From 609b896aec9358a43e3def39aef5279f2f2c1180 Mon Sep 17 00:00:00 2001
From: Jonas Schaub <44881147+JonasSchaub@users.noreply.github.com>
Date: Mon, 22 Apr 2024 17:46:59 +0200
Subject: [PATCH 1/3] fragmenter instances are now copied to the array in the
 constructor and also always when a new fragmentation step is added; some
 renaming and additional documentation; added a note about pipeline fragmenter
 settings to the tutorial;

---
 Tutorial/MORTAR_Tutorial.pdf                  | Bin 8349713 -> 8350286 bytes
 .../PipelineSettingsViewController.java       | 126 +++++++++++-------
 2 files changed, 76 insertions(+), 50 deletions(-)

diff --git a/Tutorial/MORTAR_Tutorial.pdf b/Tutorial/MORTAR_Tutorial.pdf
index 0b20020bd29db2a382c72c240abd5782ee9baf06..d9d38de968a6a7a85e1f531ce277ce91d8798024 100644
GIT binary patch
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diff --git a/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java b/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
index f034bdce..4c6bff54 100644
--- a/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
+++ b/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
@@ -62,7 +62,7 @@
  */
 public class PipelineSettingsViewController {
     //<editor-fold desc="private final class variables" defaultstate="collapsed">
-    private final StringProperty pipelineName;
+    private final StringProperty pipelineNameProperty;
     /**
      * Stage of the MainView.
      */
@@ -83,7 +83,7 @@ public class PipelineSettingsViewController {
      */
     private Stage pipelineSettingsViewStage;
     /**
-     * Counts the amount of fragmentation algorithms in the pipeline.
+     * Counts the amount of fragmentation algorithms in the pipeline. Used for the row numbers in the GUI.
      */
     private int algorithmCounter;
     /**
@@ -93,11 +93,11 @@ public class PipelineSettingsViewController {
     /**
      * Array of the available fragmentation algorithms.
      */
-    private final IMoleculeFragmenter[] fragmenters;
+    private final IMoleculeFragmenter[] availableFragmentersMasterArray;
     /**
      * Lists of fragmentation algorithms for the pipeline.
      */
-    private List<IMoleculeFragmenter> fragmenterList;
+    private List<IMoleculeFragmenter> selectedPipelineFragmentersList;
     /**
      * Boolean to mark if pipeline fragmentation was started from the dialog.
      */
@@ -107,7 +107,7 @@ public class PipelineSettingsViewController {
      */
     private final boolean isMoleculeDataLoaded;
     /**
-     * Boolean value whether a fragmentation is running.
+     * Boolean value whether a fragmentation is running to disable fragment button if true.
      */
     private final boolean isFragmentationRunning;
     //</editor-fold>
@@ -119,8 +119,9 @@ public class PipelineSettingsViewController {
     private static final Logger LOGGER = Logger.getLogger(PipelineSettingsViewController.class.getName());
     //</editor-fold>
     //
+    //<editor-fold desc="Constructor" defaultstate="collapsed">
     /**
-     * Constructor.
+     * Constructor. Opens the view after initialisations.
      *
      * @param aMainStage Stage of the MainView
      * @param aFragmentationService FragmentationService
@@ -135,18 +136,26 @@ public PipelineSettingsViewController(Stage aMainStage,
                                           IConfiguration aConfiguration) {
         this.mainStage = aMainStage;
         this.algorithmCounter = 0;
+        //to get the existing pipeline from and give the new pipeline to
         this.fragmentationService = aFragmentationService;
-        this.fragmenters = this.fragmentationService.getFragmenters();
-        this.pipelineName = new SimpleStringProperty();
-        this.fragmenterList = new LinkedList<>();
-        // copies pipeline fragmenters from fragmentation service to the internal fragmenter list of this class as initialisation
+        //developers note: this is basically a proxy to make absolutely sure nothing is changed in the fragmentation service
+        this.availableFragmentersMasterArray = new IMoleculeFragmenter[this.fragmentationService.getFragmenters().length];
+        for (int i = 0; i < this.fragmentationService.getFragmenters().length; i++) {
+            this.availableFragmentersMasterArray[i] = this.fragmentationService.getFragmenters()[i].copy();
+        }
+        //value set in showPipelineSettingsView()
+        this.pipelineNameProperty = new SimpleStringProperty();
+        this.selectedPipelineFragmentersList = new LinkedList<>();
+        //copies selected pipeline fragmenters from fragmentation service to the internal fragmenter list of this class
         this.cancelChangesInFragmenterList();
         this.isFragmentationStarted = false;
         this.isMoleculeDataLoaded = isMoleculeDataLoaded;
         this.isFragmentationRunning = isFragmentationRunning;
         this.configuration = aConfiguration;
+        //other variables are initialised here:
         this.showPipelineSettingsView();
     }
+    //</editor-fold>
     //
     //<editor-fold desc="private methods" defaultstate="collapsed">
     /**
@@ -171,7 +180,7 @@ private void showPipelineSettingsView() {
         Platform.runLater(()->{
             this.pipelineSettingsView.addGrid(this.pipelineSettingsViewStage);
             this.addListenerAndBindings();
-            for (IMoleculeFragmenter tmpFragmenter : this.fragmenterList) {
+            for (IMoleculeFragmenter tmpFragmenter : this.selectedPipelineFragmentersList) {
                 this.addNewChoiceRow(tmpFragmenter.getFragmentationAlgorithmDisplayName(), false);
             }
             this.setPipelineName(this.fragmentationService.getPipeliningFragmentationName());
@@ -185,17 +194,18 @@ private void showPipelineSettingsView() {
      */
     private void addListenerAndBindings() {
         //text field binding
-        this.pipelineSettingsView.getTextField().textProperty().bindBidirectional(this.pipelineName);
+        this.pipelineSettingsView.getTextField().textProperty().bindBidirectional(this.pipelineNameProperty);
         //stage close request
         this.pipelineSettingsViewStage.setOnCloseRequest(event -> {
             this.cancelChangesInFragmenterList();
             this.pipelineSettingsViewStage.close();
         });
-        //fragment button
+        //fragment/run button
         this.pipelineSettingsView.getFragmentButton().setOnAction(event -> {
+            //send all changes to fragmentation service but the calling class needs to actually start the fragmentation
             this.isFragmentationStarted = true;
-            this.fragmentationService.setPipeliningFragmentationName(this.pipelineName.get());
-            this.fragmentationService.setPipelineFragmenter(this.fragmenterList.toArray(new IMoleculeFragmenter[0]));
+            this.fragmentationService.setPipeliningFragmentationName(this.pipelineNameProperty.get());
+            this.fragmentationService.setPipelineFragmenter(this.selectedPipelineFragmentersList.toArray(new IMoleculeFragmenter[0]));
             this.pipelineSettingsViewStage.close();
         });
         //cancel button
@@ -205,8 +215,8 @@ private void addListenerAndBindings() {
         });
         //apply button
         this.pipelineSettingsView.getApplyButton().setOnAction(event -> {
-            this.fragmentationService.setPipeliningFragmentationName(this.pipelineName.get());
-            this.fragmentationService.setPipelineFragmenter(this.fragmenterList.toArray(new IMoleculeFragmenter[0]));
+            this.fragmentationService.setPipeliningFragmentationName(this.pipelineNameProperty.get());
+            this.fragmentationService.setPipelineFragmenter(this.selectedPipelineFragmentersList.toArray(new IMoleculeFragmenter[0]));
             this.pipelineSettingsViewStage.close();
         });
         //default button
@@ -214,37 +224,39 @@ private void addListenerAndBindings() {
     }
     //
     /**
-     * Adds a new row to the pipeline settings view, which allows to add a new fragmentation algorithms. ComboBox is
+     * Adds a new row to the pipeline settings view, which allows to add a new fragmentation algorithm. ComboBox is
      * initially set to fragmentation algorithm corresponding to the given display name.
      *
-     * @param aFragmenterDisplayName display name of Fragmenter to initially set ComboBox
+     * @param aFragmenterDisplayName display name of Fragmenter to initially set ComboBox; if null, the combo box will
+     *                               just display a prompt text
      * @param anUpdateFragmentersList whether the internal fragmenters list should be updated accordingly, e.g. false when
      *                                pipeline settings view is constructed for initial display and true when the user adds
-     *                                a new row using the "+" button
+     *                                a new row using the "+" button; only used when first param is not null
      */
     private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFragmentersList) {
         ComboBox<String> tmpComboBox = new ComboBox<>();
-        for (IMoleculeFragmenter tmpFragmenter : this.fragmenters) {
+        for (IMoleculeFragmenter tmpFragmenter : this.availableFragmentersMasterArray) {
             tmpComboBox.getItems().add(tmpFragmenter.getFragmentationAlgorithmDisplayName());
         }
+        //remains if given fragmenter name is null
         tmpComboBox.setPromptText(Message.get("PipelineSettingsView.comboBox.promptText"));
         tmpComboBox.setOnAction(anActionEvent -> {
-            Object tmpSelectedFragmenterString = tmpComboBox.getSelectionModel().getSelectedItem();
+            String tmpSelectedFragmenterDisplayName = tmpComboBox.getSelectionModel().getSelectedItem();
             int tmpIndex = GridPane.getRowIndex(tmpComboBox) - 1;
-            for (IMoleculeFragmenter tmpFragmenter : this.fragmenters) {
-                if (tmpSelectedFragmenterString.equals(tmpFragmenter.getFragmentationAlgorithmDisplayName())) {
+            for (IMoleculeFragmenter tmpFragmenter : this.availableFragmentersMasterArray) {
+                if (tmpSelectedFragmenterDisplayName.equals(tmpFragmenter.getFragmentationAlgorithmDisplayName())) {
                     // will not work cause size of list is set - why not, it is in case a fragmenter that has already been set is changed
-                    if (this.fragmenterList.size() > tmpIndex) {
-                        this.fragmenterList.set(tmpIndex, Arrays.stream(this.fragmenters)
-                                .filter(x -> x.getFragmentationAlgorithmDisplayName().equals(tmpSelectedFragmenterString)).findFirst().orElse(null));
+                    if (this.selectedPipelineFragmentersList.size() > tmpIndex) {
+                        this.selectedPipelineFragmentersList.set(tmpIndex, Arrays.stream(this.availableFragmentersMasterArray)
+                                .filter(x -> x.getFragmentationAlgorithmDisplayName().equals(tmpSelectedFragmenterDisplayName)).findFirst().get().copy());
                     } else {
-                        this.fragmenterList.add(Arrays.stream(this.fragmenters)
-                                .filter(x -> x.getFragmentationAlgorithmDisplayName().equals(tmpSelectedFragmenterString)).findFirst().orElse(null));
+                        this.selectedPipelineFragmentersList.add(Arrays.stream(this.availableFragmentersMasterArray)
+                                .filter(x -> x.getFragmentationAlgorithmDisplayName().equals(tmpSelectedFragmenterDisplayName)).findFirst().get().copy());
                     }
                     break;
                 }
             }
-            if (this.fragmenterList.contains(null)) {
+            if (this.selectedPipelineFragmentersList.contains(null)) {
                 PipelineSettingsViewController.LOGGER.log(Level.SEVERE, "Error in pipeline fragmenter list, it contains null");
                 throw new IllegalArgumentException("fragmenter list for pipeline must not contain null");
             }
@@ -253,14 +265,14 @@ private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFrag
             //does not trigger the action defined above
             tmpComboBox.getSelectionModel().select(aFragmenterDisplayName);
             if (anUpdateFragmentersList) {
-                for (IMoleculeFragmenter tmpFragmenter : this.fragmenters) {
+                for (IMoleculeFragmenter tmpFragmenter : this.availableFragmentersMasterArray) {
                     if (aFragmenterDisplayName.equals(tmpFragmenter.getFragmentationAlgorithmDisplayName())) {
-                        this.fragmenterList.add(Arrays.stream(this.fragmenters).filter(x ->
-                                x.getFragmentationAlgorithmDisplayName().equals(aFragmenterDisplayName)).findFirst().orElse(null));
+                        this.selectedPipelineFragmentersList.add(Arrays.stream(this.availableFragmentersMasterArray).filter(x ->
+                                x.getFragmentationAlgorithmDisplayName().equals(aFragmenterDisplayName)).findFirst().get().copy());
                         break;
                     }
                 }
-                if (this.fragmenterList.contains(null)) {
+                if (this.selectedPipelineFragmentersList.contains(null)) {
                     PipelineSettingsViewController.LOGGER.log(Level.SEVERE, "Error in pipeline fragmenter list, it contains null");
                     throw new IllegalArgumentException("fragmenter list for pipeline must not contain null");
                 }
@@ -283,14 +295,20 @@ private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFrag
         tmpFragmenterSettingsButton.setOnAction(anActionEvent -> {
             int tmpFragmenterListIndex = GridPane.getRowIndex(tmpFragmenterSettingsButton) - 1;
             IMoleculeFragmenter[] tmpArray = new IMoleculeFragmenter[1];
-            tmpArray[0] = this.fragmenterList.get(tmpFragmenterListIndex);
-            FragmentationSettingsViewController tmpFragmentationSettingsViewController
-                    = new FragmentationSettingsViewController(this.pipelineSettingsViewStage, tmpArray, this.fragmenterList.get(tmpFragmenterListIndex).getFragmentationAlgorithmDisplayName(), this.configuration);
+            tmpArray[0] = this.selectedPipelineFragmentersList.get(tmpFragmenterListIndex);
+            FragmentationSettingsViewController tmpFragmentationSettingsViewController = new FragmentationSettingsViewController(
+                    this.pipelineSettingsViewStage,
+                    tmpArray,
+                    this.selectedPipelineFragmentersList.get(tmpFragmenterListIndex).getFragmentationAlgorithmDisplayName(),
+                    this.configuration);
         });
         Label tmpLabel = new Label(String.valueOf(++this.algorithmCounter));
         //remove removeButton from upper Row
         if (this.algorithmCounter > 1) {
-            this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> node instanceof Button button && (GridPane.getRowIndex(node) == this.algorithmCounter - 1) && (button).getText().equals("-") );
+            this.pipelineSettingsView.getGridPane().getChildren().removeIf(node ->
+                    node instanceof Button button
+                            && (GridPane.getRowIndex(node) == this.algorithmCounter - 1)
+                            && (button).getText().equals("-"));
         }
         //remove addButton
         this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) == this.algorithmCounter);
@@ -320,7 +338,8 @@ private void addAddRowButton(int aRowNumber) {
         tmpAddButton.setMinWidth(GuiDefinitions.GUI_PIPELINE_SETTINGS_VIEW_BUTTON_WIDTH_VALUE);
         tmpAddButton.setPrefWidth(GuiDefinitions.GUI_PIPELINE_SETTINGS_VIEW_BUTTON_WIDTH_VALUE);
         tmpAddButton.setMaxWidth(GuiDefinitions.GUI_PIPELINE_SETTINGS_VIEW_BUTTON_WIDTH_VALUE);
-        tmpAddButton.setOnAction(anActionEvent -> this.addNewChoiceRow(this.fragmentationService.getSelectedFragmenter().getFragmentationAlgorithmDisplayName(), true));
+        tmpAddButton.setOnAction(anActionEvent ->
+                this.addNewChoiceRow(this.fragmentationService.getSelectedFragmenter().getFragmentationAlgorithmDisplayName(), true));
         this.pipelineSettingsView.addAddRowButton(tmpAddButton, aRowNumber);
     }
     //
@@ -350,7 +369,7 @@ private void addRemoveRowButton(int aRowNumber) {
             this.addAddRowButton(tmpRowIndex);
             //
             this.algorithmCounter--;
-            this.fragmenterList.removeLast();
+            this.selectedPipelineFragmentersList.removeLast();
             if (this.algorithmCounter > 1) {
                 this.addRemoveRowButton(this.algorithmCounter);
             }
@@ -359,18 +378,22 @@ private void addRemoveRowButton(int aRowNumber) {
     }
     //
     /**
-     * Cancels changes that are made in the fragmenter list.
+     * Cancels changes that are made in the fragmenter list. If there is no set pipeline available in the fragmentation
+     * service, a copy of the selected fragmenter is used to build the new pipeline. Otherwise, the pipeline fragmenters
+     * from the fragmentation service are copied to the displayed pipeline. The GUI is not(!) updated, neither is
+     * the algorithm counter. Method to be used for initial synchronisation with the fragmentation service at
+     * opening of the dialog and if the changes made in the dialog should be cancelled (and the dialog closed).
      */
     private void cancelChangesInFragmenterList() {
         if (this.fragmentationService.getPipelineFragmenter() == null || this.fragmentationService.getPipelineFragmenter().length < 1) {
             try {
-                this.fragmenterList.add(this.fragmentationService.getSelectedFragmenter().copy());
+                this.selectedPipelineFragmentersList.add(this.fragmentationService.getSelectedFragmenter().copy());
             } catch (Exception anException) {
                 PipelineSettingsViewController.LOGGER.log(Level.SEVERE, anException.toString(), anException);
             }
         } else {
             for (IMoleculeFragmenter tmpFragmenter : this.fragmentationService.getPipelineFragmenter()) {
-                this.fragmenterList.add(tmpFragmenter.copy());
+                this.selectedPipelineFragmentersList.add(tmpFragmenter.copy());
             }
         }
     }
@@ -388,11 +411,14 @@ private void reset() {
             //add addButton
             this.addAddRowButton(2);
         }
-        this.fragmenterList = new LinkedList<>();
-        this.algorithmCounter = 1;
-        ComboBox<String> tmpBox = (ComboBox<String>) this.pipelineSettingsView.getGridPane().getChildren().stream().filter(node -> GridPane.getRowIndex(node) == 1 && (node instanceof ComboBox)).findFirst().orElse(null);
+        this.selectedPipelineFragmentersList = new LinkedList<>();
+        this.algorithmCounter = 0;
+        ComboBox<String> tmpBox = (ComboBox<String>) this.pipelineSettingsView.getGridPane().getChildren().stream().filter(node ->
+                GridPane.getRowIndex(node) == 1 && (node instanceof ComboBox)).findFirst().orElse(null);
         if (tmpBox != null) {
             tmpBox.getSelectionModel().select(this.fragmentationService.getSelectedFragmenter().getFragmentationAlgorithmDisplayName());
+            this.selectedPipelineFragmentersList.add(this.fragmentationService.getSelectedFragmenter().copy());
+            this.algorithmCounter = 1;
         }
     }
     //</editor-fold>
@@ -404,7 +430,7 @@ private void reset() {
      * @return StringProperty
      */
     public StringProperty pipelineNameProperty() {
-        return this.pipelineName;
+        return this.pipelineNameProperty;
     }
     //
     /**
@@ -413,7 +439,7 @@ public StringProperty pipelineNameProperty() {
      * @return String pipeline name
      */
     public String getPipelineName() {
-        return this.pipelineName.get();
+        return this.pipelineNameProperty.get();
     }
     //
     /**
@@ -422,7 +448,7 @@ public String getPipelineName() {
      * @param aName String
      */
     public void setPipelineName(String aName) {
-        this.pipelineName.set(aName);
+        this.pipelineNameProperty.set(aName);
     }
     //
     /**
@@ -431,7 +457,7 @@ public void setPipelineName(String aName) {
      * @return true if fragmentation is started
      */
     public boolean isFragmentationStarted() {
-        return isFragmentationStarted;
+        return this.isFragmentationStarted;
     }
     //</editor-fold>
 }

From ef569f14a6776d8cd1448df1b8c97ae49e66d8b7 Mon Sep 17 00:00:00 2001
From: Jonas Schaub <44881147+JonasSchaub@users.noreply.github.com>
Date: Tue, 23 Apr 2024 15:30:05 +0200
Subject: [PATCH 2/3] Restructuring and simplification of the code;

---
 .../PipelineSettingsViewController.java       | 229 ++++++++++--------
 .../mortar/message/Message_en_GB.properties   |   2 +
 2 files changed, 124 insertions(+), 107 deletions(-)

diff --git a/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java b/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
index 4c6bff54..6449e468 100644
--- a/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
+++ b/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
@@ -31,6 +31,7 @@
 import de.unijena.cheminf.mortar.gui.views.PipelineSettingsView;
 import de.unijena.cheminf.mortar.message.Message;
 import de.unijena.cheminf.mortar.model.fragmentation.FragmentationService;
+import de.unijena.cheminf.mortar.model.fragmentation.algorithm.ErtlFunctionalGroupsFinderFragmenter;
 import de.unijena.cheminf.mortar.model.fragmentation.algorithm.IMoleculeFragmenter;
 
 import javafx.application.Platform;
@@ -48,7 +49,6 @@
 import javafx.stage.Modality;
 import javafx.stage.Stage;
 
-import java.util.Arrays;
 import java.util.LinkedList;
 import java.util.List;
 import java.util.logging.Level;
@@ -71,6 +71,22 @@ public class PipelineSettingsViewController {
      * Configuration class to read resource file paths from.
      */
     private final IConfiguration configuration;
+    /**
+     * Service for fragmentation, controls the process of a fragmentation.
+     */
+    private final FragmentationService fragmentationService;
+    /**
+     * Boolean value to enable fragment button if molecules are loaded.
+     */
+    private final boolean isMoleculeDataLoaded;
+    /**
+     * Boolean value whether a fragmentation is running to disable fragment button if true.
+     */
+    private final boolean isFragmentationRunning;
+    /**
+     * Lists of fragmentation algorithms for the pipeline.
+     */
+    private final List<IMoleculeFragmenter> selectedPipelineFragmentersList;
     //</editor-fold>
     //
     //<editor-fold desc="private class variables" defaultstate="collapsed">
@@ -83,33 +99,15 @@ public class PipelineSettingsViewController {
      */
     private Stage pipelineSettingsViewStage;
     /**
-     * Counts the amount of fragmentation algorithms in the pipeline. Used for the row numbers in the GUI.
+     * Counts the fragmentation algorithms in the pipeline. Used for the row numbers in the GUI (starting at 1).
+     * Cannot easily be replaced by a selectedPipelineFragmentersList.size() call because of the initial build up of
+     * the dialog at initial display.
      */
     private int algorithmCounter;
-    /**
-     * Service for fragmentation, controls the process of a fragmentation.
-     */
-    private final FragmentationService fragmentationService;
-    /**
-     * Array of the available fragmentation algorithms.
-     */
-    private final IMoleculeFragmenter[] availableFragmentersMasterArray;
-    /**
-     * Lists of fragmentation algorithms for the pipeline.
-     */
-    private List<IMoleculeFragmenter> selectedPipelineFragmentersList;
     /**
      * Boolean to mark if pipeline fragmentation was started from the dialog.
      */
     private boolean isFragmentationStarted;
-    /**
-     * Boolean value to enable fragment button if molecules are loaded.
-     */
-    private final boolean isMoleculeDataLoaded;
-    /**
-     * Boolean value whether a fragmentation is running to disable fragment button if true.
-     */
-    private final boolean isFragmentationRunning;
     //</editor-fold>
     //
     //<editor-fold desc="private static final class variables" defaultstate="collapsed">
@@ -124,7 +122,8 @@ public class PipelineSettingsViewController {
      * Constructor. Opens the view after initialisations.
      *
      * @param aMainStage Stage of the MainView
-     * @param aFragmentationService FragmentationService
+     * @param aFragmentationService FragmentationService to get existing pipeline from and forward new pipeline to and also
+     *                              to get the available fragmenters from
      * @param isMoleculeDataLoaded boolean whether molecule data is loaded and hence pipeline could be executed
      * @param isFragmentationRunning boolean whether fragmentation is running
      * @param aConfiguration configuration instance to read resource file paths from
@@ -136,15 +135,8 @@ public PipelineSettingsViewController(Stage aMainStage,
                                           IConfiguration aConfiguration) {
         this.mainStage = aMainStage;
         this.algorithmCounter = 0;
-        //to get the existing pipeline from and give the new pipeline to
         this.fragmentationService = aFragmentationService;
-        //developers note: this is basically a proxy to make absolutely sure nothing is changed in the fragmentation service
-        this.availableFragmentersMasterArray = new IMoleculeFragmenter[this.fragmentationService.getFragmenters().length];
-        for (int i = 0; i < this.fragmentationService.getFragmenters().length; i++) {
-            this.availableFragmentersMasterArray[i] = this.fragmentationService.getFragmenters()[i].copy();
-        }
-        //value set in showPipelineSettingsView()
-        this.pipelineNameProperty = new SimpleStringProperty();
+        this.pipelineNameProperty = new SimpleStringProperty(this.fragmentationService.getPipeliningFragmentationName());
         this.selectedPipelineFragmentersList = new LinkedList<>();
         //copies selected pipeline fragmenters from fragmentation service to the internal fragmenter list of this class
         this.cancelChangesInFragmenterList();
@@ -177,10 +169,11 @@ private void showPipelineSettingsView() {
                 this.configuration.getProperty("mortar.imagesFolder")
                         + this.configuration.getProperty("mortar.logo.icon.name")).toExternalForm();
         this.pipelineSettingsViewStage.getIcons().add(new Image(tmpIconURL));
-        Platform.runLater(()->{
+        Platform.runLater(() -> {
             this.pipelineSettingsView.addGrid(this.pipelineSettingsViewStage);
             this.addListenerAndBindings();
             for (IMoleculeFragmenter tmpFragmenter : this.selectedPipelineFragmentersList) {
+                //update only the GUI, not the internal pipeline fragmenter list, hence false as 2nd param
                 this.addNewChoiceRow(tmpFragmenter.getFragmentationAlgorithmDisplayName(), false);
             }
             this.setPipelineName(this.fragmentationService.getPipeliningFragmentationName());
@@ -197,6 +190,7 @@ private void addListenerAndBindings() {
         this.pipelineSettingsView.getTextField().textProperty().bindBidirectional(this.pipelineNameProperty);
         //stage close request
         this.pipelineSettingsViewStage.setOnCloseRequest(event -> {
+            //note: view and controller are right now discarded after close; so this is not really necessary...
             this.cancelChangesInFragmenterList();
             this.pipelineSettingsViewStage.close();
         });
@@ -210,6 +204,7 @@ private void addListenerAndBindings() {
         });
         //cancel button
         this.pipelineSettingsView.getCancelButton().setOnAction(event -> {
+            //note: view and controller are right now discarded after close; so this is not really necessary...
             this.cancelChangesInFragmenterList();
             this.pipelineSettingsViewStage.close();
         });
@@ -234,50 +229,57 @@ private void addListenerAndBindings() {
      *                                a new row using the "+" button; only used when first param is not null
      */
     private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFragmentersList) {
-        ComboBox<String> tmpComboBox = new ComboBox<>();
-        for (IMoleculeFragmenter tmpFragmenter : this.availableFragmentersMasterArray) {
-            tmpComboBox.getItems().add(tmpFragmenter.getFragmentationAlgorithmDisplayName());
-        }
-        //remains if given fragmenter name is null
-        tmpComboBox.setPromptText(Message.get("PipelineSettingsView.comboBox.promptText"));
-        tmpComboBox.setOnAction(anActionEvent -> {
-            String tmpSelectedFragmenterDisplayName = tmpComboBox.getSelectionModel().getSelectedItem();
-            int tmpIndex = GridPane.getRowIndex(tmpComboBox) - 1;
-            for (IMoleculeFragmenter tmpFragmenter : this.availableFragmentersMasterArray) {
-                if (tmpSelectedFragmenterDisplayName.equals(tmpFragmenter.getFragmentationAlgorithmDisplayName())) {
-                    // will not work cause size of list is set - why not, it is in case a fragmenter that has already been set is changed
-                    if (this.selectedPipelineFragmentersList.size() > tmpIndex) {
-                        this.selectedPipelineFragmentersList.set(tmpIndex, Arrays.stream(this.availableFragmentersMasterArray)
-                                .filter(x -> x.getFragmentationAlgorithmDisplayName().equals(tmpSelectedFragmenterDisplayName)).findFirst().get().copy());
-                    } else {
-                        this.selectedPipelineFragmentersList.add(Arrays.stream(this.availableFragmentersMasterArray)
-                                .filter(x -> x.getFragmentationAlgorithmDisplayName().equals(tmpSelectedFragmenterDisplayName)).findFirst().get().copy());
-                    }
-                    break;
-                }
-            }
-            if (this.selectedPipelineFragmentersList.contains(null)) {
-                PipelineSettingsViewController.LOGGER.log(Level.SEVERE, "Error in pipeline fragmenter list, it contains null");
-                throw new IllegalArgumentException("fragmenter list for pipeline must not contain null");
-            }
-        });
-        if (aFragmenterDisplayName != null) {
+        ComboBox<String> tmpComboBox = this.newFragmenterComboBox();
+        if (aFragmenterDisplayName == null) {
+            tmpComboBox.setPromptText(Message.get("PipelineSettingsView.comboBox.promptText"));
+        } else {
             //does not trigger the action defined above
             tmpComboBox.getSelectionModel().select(aFragmenterDisplayName);
+            boolean tmpIsFragmenterFound = false;
             if (anUpdateFragmentersList) {
-                for (IMoleculeFragmenter tmpFragmenter : this.availableFragmentersMasterArray) {
+                for (IMoleculeFragmenter tmpFragmenter : this.fragmentationService.getFragmenters()) {
                     if (aFragmenterDisplayName.equals(tmpFragmenter.getFragmentationAlgorithmDisplayName())) {
-                        this.selectedPipelineFragmentersList.add(Arrays.stream(this.availableFragmentersMasterArray).filter(x ->
-                                x.getFragmentationAlgorithmDisplayName().equals(aFragmenterDisplayName)).findFirst().get().copy());
+                        this.selectedPipelineFragmentersList.add(tmpFragmenter.copy());
+                        tmpIsFragmenterFound = true;
                         break;
                     }
                 }
-                if (this.selectedPipelineFragmentersList.contains(null)) {
-                    PipelineSettingsViewController.LOGGER.log(Level.SEVERE, "Error in pipeline fragmenter list, it contains null");
+                if (!tmpIsFragmenterFound) {
+                    PipelineSettingsViewController.LOGGER.log(Level.SEVERE, () -> String.format("Error in pipeline fragmenter list, " +
+                            "cannot find fragmenter with display name %s.", aFragmenterDisplayName));
                     throw new IllegalArgumentException("fragmenter list for pipeline must not contain null");
                 }
             }
         }
+        Button tmpFragmenterSettingsButton = this.newFragmenterSettingsButton(tmpComboBox);
+        Label tmpLabel = new Label(String.valueOf(++this.algorithmCounter));
+        //remove removeButton from upper Row
+        if (this.algorithmCounter > 1) {
+            this.pipelineSettingsView.getGridPane().getChildren().removeIf(node ->
+                    node instanceof Button button
+                            && (GridPane.getRowIndex(node) == this.algorithmCounter - 1)
+                            && (button).getText().equals(Message.get("PipelineSettingsView.removeRowButton.text")));
+        }
+        //remove addButton (it is alone in the row until this point)
+        this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) == this.algorithmCounter);
+        //add new content to row
+        this.pipelineSettingsView.addAlgorithmChoiceRow(tmpLabel, tmpComboBox, tmpFragmenterSettingsButton, this.algorithmCounter);
+        //add new remove button to row
+        if (this.algorithmCounter > 1) {
+            this.addRemoveRowButton(this.algorithmCounter);
+        }
+        //add new add button to next row, +1 cause of next row
+        this.addAddRowButton(this.algorithmCounter + 1);
+    }
+    //
+    /**
+     * Creates a new gear button that opens the fragmenter settings. It will be disabled if the selected item of the
+     * given combo box is null.
+     *
+     * @param aComboBox to bind the button's disable property to
+     * @return the new button
+     */
+    private Button newFragmenterSettingsButton(ComboBox<String> aComboBox) {
         Button tmpFragmenterSettingsButton = new Button();
         tmpFragmenterSettingsButton.setTooltip(GuiUtil.createTooltip(Message.get("PipelineSettingsView.settingButton.toolTip")));
         String tmpIconURL = this.getClass().getClassLoader().getResource(
@@ -290,7 +292,7 @@ private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFrag
         tmpFragmenterSettingsButton.setMinWidth(GuiDefinitions.GUI_PIPELINE_SETTINGS_VIEW_BUTTON_WIDTH_VALUE);
         tmpFragmenterSettingsButton.setPrefWidth(GuiDefinitions.GUI_PIPELINE_SETTINGS_VIEW_BUTTON_WIDTH_VALUE);
         tmpFragmenterSettingsButton.setMaxWidth(GuiDefinitions.GUI_PIPELINE_SETTINGS_VIEW_BUTTON_WIDTH_VALUE);
-        BooleanBinding tmpBooleanBinding = Bindings.isNull(tmpComboBox.getSelectionModel().selectedItemProperty());
+        BooleanBinding tmpBooleanBinding = Bindings.isNull(aComboBox.getSelectionModel().selectedItemProperty());
         tmpFragmenterSettingsButton.disableProperty().bind(tmpBooleanBinding);
         tmpFragmenterSettingsButton.setOnAction(anActionEvent -> {
             int tmpFragmenterListIndex = GridPane.getRowIndex(tmpFragmenterSettingsButton) - 1;
@@ -302,24 +304,42 @@ private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFrag
                     this.selectedPipelineFragmentersList.get(tmpFragmenterListIndex).getFragmentationAlgorithmDisplayName(),
                     this.configuration);
         });
-        Label tmpLabel = new Label(String.valueOf(++this.algorithmCounter));
-        //remove removeButton from upper Row
-        if (this.algorithmCounter > 1) {
-            this.pipelineSettingsView.getGridPane().getChildren().removeIf(node ->
-                    node instanceof Button button
-                            && (GridPane.getRowIndex(node) == this.algorithmCounter - 1)
-                            && (button).getText().equals("-"));
-        }
-        //remove addButton
-        this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) == this.algorithmCounter);
-        //add new content to row
-        this.pipelineSettingsView.addAlgorithmChoiceRow(tmpLabel, tmpComboBox, tmpFragmenterSettingsButton, this.algorithmCounter);
-        //add new remove button to row
-        if (this.algorithmCounter > 1) {
-            this.addRemoveRowButton(this.algorithmCounter);
+        return tmpFragmenterSettingsButton;
+    }
+    //
+    /**
+     * Creates a new combo box for choosing a pipeline fragmenter for a specific step.
+     *
+     * @return the new combo box
+     */
+    private ComboBox<String> newFragmenterComboBox() {
+        ComboBox<String> tmpComboBox = new ComboBox<>();
+        for (IMoleculeFragmenter tmpFragmenter : this.fragmentationService.getFragmenters()) {
+            tmpComboBox.getItems().add(tmpFragmenter.getFragmentationAlgorithmDisplayName());
         }
-        //add new add button to next row
-        this.addAddRowButton(this.algorithmCounter + 1); //+1 cause of next row
+        tmpComboBox.setOnAction(anActionEvent -> {
+            String tmpSelectedFragmenterDisplayName = tmpComboBox.getSelectionModel().getSelectedItem();
+            //grid pane row index starts at 1, index of fragmenters list starts at 0
+            int tmpIndexInList = GridPane.getRowIndex(tmpComboBox) - 1;
+            boolean tmpIsFragmenterFound = false;
+            for (IMoleculeFragmenter tmpFragmenter : this.fragmentationService.getFragmenters()) {
+                if (tmpSelectedFragmenterDisplayName.equals(tmpFragmenter.getFragmentationAlgorithmDisplayName())) {
+                    if (this.selectedPipelineFragmentersList.size() > tmpIndexInList) {
+                        this.selectedPipelineFragmentersList.set(tmpIndexInList, tmpFragmenter.copy());
+                    } else {
+                        this.selectedPipelineFragmentersList.add(tmpFragmenter.copy());
+                    }
+                    tmpIsFragmenterFound = true;
+                    break;
+                }
+            }
+            if (!tmpIsFragmenterFound) {
+                PipelineSettingsViewController.LOGGER.log(Level.SEVERE, String.format("Error in pipeline fragmenter list, " +
+                        "cannot find fragmenter with display name %s.", tmpSelectedFragmenterDisplayName));
+                throw new IllegalArgumentException("fragmenter list for pipeline must not contain null");
+            }
+        });
+        return tmpComboBox;
     }
     //
     /**
@@ -330,7 +350,7 @@ private void addNewChoiceRow(String aFragmenterDisplayName, boolean anUpdateFrag
     private void addAddRowButton(int aRowNumber) {
         Button tmpAddButton = new Button();
         tmpAddButton.setTooltip(GuiUtil.createTooltip(Message.get("PipelineSettingsView.addNewRowButton.toolTip")));
-        tmpAddButton.setText("+");
+        tmpAddButton.setText(Message.get("PipelineSettingsView.addNewRowButton.text"));
         tmpAddButton.setStyle("-fx-font-weight: bold");
         tmpAddButton.setMinHeight(GuiDefinitions.GUI_BUTTON_HEIGHT_VALUE);
         tmpAddButton.setPrefHeight(GuiDefinitions.GUI_BUTTON_HEIGHT_VALUE);
@@ -351,7 +371,7 @@ private void addAddRowButton(int aRowNumber) {
     private void addRemoveRowButton(int aRowNumber) {
         Button tmpRemoveButton = new Button();
         tmpRemoveButton.setTooltip(GuiUtil.createTooltip(Message.get("PipelineSettingsView.removeRowButton.toolTip")));
-        tmpRemoveButton.setText("-");
+        tmpRemoveButton.setText(Message.get("PipelineSettingsView.removeRowButton.text"));
         tmpRemoveButton.setStyle("-fx-font-weight: bold");
         tmpRemoveButton.setMinHeight(GuiDefinitions.GUI_BUTTON_HEIGHT_VALUE);
         tmpRemoveButton.setPrefHeight(GuiDefinitions.GUI_BUTTON_HEIGHT_VALUE);
@@ -367,7 +387,6 @@ private void addRemoveRowButton(int aRowNumber) {
             this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) == tmpRowIndex);
             //add addButton
             this.addAddRowButton(tmpRowIndex);
-            //
             this.algorithmCounter--;
             this.selectedPipelineFragmentersList.removeLast();
             if (this.algorithmCounter > 1) {
@@ -385,16 +404,24 @@ private void addRemoveRowButton(int aRowNumber) {
      * opening of the dialog and if the changes made in the dialog should be cancelled (and the dialog closed).
      */
     private void cancelChangesInFragmenterList() {
-        if (this.fragmentationService.getPipelineFragmenter() == null || this.fragmentationService.getPipelineFragmenter().length < 1) {
+        this.selectedPipelineFragmentersList.clear();
+        if (this.fragmentationService.getPipelineFragmenter() != null || this.fragmentationService.getPipelineFragmenter().length >= 1) {
+            for (IMoleculeFragmenter tmpFragmenter : this.fragmentationService.getPipelineFragmenter()) {
+                try {
+                    this.selectedPipelineFragmentersList.add(tmpFragmenter.copy());
+                } catch (Exception anException) {
+                    PipelineSettingsViewController.LOGGER.log(Level.SEVERE, anException.toString(), anException);
+                }
+            }
+        } else {
             try {
                 this.selectedPipelineFragmentersList.add(this.fragmentationService.getSelectedFragmenter().copy());
             } catch (Exception anException) {
                 PipelineSettingsViewController.LOGGER.log(Level.SEVERE, anException.toString(), anException);
             }
-        } else {
-            for (IMoleculeFragmenter tmpFragmenter : this.fragmentationService.getPipelineFragmenter()) {
-                this.selectedPipelineFragmentersList.add(tmpFragmenter.copy());
-            }
+        }
+        if (this.selectedPipelineFragmentersList.isEmpty()) {
+            this.selectedPipelineFragmentersList.add(new ErtlFunctionalGroupsFinderFragmenter());
         }
     }
     //
@@ -403,23 +430,11 @@ private void cancelChangesInFragmenterList() {
      */
     private void reset() {
         this.setPipelineName("");
-        for (int i = 0; i < this.pipelineSettingsView.getGridPane().getChildren().size(); i++) {
-            //remove addButton
-            this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) == 2);
-            //remove complete row content
-            this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) > 1);
-            //add addButton
-            this.addAddRowButton(2);
-        }
-        this.selectedPipelineFragmentersList = new LinkedList<>();
+        //remove complete row content
+        this.pipelineSettingsView.getGridPane().getChildren().removeIf(node -> GridPane.getRowIndex(node) > 0);
+        this.selectedPipelineFragmentersList.clear();
         this.algorithmCounter = 0;
-        ComboBox<String> tmpBox = (ComboBox<String>) this.pipelineSettingsView.getGridPane().getChildren().stream().filter(node ->
-                GridPane.getRowIndex(node) == 1 && (node instanceof ComboBox)).findFirst().orElse(null);
-        if (tmpBox != null) {
-            tmpBox.getSelectionModel().select(this.fragmentationService.getSelectedFragmenter().getFragmentationAlgorithmDisplayName());
-            this.selectedPipelineFragmentersList.add(this.fragmentationService.getSelectedFragmenter().copy());
-            this.algorithmCounter = 1;
-        }
+        this.addNewChoiceRow(this.fragmentationService.getSelectedFragmenterDisplayName(), true);
     }
     //</editor-fold>
     //
diff --git a/src/main/resources/de/unijena/cheminf/mortar/message/Message_en_GB.properties b/src/main/resources/de/unijena/cheminf/mortar/message/Message_en_GB.properties
index 9b5527da..052911ea 100644
--- a/src/main/resources/de/unijena/cheminf/mortar/message/Message_en_GB.properties
+++ b/src/main/resources/de/unijena/cheminf/mortar/message/Message_en_GB.properties
@@ -231,8 +231,10 @@ PipelineSettingsView.applyButton.toolTip = Applies changes and closes window
 PipelineSettingsView.textField.promptText = Pipeline Name
 PipelineSettingsView.comboBox.promptText = Choose fragmentation algorithm
 PipelineSettingsView.settingButton.toolTip = Fragmenter settings
+PipelineSettingsView.removeRowButton.text = -
 PipelineSettingsView.removeRowButton.toolTip = Remove
 PipelineSettingsView.addNewRowButton.toolTip = Add
+PipelineSettingsView.addNewRowButton.text = +
 ##HistogramView##
 HistogramView.title = Histogram
 HistogramView.cancelButton.text = Close

From 96e7fa46d73eba9eac7a006a234f25b5311e87b9 Mon Sep 17 00:00:00 2001
From: Jonas Schaub <44881147+JonasSchaub@users.noreply.github.com>
Date: Wed, 24 Apr 2024 10:33:29 +0200
Subject: [PATCH 3/3] Replaced default Ertl fragmenter with copy of first
 fragmenter in the array of available fragmenters;

---
 .../mortar/controller/PipelineSettingsViewController.java      | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java b/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
index 6449e468..af24f944 100644
--- a/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
+++ b/src/main/java/de/unijena/cheminf/mortar/controller/PipelineSettingsViewController.java
@@ -31,7 +31,6 @@
 import de.unijena.cheminf.mortar.gui.views.PipelineSettingsView;
 import de.unijena.cheminf.mortar.message.Message;
 import de.unijena.cheminf.mortar.model.fragmentation.FragmentationService;
-import de.unijena.cheminf.mortar.model.fragmentation.algorithm.ErtlFunctionalGroupsFinderFragmenter;
 import de.unijena.cheminf.mortar.model.fragmentation.algorithm.IMoleculeFragmenter;
 
 import javafx.application.Platform;
@@ -421,7 +420,7 @@ private void cancelChangesInFragmenterList() {
             }
         }
         if (this.selectedPipelineFragmentersList.isEmpty()) {
-            this.selectedPipelineFragmentersList.add(new ErtlFunctionalGroupsFinderFragmenter());
+            this.selectedPipelineFragmentersList.add(this.fragmentationService.getFragmenters()[0].copy());
         }
     }
     //