// ******************************************************************************
   //
   // Title:       Force Field X.
   // Description: Force Field X - Software for Molecular Biophysics.
   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2025.
   //
   // This file is part of Force Field X.
   //
   // Force Field X is free software; you can redistribute it and/or modify it
  // under the terms of the GNU General Public License version 3 as published by
  // the Free Software Foundation.
  //
  // Force Field X is distributed in the hope that it will be useful, but WITHOUT
  // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
  // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
  // details.
  //
  // You should have received a copy of the GNU General Public License along with
  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
  // Place, Suite 330, Boston, MA 02111-1307 USA
  //
  // Linking this library statically or dynamically with other modules is making a
  // combined work based on this library. Thus, the terms and conditions of the
  // GNU General Public License cover the whole combination.
  //
  // As a special exception, the copyright holders of this library give you
  // permission to link this library with independent modules to produce an
  // executable, regardless of the license terms of these independent modules, and
  // to copy and distribute the resulting executable under terms of your choice,
  // provided that you also meet, for each linked independent module, the terms
  // and conditions of the license of that module. An independent module is a
  // module which is not derived from or based on this library. If you modify this
  // library, you may extend this exception to your version of the library, but
  // you are not obligated to do so. If you do not wish to do so, delete this
  // exception statement from your version.
  //
  // ******************************************************************************
  package ffx.ui;
  
  import ffx.algorithms.AlgorithmFunctions;
  import ffx.algorithms.AlgorithmListener;
  import ffx.algorithms.Terminatable;
  import ffx.algorithms.cli.AlgorithmsCommand;
  import ffx.algorithms.dynamics.MolecularDynamics;
  import ffx.algorithms.dynamics.integrators.IntegratorEnum;
  import ffx.algorithms.dynamics.thermostats.ThermostatEnum;
  import ffx.algorithms.optimize.Minimize;
  import ffx.numerics.Potential;
  import ffx.potential.ForceFieldEnergy;
  import ffx.potential.MolecularAssembly;
  import ffx.potential.bonded.MSNode;
  import ffx.potential.bonded.RendererCache.ColorModel;
  import ffx.potential.bonded.RendererCache.ViewModel;
  import ffx.potential.cli.PotentialCommand;
  import ffx.potential.utils.PotentialsFunctions;
  import ffx.utilities.Console;
  import ffx.utilities.FFXCommand;
  import ffx.utilities.FFXBinding;
  import ffx.utilities.GroovyFileFilter;
  import org.codehaus.groovy.runtime.MethodClosure;
  import org.graalvm.polyglot.Context;
  import org.graalvm.polyglot.Engine;
  import org.graalvm.polyglot.Language;
  import org.graalvm.polyglot.Source;
  import org.graalvm.polyglot.Value;
  import org.graalvm.polyglot.proxy.ProxyArray;
  
  import javax.swing.ImageIcon;
  import javax.swing.JFrame;
  import javax.swing.JOptionPane;
  import javax.swing.JScrollPane;
  import javax.swing.JSplitPane;
  import javax.swing.JTextPane;
  import javax.swing.JViewport;
  import javax.swing.SwingUtilities;
  import javax.swing.text.Style;
  import javax.swing.text.StyleConstants;
  import javax.swing.text.StyleContext;
  import javax.swing.text.StyledDocument;
  import java.awt.Color;
  import java.awt.Component;
  import java.awt.Dimension;
  import java.awt.EventQueue;
  import java.awt.Menu;
  import java.awt.MenuBar;
  import java.awt.Point;
  import java.awt.Rectangle;
  import java.io.File;
  import java.net.URL;
  import java.nio.file.Path;
  import java.nio.file.Paths;
  import java.util.ArrayList;
  import java.util.EventObject;
  import java.util.List;
  import java.util.Map;
  import java.util.logging.Level;
  import java.util.logging.Logger;
  
  /**
  * The ModelingShell is used to script Multiscale Modeling Routines via the Groovy scripting
  * language. Functionality available through the modeling shell includes the Force Field X API, Java
  * API and Groovy extensions.
  *
  * @author Michael J. Schnieders
  */
 public class ModelingShell extends Console implements AlgorithmListener {
 
   /**
    * The logger for this class.
    */
   private static final Logger logger = Logger.getLogger(ModelingShell.class.getName());
   private static final double toSeconds = 1.0e-9;
 
   /**
    * A reference to the main application container.
    */
   private final MainPanel mainPanel;
   /**
    * The flag headless is true for the CLI and false for the GUI.
    */
   private final boolean headless;
   /**
    * The flag interrupted is true if a script is running and the user requests it be canceled.
    */
   private boolean interrupted;
   /**
    * An algorithm that implements the Terminatable interface can be cleanly terminated before
    * completion. For example, after completion of an optimization step or MD step.
    */
   private Terminatable terminatableAlgorithm = null;
   /**
    * Flag to indicate if a script is running.
    */
   private boolean scriptRunning;
   /**
    * Timing.
    */
   private long time;
 
   private long subTime;
   private List<String> args;
 
   /**
    * Constructor for ModelingShell.
    *
    * @param mainPanel a reference to the MainPanel.
    */
   public ModelingShell(MainPanel mainPanel) {
     super();
     this.mainPanel = mainPanel;
     headless = java.awt.GraphicsEnvironment.isHeadless();
     FFXBinding binding = new FFXBinding();
     initContext(binding);
   }
 
   /**
    * after
    */
   public void after() {
     time = System.nanoTime() - time;
     scriptRunning = false;
     if (!interrupted) {
       appendOutput(String.format("\n Script wall clock time: %6.3f (sec)", time * toSeconds),
           getPromptStyle());
     } else {
       appendOutput(String.format("\n Script interrupted after: %6.3f (sec)", time * toSeconds),
           getPromptStyle());
     }
     mainPanel.getModelingPanel().enableLaunch(true);
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public boolean algorithmUpdate(MolecularAssembly active) {
     if (interrupted) {
       return false;
     }
 
     GraphicsCanvas graphics = mainPanel.getGraphics3D();
     if (graphics != null) {
       /*
        Use the blocking graphics update method so that only
        self-consistent coordinate sets are displayed.
       */
       // if (SwingUtilities.isEventDispatchThread()) {
       graphics.updateSceneWait(active, true, false, null, false, null);
       // }
     }
 
     // The algorithm could have been interrupted during the graphics update.
     return !interrupted;
   }
 
   /**
    * If at exit time, a script is running, the user is given an option to interrupt it first
    *
    * <p>{@inheritDoc}
    */
   @Override
   public Object askToInterruptScript() {
     if (!scriptRunning) {
       return true;
     }
     int rc = JOptionPane.showConfirmDialog(getScrollArea(),
         "Script executing. Press 'OK' to attempt to interrupt it before exiting.",
         "Force Field X Shell", JOptionPane.OK_CANCEL_OPTION);
     if (rc == JOptionPane.OK_OPTION) {
       doInterrupt();
       return true;
     } else {
       return false;
     }
   }
 
   /**
    * {@inheritDoc}
    *
    * <p>Return false if user elects to cancel.
    */
   @Override
   public boolean askToSaveFile() {
     File file = (File) getScriptFile();
     if (file == null || !getDirty()) {
       return true;
     }
     return switch (JOptionPane.showConfirmDialog((Component) getFrame(),
         "Save changes to " + file.getName() + "?", "Force Field X Shell",
         JOptionPane.YES_NO_CANCEL_OPTION)) {
       case JOptionPane.YES_OPTION -> fileSave();
       case JOptionPane.NO_OPTION -> true;
       default -> false;
     };
   }
 
   /**
    * before
    */
   public void before() {
     interrupted = false;
     terminatableAlgorithm = null;
     time = System.nanoTime();
     subTime = time;
     mainPanel.getModelingPanel().enableLaunch(false);
     scriptRunning = true;
   }
 
   @Override
   public void clearContext() {
     super.clearContext();
     FFXBinding binding = new FFXBinding();
     initContext(binding);
   }
 
   @Override
   public void clearContext(EventObject evt) {
     super.clearContext(evt);
     FFXBinding binding = new FFXBinding();
     initContext(binding);
   }
 
   /**
    * {@inheritDoc}
    *
    * <p>Print out the Force Field X promo.
    */
   @Override
   public void clearOutput() {
     if (!java.awt.GraphicsEnvironment.isHeadless()) {
       JTextPane output = getOutputArea();
       output.setText("");
       appendOutput(
           MainPanel.border + "\n" + MainPanel.title + MainPanel.aboutString + "\n" + MainPanel.border
               + "\n", getCommandStyle());
     }
   }
 
   @Override
   public void clearOutput(EventObject evt) {
     clearOutput();
   }
 
   /**
    * energy
    *
    * @return a {@link ffx.potential.ForceFieldEnergy} object.
    */
   public ForceFieldEnergy energy() {
     if (interrupted) {
       logger.info(" Algorithm interrupted - skipping energy.");
       return null;
     }
     if (terminatableAlgorithm != null) {
       logger.info(" Algorithm already running - skipping energy.");
       return null;
     }
 
     MolecularAssembly active = mainPanel.getHierarchy().getActive();
     if (active != null) {
       ForceFieldEnergy energy = active.getPotentialEnergy();
       if (energy == null) {
         energy = ForceFieldEnergy.energyFactory(active);
         active.setPotential(energy);
       }
       energy.energy(false, true);
       return energy;
     }
     return null;
   }
 
   @Override
   public void fileNewWindow() {
     mainPanel.resetShell();
   }
 
   @Override
   public void fileNewWindow(EventObject evt) {
     fileNewWindow();
   }
 
   public AlgorithmFunctions getUIAlgorithmUtils() {
     return new UIUtils(this, mainPanel);
   }
 
   public PotentialsFunctions getUIPotentialsUtils() {
     return new UIUtils(this, mainPanel);
   }
 
   /**
    * md
    *
    * @param nStep          The number of MD steps.
    * @param timeStep       a double.
    * @param printInterval  a double.
    * @param saveInterval   a double.
    * @param temperature    a double.
    * @param initVelocities a boolean.
    * @param dyn            a {@link java.io.File} object.
    */
   public void md(int nStep, double timeStep, double printInterval, double saveInterval,
                  double temperature, boolean initVelocities, File dyn) {
     if (interrupted || terminatableAlgorithm != null) {
       return;
     }
     FFXSystem active = mainPanel.getHierarchy().getActive();
     if (active != null) {
       MolecularDynamics molecularDynamics = new MolecularDynamics(active,
           active.getPotentialEnergy(), this, ThermostatEnum.BUSSI, IntegratorEnum.BEEMAN);
       terminatableAlgorithm = molecularDynamics;
       molecularDynamics.dynamic(nStep, timeStep, printInterval, saveInterval, temperature,
           initVelocities, dyn);
       terminatableAlgorithm = null;
     }
   }
 
   /**
    * Configure the Swing GUI for the shell.
    */
   @Override
   public void run() {
     if (!headless) {
       if (SwingUtilities.isEventDispatchThread()) {
         init();
       } else {
         try {
           SwingUtilities.invokeAndWait(this::init);
         } catch (Exception e) {
           //
         }
       }
     }
   }
 
   /**
    * select
    *
    * @param node a {@link ffx.potential.bonded.MSNode} object.
    */
   public void select(MSNode node) {
     if (node != null) {
       mainPanel.getHierarchy().onlySelection(node);
       sync();
       logger.info(String.format(" Selected: %s.", node));
     }
   }
 
   /**
    * setArgList
    *
    * @param argList a {@link java.util.List} object.
    */
   public void setArgList(List<String> argList) {
     args = new ArrayList<>(argList);
     setVariable("args", argList);
   }
 
   @Override
   public void showAbout() {
     mainPanel.about();
   }
 
   @Override
   public void showAbout(EventObject evt) {
     showAbout();
   }
 
   /**
    * time
    *
    * @return a {@link java.lang.Double} object.
    */
   public Double time() {
     long current = System.nanoTime();
     double timer = (current - subTime) * toSeconds;
     subTime = current;
     appendOutput(String.format("\n Intermediate time: %8.3f (sec)\n", timer), getPromptStyle());
     return timer;
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public String toString() {
     return "Force Field X Shell";
   }
 
   @Override
   public void updateTitle() {
     JFrame frame = (JFrame) this.getFrame();
     File file = (File) getScriptFile();
     if (file != null) {
       String name = file.getName();
       frame.setTitle(name + " - Force Field X Shell");
     } else {
       frame.setTitle("Force Field X Shell");
     }
   }
 
   /**
    * Initialize access to Force Field X variables and methods from with the Shell.
    */
   private void initContext(FFXBinding binding) {
     binding.setVariable("dat", mainPanel.getHierarchy());
     binding.setVariable("cmd", mainPanel);
     binding.setVariable("vis", mainPanel.getGraphics3D());
     binding.setVariable("sh", this);
     binding.setVariable("active", mainPanel.getHierarchy().getActive());
     binding.setVariable("logger", logger);
 
     // Timer
     binding.setVariable("time", new MethodClosure(this, "time"));
 
     // File
     binding.setVariable("open", new MethodClosure(mainPanel, "openWait"));
     binding.setVariable("convertWait", new MethodClosure(mainPanel, "convertWait"));
     binding.setVariable("save", new MethodClosure(mainPanel, "saveAsXYZ"));
     binding.setVariable("saveAsXYZ", new MethodClosure(mainPanel, "saveAsXYZ"));
     binding.setVariable("saveAsP1", new MethodClosure(mainPanel, "saveAsP1"));
     binding.setVariable("saveAsPDB", new MethodClosure(mainPanel, "saveAsPDB"));
     binding.setVariable("close", new MethodClosure(mainPanel, "closeWait"));
     binding.setVariable("closeAll", new MethodClosure(mainPanel, "closeAll"));
 
     // Select
     binding.setVariable("select", new MethodClosure(this, "select"));
 
     // Display and View menus.
     if (!headless) {
       GraphicsCanvas graphics = mainPanel.getGraphics3D();
 
       // Display
       int index = 0;
       for (ViewModel view : ViewModel.values()) {
         binding.setVariable(view.name(), view);
         index++;
         if (index > 8) {
           break;
         }
       }
       binding.setVariable("view", new MethodClosure(graphics, "viewWait"));
 
       // Color
       index = 0;
       for (ColorModel color : ColorModel.values()) {
         binding.setVariable(color.name(), color);
         index++;
         if (index > 6) {
           break;
         }
       }
       binding.setVariable("color", new MethodClosure(graphics, "colorWait"));
     }
 
     // Algorithms
     binding.setVariable("returnEnergy", new MethodClosure(this, "returnEnergy"));
     binding.setVariable("energy", new MethodClosure(this, "energy"));
     binding.setVariable("analyze", new MethodClosure(this, "analyze"));
     binding.setVariable("minimize", new MethodClosure(this, "minimize"));
     binding.setVariable("minimize_2", new MethodClosure(this, "minimize_2"));
     binding.setVariable("md", new MethodClosure(this, "md"));
     binding.setVariable("potential", new MethodClosure(this, "potential"));
     binding.setVariable("poledit", new MethodClosure(this, "poledit"));
     binding.setVariable("superpose", new MethodClosure(this, "superpose"));
 
     // Obtain UIUtils object
     binding.setVariable("functions", new UIUtils(this, mainPanel));
 
     // Define a listener variable to send updates back to the GUI.
     binding.setVariable("listener", this);
   }
 
   /**
    * Update the shell menu items.
    */
   private void initMenus() {
     JFrame frame = (JFrame) this.getFrame();
     MenuBar menuBar = frame.getMenuBar();
     // Remove "Capture Std. Out", "Capture Std. Error" & "Detached Output" from the View menu.
     Menu menu = menuBar.getMenu(2);
     menu.remove(5);
     menu.remove(5);
     menu.remove(9);
 
     // Edit the Script menu.
     menu = menuBar.getMenu(4);
     menu.remove(4);
     menu.remove(4);
     menu.remove(4);
     menu.remove(5);
     menu.remove(7);
   }
 
   /**
    * Initialize the Shell.
    */
   private void init() {
     try {
       super.run();
       // Output JTextPane
       JTextPane output = getOutputArea();
       output.setBackground(Color.BLACK);
       output.setForeground(Color.WHITE);
       // Input JTextPane
       JTextPane input = getInputArea();
       input.setBackground(Color.WHITE);
       input.setForeground(Color.BLACK);
       // Output StyledDocument Styles
       StyledDocument doc = output.getStyledDocument();
       Style defStyle = StyleContext.getDefaultStyleContext().getStyle(StyleContext.DEFAULT_STYLE);
       Style regular = doc.addStyle("regular", defStyle);
       Style prompt = doc.addStyle("prompt", regular);
       Style command = doc.addStyle("command", regular);
       Style result = doc.addStyle("result", regular);
       StyleConstants.setFontFamily(regular, "Monospaced");
       setPromptStyle(prompt);
       setCommandStyle(command);
       setResultStyle(result);
       StyleConstants.setForeground(prompt, Color.ORANGE);
       StyleConstants.setForeground(command, Color.GREEN);
       StyleConstants.setForeground(result, Color.GREEN);
       StyleConstants.setBackground(result, Color.BLACK);
       clearOutput();
       // initMenus();
 
       // Set labels and icon for Force Field X.
       getStatusLabel().setText("Welcome to the Force Field X Shell.");
       JFrame frame = (JFrame) this.getFrame();
       frame.setTitle("Force Field X Shell");
       URL iconURL = getClass().getClassLoader().getResource("ffx/ui/icons/icon64.png");
       ImageIcon icon = new ImageIcon(iconURL);
       frame.setIconImage(icon.getImage());
       frame.setSize(600, 600);
     } catch (Exception e) {
       logger.warning(" Exception starting up the FFX console.\n" + e);
     }
   }
 
   List<String> getArgs() {
     return new ArrayList<>(args);
   }
 
   /**
    * runFFXScript - Execute a FFX script.
    *
    * @param file    a {@link java.io.File} object.
    * @param argList List of String inputs to the script.
    * @return Returns a reference to the executed script.
    */
   public FFXCommand runFFXScript(File file, List<String> argList) {
     GroovyFileFilter groovyFileFilter = new GroovyFileFilter();
     // Check that the file is a Groovy script.
     if (!groovyFileFilter.accept(file)) {
       // If not, assume its a Python script.
       runNonGroovyScript(file, argList);
       return null;
     }
 
     logger.info(" Executing external Groovy script: " + file.getAbsolutePath() + "\n");
     try {
       before();
       FFXCommand script = null;
       try {
         // Run the file using the current Shell and its Binding.
         Object o = getShell().run(file, argList);
 
         if (o instanceof FFXCommand) {
           script = (FFXCommand) o;
         }
 
         // Do not destroy the system when using the GUI.
         if (headless) {
           if (o instanceof PotentialCommand) {
             ((PotentialCommand) o).destroyPotentials();
           } else if (o instanceof AlgorithmsCommand) {
             ((AlgorithmsCommand) o).destroyPotentials();
           }
         }
       } catch (Exception ex) {
         logger.log(Level.SEVERE, " Uncaught error: FFX is shutting down.\n", ex);
       }
       after();
       return script;
     } catch (Exception e) {
       // Replacing this with a "Multi-Catch" leads to specific Exceptions not present in
       // some versions of Groovy.
       String message = "Error evaluating script.";
       logger.log(Level.WARNING, message, e);
     }
 
     return null;
   }
 
   /**
    * Run a script that is not Groovy (e.g., a Python script).
    *
    * @param file    a {@link java.io.File} object.
    * @param argList List of String inputs to the script.
    */
   public void runNonGroovyScript(File file, List<String> argList) {
     logger.info(" Attempting to execute Polyglot script:\n  " + file.getAbsolutePath() + "\n");
 
     if (logger.isLoggable(Level.FINE)) {
       logger.fine(" Available languages: ");
       try (Engine engine = Engine.create()) {
         Map<String, Language> map = engine.getLanguages();
         for (Map.Entry<String, Language> entry : map.entrySet()) {
           logger.fine("  " + entry.getKey());
         }
       } catch (Exception ex) {
         logger.log(Level.SEVERE, " Uncaught error: FFX is shutting down.\n", ex);
       }
     }
 
     try {
       before();
       String language = Source.findLanguage(file);
       logger.info(" Detected script language: " + language);
       Source source = Source.newBuilder(language, file).build();
       try (Context context = getContext(language)) {
 
         // Get the bindings for the language.
         Value bindings = context.getBindings(language);
         // Use the Polyglot ProxyArray to pass the command line arguments to the script.
         List<Object> objList = new ArrayList<>(argList);
         ProxyArray argArray = ProxyArray.fromList(objList);
         bindings.putMember("args", argArray);
         // Run the file using the current Shell and its Binding.
         Value result = context.eval(source);
         logger.info(" Execution of Polyglot script completed.");
       } catch (Exception ex) {
         logger.log(Level.SEVERE, " Uncaught error: FFX is shutting down.\n", ex);
       }
       after();
     } catch (Exception e) {
       // Replacing this with a "Multi-Catch" leads to specific Exceptions not present in some versions of Groovy.
       String message = "Error evaluating script.";
       logger.log(Level.WARNING, message, e);
     }
   }
 
   /**
    * Create a Polyglot Context for the specified language.
    *
    * @param language a String specifying the language.
    * @return a Polyglot Context.
    */
   private Context getContext(String language) {
     if (language.equalsIgnoreCase("python")) {
       // For Python, try to locate the Graal Python executable.
 
       // The default location is $FFX_HOME/ffx_venv/bin/graalpy.
       String FFX_HOME = System.getProperty("basedir");
       Path graalpy = Paths.get(FFX_HOME, "ffx_venv", "bin", "graalpy");
 
       // Override the default location with the -Dgraalpy=path.to.graalpy option.
       String graalpyString = System.getProperty("graalpy", graalpy.toString());
       graalpy = Paths.get(graalpyString);
       if (graalpy.toFile().exists()) {
         logger.info(" graalpy (-Dgraalpy=path.to.graalpy):             " + graalpy);
         return Context.newBuilder(language).allowAllAccess(true).
             option("python.Executable", graalpyString).
             option("python.PythonPath", ".").build();
       }
     }
     // Fall through to default.
     return Context.newBuilder(language).allowAllAccess(true).build();
   }
 
   /**
    * runFFXScript - Execute a compiled FFX command.
    *
    * @param className a compiled FFX command.
    * @param argList   List of String inputs to the command.
    * @return Returns a reference to the executed command.
    */
   public FFXCommand runFFXScript(Class<? extends FFXCommand> className, List<String> argList) {
     logger.info(" Executing internal command: " + className.getCanonicalName() + "\n");
     try {
       before();
       FFXCommand command = null;
       try {
         // Create a Binding for command line arguments and FFX User Interface variables.
         FFXBinding binding = new FFXBinding();
         binding.setVariable("args", argList);
         initContext(binding);
 
         // Create a new instance of the script and run it.
         command = className.getDeclaredConstructor().newInstance();
         command.setBinding(binding);
         command.run();
 
         // Do not destroy the system when using the GUI.
         if (headless) {
           if (command instanceof PotentialCommand) {
             ((PotentialCommand) command).destroyPotentials();
           } else if (command instanceof AlgorithmsCommand) {
             ((AlgorithmsCommand) command).destroyPotentials();
           }
         }
       } catch (Exception ex) {
         logger.log(Level.SEVERE, " Uncaught error: FFX is shutting down.\n", ex);
       }
       after();
 
       return command;
     } catch (Exception e) {
       // Replacing this with a "Multi-Catch" leads to specific Exceptions not present in
       // some versions of Groovy.
       String message = "Error evaluating script.";
       logger.log(Level.WARNING, message, e);
     }
     return null;
   }
 
   /**
    * returnEnergy
    *
    * @return Current system energy (a double).
    */
   double returnEnergy() {
     if (interrupted) {
       logger.info(" Algorithm interrupted - skipping energy.");
       return 0.0;
     }
     if (terminatableAlgorithm != null) {
       logger.info(" Algorithm already running - skipping energy.");
       return 0.0;
     }
 
     MolecularAssembly active = mainPanel.getHierarchy().getActive();
     if (active != null) {
       ForceFieldEnergy energy = active.getPotentialEnergy();
       if (energy == null) {
         energy = ForceFieldEnergy.energyFactory(active);
         active.setPotential(energy);
       }
       return energy.energy(false, true);
     }
     logger.warning(" Energy could not be calculated");
     return 0.0;
   }
 
   /**
    * minimize
    *
    * @param eps a double.
    * @return a {@link ffx.numerics.Potential} object.
    */
   Potential minimize(double eps) {
     if (interrupted) {
       logger.info(" Algorithm interrupted - skipping minimization.");
       return null;
     }
     if (terminatableAlgorithm != null) {
       logger.info(" Algorithm already running - skipping minimization.");
       return null;
     }
     MolecularAssembly active = mainPanel.getHierarchy().getActive();
     if (active != null) {
       Minimize minimize = new Minimize(active, this);
       terminatableAlgorithm = minimize;
       Potential potential = minimize.minimize(eps);
       terminatableAlgorithm = null;
       return potential;
     } else {
       logger.info(" No active system to minimize.");
     }
     return null;
   }
 
   /**
    * Fix up the "Result: " message, then call the original method.
    *
    * @param string String to ouput.
    * @param style  Style to use.
    */
   void appendOutputNl(String string, Style style) {
     if (interrupted) {
       return;
     }
     if (headless) {
       logger.info(string);
     }
     if (string.equals("Result: ")) {
       string = " Script result: \n";
     } else if (string.equals("groovy> ")) {
       string = " ffx> ";
     }
 
     super.appendOutputNl(string, style);
 
     if (EventQueue.isDispatchThread()) {
       scroll();
     } else {
       SwingUtilities.invokeLater(this::scroll);
     }
   }
 
   /**
    * scroll
    */
   private void scroll() {
     JTextPane output = getOutputArea();
     JSplitPane splitPane = getSplitPane();
     JScrollPane scrollPane = (JScrollPane) splitPane.getBottomComponent();
     JViewport viewport = scrollPane.getViewport();
     Rectangle visibleSize = viewport.getVisibleRect();
     Dimension totalSize = output.getSize();
     Point point = new Point(0, totalSize.height - visibleSize.height);
     viewport.setViewPosition(point);
   }
 
   /**
    * appendOutput
    *
    * @param string a {@link java.lang.String} object.
    * @param style  a {@link javax.swing.text.Style} object.
    */
   private void appendOutput(String string, Style style) {
     if (interrupted) {
       return;
     }
 
     if (headless) {
       logger.info(string);
       return;
     }
 
     super.appendOutput(string, style);
     if (EventQueue.isDispatchThread()) {
       scroll();
     } else {
       SwingUtilities.invokeLater(this::scroll);
     }
   }
 
   /**
    * setMeasurement
    *
    * @param measurement a {@link java.lang.String} object.
    * @param d           a double.
    */
   void setMeasurement(String measurement, double d) {
     try {
       appendOutput(measurement, getOutputStyle());
     } catch (Exception e) {
       String message = "Exception appending measurement to Shell.\n";
       logger.log(Level.WARNING, message, e);
     }
   }
 
   /**
    * sync
    */
   void sync() {
     try {
       setVariable("active", mainPanel.getHierarchy().getActive());
     } catch (Exception e) {
       String message = " Exception syncing shell variables.\n";
       logger.log(Level.WARNING, message, e);
     }
   }
 }