction* m_action;
+  QtGui::Molecule* m_molecule;
+  LammpsInputDialog* m_dialog;
+  const Io::FileFormat* m_outputFormat;
+  QString m_outputFileName;
+};
+}
+}
+
+#endif // AVOGADRO_QTPLUGINS_LAMMPSINPUT_H