import java.awt.event.ActionEvent;
import java.awt.event.ActionListener;
import java.awt.event.ItemEvent;
+import java.io.File;
import java.util.ArrayList;
import java.util.Collection;
import java.util.HashSet;
+import java.util.LinkedHashMap;
import java.util.LinkedHashSet;
import java.util.List;
import java.util.Locale;
+import java.util.Map;
import java.util.concurrent.Executors;
import javax.swing.JCheckBox;
import javax.swing.SwingUtilities;
import javax.swing.table.AbstractTableModel;
+import com.stevesoft.pat.Regex;
+
+import jalview.analysis.AlignmentUtils;
+import jalview.api.AlignmentViewPanel;
import jalview.api.structures.JalviewStructureDisplayI;
import jalview.bin.Cache;
import jalview.bin.Console;
import jalview.bin.Jalview;
+import jalview.datamodel.AlignmentAnnotation;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.PDBEntry;
+import jalview.datamodel.SequenceGroup;
import jalview.datamodel.SequenceI;
+import jalview.ext.jmol.JmolParser;
import jalview.fts.api.FTSData;
import jalview.fts.api.FTSDataColumnI;
import jalview.fts.api.FTSRestClientI;
import jalview.fts.core.FTSRestResponse;
import jalview.fts.service.pdb.PDBFTSRestClient;
import jalview.fts.service.threedbeacons.TDB_FTSData;
+import jalview.gui.StructureViewer.ViewerType;
import jalview.gui.structurechooser.PDBStructureChooserQuerySource;
import jalview.gui.structurechooser.StructureChooserQuerySource;
import jalview.gui.structurechooser.ThreeDBStructureChooserQuerySource;
import jalview.io.DataSourceType;
+import jalview.io.JalviewFileChooser;
+import jalview.io.JalviewFileView;
import jalview.jbgui.FilterOption;
import jalview.jbgui.GStructureChooser;
+import jalview.structure.StructureImportSettings.TFType;
import jalview.structure.StructureMapping;
import jalview.structure.StructureSelectionManager;
import jalview.util.MessageManager;
+import jalview.util.Platform;
+import jalview.util.StringUtils;
import jalview.ws.DBRefFetcher;
import jalview.ws.DBRefFetcher.FetchFinishedListenerI;
+import jalview.ws.datamodel.alphafold.PAEContactMatrix;
import jalview.ws.seqfetcher.DbSourceProxy;
import jalview.ws.sifts.SiftsSettings;
private String selectedPdbFileName;
+ private TFType localPdbTempfacType;
+
+ private String localPdbPaeMatrixFileName;
+
private boolean isValidPBDEntry;
private boolean cachedPDBExists;
List<SequenceI> seqsWithoutSourceDBRef = null;
+ private boolean showChooserGUI = true;
+
private static StructureViewer lastTargetedView = null;
public StructureChooser(SequenceI[] selectedSeqs, SequenceI selectedSeq,
AlignmentPanel ap)
{
+ this(selectedSeqs, selectedSeq, ap, true);
+ }
+
+ public StructureChooser(SequenceI[] selectedSeqs, SequenceI selectedSeq,
+ AlignmentPanel ap, boolean showGUI)
+ {
// which FTS engine to use
data = StructureChooserQuerySource.getQuerySourceFor(selectedSeqs);
initDialog();
this.selectedSequence = selectedSeq;
this.selectedSequences = selectedSeqs;
this.progressIndicator = (ap == null) ? null : ap.alignFrame;
+ this.showChooserGUI = showGUI;
init();
}
populateFilterComboBox(isStructuresDiscovered(), cachedPDBExists);
discoverStructureViews();
updateProgressIndicator(null, startTime);
- mainFrame.setVisible(true);
+ mainFrame.setVisible(showChooserGUI);
updateCurrentView();
}
};
// fetch db refs if OK pressed
- final Runnable discoverCanonicalDBrefs = new Runnable()
- {
- @Override
- public void run()
+ final Runnable discoverCanonicalDBrefs = () -> {
+ btn_queryTDB.setEnabled(false);
+ populateSeqsWithoutSourceDBRef();
+
+ final int y = seqsWithoutSourceDBRef.size();
+ if (y > 0)
{
- populateSeqsWithoutSourceDBRef();
+ final SequenceI[] seqWithoutSrcDBRef = seqsWithoutSourceDBRef
+ .toArray(new SequenceI[y]);
+ DBRefFetcher dbRefFetcher = new DBRefFetcher(seqWithoutSrcDBRef,
+ progressBar, new DbSourceProxy[]
+ { new jalview.ws.dbsources.Uniprot() }, null, false);
+ dbRefFetcher.addListener(afterDbRefFetch);
+ // ideally this would also gracefully run with callbacks
- final int y = seqsWithoutSourceDBRef.size();
- if (y > 0)
- {
- final SequenceI[] seqWithoutSrcDBRef = seqsWithoutSourceDBRef
- .toArray(new SequenceI[y]);
- DBRefFetcher dbRefFetcher = new DBRefFetcher(seqWithoutSrcDBRef,
- progressBar, new DbSourceProxy[]
- { new jalview.ws.dbsources.Uniprot() }, null, false);
- dbRefFetcher.addListener(afterDbRefFetch);
- // ideally this would also gracefully run with callbacks
- dbRefFetcher.fetchDBRefs(true);
- }
- else
- {
- // call finished action directly
- afterDbRefFetch.finished();
- }
+ dbRefFetcher.fetchDBRefs(true);
+ }
+ else
+ {
+ // call finished action directly
+ afterDbRefFetch.finished();
}
-
};
- final Runnable revertview = new Runnable()
- {
- @Override
- public void run()
+ final Runnable revertview = () -> {
+ if (lastSelected != null)
{
- if (lastSelected != null)
- {
- cmb_filterOption.setSelectedItem(lastSelected);
- }
- };
+ cmb_filterOption.setSelectedItem(lastSelected);
+ }
};
- int threshold = Cache.getDefault("THRESHOLD_WARN_UNIPROT_FETCH",
+ int threshold = Cache.getDefault("UNIPROT_AUTOFETCH_THRESHOLD",
THRESHOLD_WARN_UNIPROT_FETCH_NEEDED);
Console.debug("Using Uniprot fetch threshold of " + threshold);
if (ignoreGui || seqsWithoutSourceDBRef.size() < threshold)
{
- Executors.defaultThreadFactory().newThread(discoverCanonicalDBrefs)
- .start();
+ Executors.newSingleThreadExecutor().submit(discoverCanonicalDBrefs);
return;
}
// need cancel and no to result in the discoverPDB action - mocked is
// 'cancel' TODO: mock should be OK
- JvOptionPane.newOptionDialog(this)
+
+ StructureChooser thisSC = this;
+ JvOptionPane.newOptionDialog(thisSC.getFrame())
.setResponseHandler(JvOptionPane.OK_OPTION,
discoverCanonicalDBrefs)
.setResponseHandler(JvOptionPane.CANCEL_OPTION, revertview)
null, new Object[]
{ MessageManager.getString("action.ok"),
MessageManager.getString("action.cancel") },
- MessageManager.getString("action.ok"));
+ MessageManager.getString("action.ok"), false);
}
/**
// TODO: JAL-3048 not needed for Jalview-JS until JSmol dep and
// StructureChooser
// works
- jalview.io.JalviewFileChooser chooser = new jalview.io.JalviewFileChooser(
+ JalviewFileChooser chooser = new JalviewFileChooser(
Cache.getProperty("LAST_DIRECTORY"));
- chooser.setFileView(new jalview.io.JalviewFileView());
+ chooser.setFileView(new JalviewFileView());
chooser.setDialogTitle(
MessageManager.formatMessage("label.select_pdb_file_for",
selectedSequence.getDisplayId(false)));
selectedSequence.getDisplayId(false)));
int value = chooser.showOpenDialog(null);
- if (value == jalview.io.JalviewFileChooser.APPROVE_OPTION)
+ if (value == JalviewFileChooser.APPROVE_OPTION)
{
selectedPdbFileName = chooser.getSelectedFile().getPath();
Cache.setProperty("LAST_DIRECTORY", selectedPdbFileName);
+ boolean guessTFType = localPdbPaeMatrixFileName == null;
+ localPdbPaeMatrixFileName = guessPAEFilename();
+ guessTFType |= localPdbPaeMatrixFileName != null;
+ Regex alphaFold = JmolParser.getNewAlphafoldValidator();
+ if (guessTFType
+ && alphaFold.search(new File(selectedPdbFileName).getName())
+ && !tempFacAsChanged)
+ {
+ // localPdbPaeMatrixFileName was null and now isn't and filename could
+ // well be AlphaFold and user hasn't adjusted the tempFacType
+ combo_tempFacAs.setSelectedItem(TFType.PLDDT);
+ }
validateSelections();
}
}
/**
+ * Handles action event for btn_paeMatrixFile
+ */
+ @Override
+ protected void paeMatrixFile_actionPerformed()
+ {
+ File pdbFile = new File(selectedPdbFileName);
+ String setFile = Cache.getProperty("LAST_DIRECTORY");
+ if (localPdbPaeMatrixFileName != null)
+ {
+ File paeFile = new File(localPdbPaeMatrixFileName);
+ if (paeFile.exists())
+ setFile = paeFile.getAbsolutePath();
+ else if (paeFile.getParentFile().exists())
+ setFile = paeFile.getParentFile().getAbsolutePath();
+ }
+ else
+ {
+ String guess = guessPAEFilename();
+ if (guess != null)
+ setFile = guess;
+ }
+ JalviewFileChooser chooser = new JalviewFileChooser(setFile);
+ chooser.setFileView(new JalviewFileView());
+ chooser.setDialogTitle(MessageManager.formatMessage(
+ "label.select_pae_matrix_file_for", pdbFile.getName()));
+ chooser.setToolTipText(MessageManager.formatMessage(
+ "label.load_pae_matrix_file_associate_with_structure",
+ pdbFile.getName()));
+
+ // TODO convert to Callable/Promise
+ int value = chooser.showOpenDialog(null);
+ if (value == JalviewFileChooser.APPROVE_OPTION)
+ {
+ String fileName = chooser.getSelectedFile().getPath();
+ try
+ {
+ PAEContactMatrix.validateContactMatrixFile(fileName);
+ } catch (Exception thr)
+ {
+ JvOptionPane.showInternalMessageDialog(this, MessageManager
+ .formatMessage("label.couldnt_load_file", new Object[]
+ { fileName }) + "<br>" + thr.getLocalizedMessage(),
+ MessageManager.getString("label.error_loading_file"),
+ JvOptionPane.WARNING_MESSAGE);
+ Console.error("Couldn't import " + fileName + " as a PAE matrix",
+ thr);
+ return;
+ }
+ localPdbPaeMatrixFileName = fileName;
+ Cache.setProperty("LAST_DIRECTORY", localPdbPaeMatrixFileName);
+ }
+ validateAssociationFromFile();
+ }
+
+ private String guessPAEFilename()
+ {
+ if (selectedPdbFileName.toLowerCase(Locale.ROOT).endsWith(".pdb")
+ || selectedPdbFileName.toLowerCase(Locale.ROOT)
+ .endsWith(".cif"))
+ {
+ String jsonExt = selectedPdbFileName.substring(0,
+ selectedPdbFileName.length() - 4) + ".json";
+ // AlphaFold naming scheme
+ String guessFile1 = StringUtils.replaceLast(jsonExt, "model",
+ "predicted_aligned_error");
+ // nf-core mode naming scheme
+ String guessFile2 = StringUtils.replaceLast(jsonExt, ".json",
+ "_scores.json");
+ if (new File(guessFile1).exists())
+ {
+ return guessFile1;
+ }
+ else if (new File(jsonExt).exists())
+ {
+ return jsonExt;
+ }
+ else if (new File(guessFile2).exists())
+ {
+ return guessFile2;
+ }
+ }
+ return null;
+ }
+
+ /**
* Populates the filter combo-box options dynamically depending on discovered
* structures
*/
{
AssociateSeqOptions assSeqOpt = (AssociateSeqOptions) fileChooserAssSeqPanel
.getCmb_assSeq().getSelectedItem();
- lbl_fromFileStatus.setIcon(errorImage);
+ // lbl_fromFileStatus.setIcon(errorImage);
+ String pdbFileString = "";
+ String pdbFileTooltip = "";
if (selectedSequences.length == 1 || (assSeqOpt != null && !assSeqOpt
.getName().equalsIgnoreCase("-Select Associated Seq-")))
{
if (selectedPdbFileName != null && selectedPdbFileName.length() > 0)
{
btn_add.setEnabled(true);
- lbl_fromFileStatus.setIcon(goodImage);
+ // lbl_fromFileStatus.setIcon(goodImage);
+ pdbFileString = new File(selectedPdbFileName).getName();
+ pdbFileTooltip = new File(selectedPdbFileName).getAbsolutePath();
+ setPdbOptionsEnabled(true);
+ }
+ else
+ {
+ pdbFileString = MessageManager.getString("label.none");
+ pdbFileTooltip = MessageManager.getString("label.nothing_selected");
+ setPdbOptionsEnabled(false);
}
}
else
{
btn_pdbFromFile.setEnabled(false);
- lbl_fromFileStatus.setIcon(errorImage);
+ setPdbOptionsEnabled(false);
+ // lbl_fromFileStatus.setIcon(errorImage);
+ pdbFileString = MessageManager.getString("label.none");
+ pdbFileTooltip = MessageManager.getString("label.nothing_selected");
}
+ lbl_pdbFile.setText(pdbFileString);
+ lbl_pdbFile.setToolTipText(pdbFileTooltip);
+
+ // PAE file choice
+ String paeFileString = "";
+ String paeFileTooltip = "";
+ if (localPdbPaeMatrixFileName != null
+ && localPdbPaeMatrixFileName.length() > 0)
+ {
+ paeFileString = new File(localPdbPaeMatrixFileName).getName();
+ paeFileTooltip = new File(localPdbPaeMatrixFileName)
+ .getAbsolutePath();
+ }
+ else
+ {
+ paeFileString = MessageManager.getString("label.none");
+ paeFileTooltip = MessageManager.getString("label.nothing_selected");
+ }
+ lbl_paeFile.setText(paeFileString);
+ lbl_paeFile.setToolTipText(paeFileTooltip);
}
@Override
final StructureSelectionManager ssm = ap.getStructureSelectionManager();
final int preferredHeight = pnl_filter.getHeight();
+ btn_add.setEnabled(false);
+ btn_newView.setEnabled(false);
+ btn_cancel.setEnabled(false);
+ actionsPanel.setEnabled(false);
+ final String progress = MessageManager
+ .getString("label.working_ellipsis");
+ setProgressBar(progress, progress.hashCode());
Runnable viewStruc = new Runnable()
{
@Override
}
else if (currentView == VIEWS_FROM_FILE)
{
- SequenceI userSelectedSeq = ((AssociateSeqOptions) fileChooserAssSeqPanel
- .getCmb_assSeq().getSelectedItem()).getSequence();
+ StructureChooser sc = StructureChooser.this;
+ TFType tft = (TFType) sc.combo_tempFacAs.getSelectedItem();
+ String paeFilename = sc.localPdbPaeMatrixFileName;
+ AssociateSeqOptions assSeqOpt = (AssociateSeqOptions) fileChooserAssSeqPanel
+ .getCmb_assSeq().getSelectedItem();
+ SequenceI userSelectedSeq = assSeqOpt.getSequence();
if (userSelectedSeq != null)
{
selectedSequence = userSelectedSeq;
}
- PDBEntry fileEntry = new AssociatePdbFileWithSeq()
- .associatePdbWithSeq(selectedPdbFileName,
- DataSourceType.FILE, selectedSequence, true,
- Desktop.instance);
+ String pdbFilename = selectedPdbFileName;
- sViewer = launchStructureViewer(ssm, new PDBEntry[] { fileEntry },
- ap, new SequenceI[]
- { selectedSequence });
+ StructureChooser.openStructureFileForSequence(ssm, sc, ap,
+ selectedSequence, true, pdbFilename, tft, paeFilename,
+ true);
}
SwingUtilities.invokeLater(new Runnable()
{
@Override
public void run()
{
+ setProgressBar("Complete.", progress.hashCode());
closeAction(preferredHeight);
mainFrame.dispose();
}
StructureSelectionManager ssm, final PDBEntry[] pdbEntriesToView,
final AlignmentPanel alignPanel, SequenceI[] sequences)
{
+ return launchStructureViewer(ssm, pdbEntriesToView, alignPanel,
+ sequences, null);
+ }
+
+ private StructureViewer launchStructureViewer(
+ StructureSelectionManager ssm, final PDBEntry[] pdbEntriesToView,
+ final AlignmentPanel alignPanel, SequenceI[] sequences,
+ ViewerType viewerType)
+ {
long progressId = sequences.hashCode();
setProgressBar(MessageManager
.getString("status.launching_3d_structure_viewer"), progressId);
MessageManager.getString(
"status.fetching_3d_structures_for_selected_entries"),
progressId);
- theViewer.viewStructures(pdbEntriesToView, sequences, alignPanel);
+ theViewer.viewStructures(pdbEntriesToView, sequences, alignPanel,
+ viewerType);
}
else
{
setProgressBar(MessageManager.formatMessage(
"status.fetching_3d_structures_for",
pdbEntriesToView[0].getId()), progressId);
- theViewer.viewStructures(pdbEntriesToView[0], sequences, alignPanel);
+ // Can we pass a pre-computeMappinged pdbFile?
+ theViewer.viewStructures(pdbEntriesToView[0], sequences, alignPanel,
+ viewerType);
}
setProgressBar(null, progressId);
// remember the last viewer we used...
{
if (selectedSequences != null)
{
+ lbl_loading.setVisible(true);
Thread refreshThread = new Thread(new Runnable()
{
@Override
filterResultSet(
((FilterOption) cmb_filterOption.getSelectedItem())
.getValue());
+ lbl_loading.setVisible(false);
}
});
refreshThread.start();
@Override
public void setProgressBar(String message, long id)
{
- progressBar.setProgressBar(message, id);
+ if (!Platform.isHeadless() && progressBar != null)
+ progressBar.setProgressBar(message, id);
}
@Override
public void registerHandler(long id, IProgressIndicatorHandler handler)
{
- progressBar.registerHandler(id, handler);
+ if (progressBar != null)
+ progressBar.registerHandler(id, handler);
}
@Override
public boolean operationInProgress()
{
- return progressBar.operationInProgress();
+ return progressBar == null ? false : progressBar.operationInProgress();
}
public JalviewStructureDisplayI getOpenedStructureViewer()
{
return notQueriedTDBYet;
}
+
+ /**
+ * Open a single structure file for a given sequence
+ */
+ public static void openStructureFileForSequence(
+ StructureSelectionManager ssm, StructureChooser sc,
+ AlignmentPanel ap, SequenceI seq, boolean prompt,
+ String sFilename, TFType tft, String paeFilename,
+ boolean doXferSettings)
+ {
+ openStructureFileForSequence(ssm, sc, ap, seq, prompt, sFilename, tft,
+ paeFilename, false, true, doXferSettings, null);
+ }
+
+ public static StructureViewer openStructureFileForSequence(
+ StructureSelectionManager ssm, StructureChooser sc,
+ AlignmentPanel ap, SequenceI seq, boolean prompt,
+ String sFilename, TFType tft, String paeFilename,
+ boolean forceHeadless, boolean showRefAnnotations,
+ boolean doXferSettings, ViewerType viewerType)
+ {
+ StructureViewer sv = null;
+ boolean headless = forceHeadless;
+ if (sc == null)
+ {
+ // headless = true;
+ prompt = false;
+ sc = new StructureChooser(new SequenceI[] { seq }, seq, ap, false);
+ }
+ if (ssm == null)
+ {
+ ssm = ap.getStructureSelectionManager();
+ }
+
+ PDBEntry fileEntry = new AssociatePdbFileWithSeq().associatePdbWithSeq(
+ sFilename, DataSourceType.FILE, seq, prompt, Desktop.instance,
+ tft, paeFilename, doXferSettings);
+
+ // if headless, "false" in the sc constructor above will avoid GUI behaviour
+ // in sc.launchStructureViewer()
+ if (!headless && !(viewerType == null))
+ {
+ sv = sc.launchStructureViewer(ssm, new PDBEntry[] { fileEntry }, ap,
+ new SequenceI[]
+ { seq }, viewerType);
+ }
+
+ sc.mainFrame.dispose();
+
+ if (showRefAnnotations)
+ {
+ showReferenceAnnotationsForSequence(ap.alignFrame, seq);
+ }
+
+ return sv;
+ }
+
+ public static void showReferenceAnnotationsForSequence(AlignFrame af,
+ SequenceI sequence)
+ {
+ AlignViewport av = af.getCurrentView();
+ AlignmentI al = av.getAlignment();
+
+ List<SequenceI> forSequences = new ArrayList<>();
+ forSequences.add(sequence);
+ final Map<SequenceI, List<AlignmentAnnotation>> candidates = new LinkedHashMap<>();
+ AlignmentUtils.findAddableReferenceAnnotations(forSequences, null,
+ candidates, al);
+ final SequenceGroup selectionGroup = av.getSelectionGroup();
+ AlignmentUtils.addReferenceAnnotations(candidates, al, selectionGroup);
+ for (AlignmentViewPanel ap : af.getAlignPanels())
+ {
+ // required to readjust the height and position of the PAE
+ // annotation
+ ap.adjustAnnotationHeight();
+ }
+
+ }
}
git://source.jalview.org / jalview.git / blobdiff