/*
* Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
* Copyright (C) $$Year-Rel$$ The Jalview Authors
*
* This file is part of Jalview.
*
* Jalview is free software: you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation, either version 3
* of the License, or (at your option) any later version.
*
* Jalview 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 Jalview. If not, see .
* The Jalview Authors are detailed in the 'AUTHORS' file.
*/
package jalview.gui;
import jalview.bin.Jalview;
import jalview.datamodel.DBRefEntry;
import jalview.datamodel.DBRefSource;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SequenceI;
import jalview.fts.api.FTSData;
import jalview.fts.api.FTSDataColumnI;
import jalview.fts.api.FTSRestClientI;
import jalview.fts.core.FTSRestRequest;
import jalview.fts.core.FTSRestResponse;
import jalview.fts.service.pdb.PDBFTSRestClient;
import jalview.io.DataSourceType;
import jalview.jbgui.GStructureChooser;
import jalview.structure.StructureMapping;
import jalview.structure.StructureSelectionManager;
import jalview.util.MessageManager;
import jalview.ws.DBRefFetcher;
import jalview.ws.sifts.SiftsSettings;
import java.awt.event.ItemEvent;
import java.util.ArrayList;
import java.util.Collection;
import java.util.HashSet;
import java.util.LinkedHashSet;
import java.util.List;
import java.util.Objects;
import java.util.Set;
import java.util.Vector;
import javax.swing.JCheckBox;
import javax.swing.JComboBox;
import javax.swing.JLabel;
import javax.swing.JOptionPane;
import javax.swing.table.AbstractTableModel;
/**
* Provides the behaviors for the Structure chooser Panel
*
* @author tcnofoegbu
*
*/
@SuppressWarnings("serial")
public class StructureChooser extends GStructureChooser implements
IProgressIndicator
{
private static int MAX_QLENGTH = 7820;
private SequenceI selectedSequence;
private SequenceI[] selectedSequences;
private IProgressIndicator progressIndicator;
private Collection discoveredStructuresSet;
private FTSRestRequest lastPdbRequest;
private FTSRestClientI pdbRestCleint;
private String selectedPdbFileName;
private boolean isValidPBDEntry;
private boolean cachedPDBExists;
public StructureChooser(SequenceI[] selectedSeqs, SequenceI selectedSeq,
AlignmentPanel ap)
{
this.ap = ap;
this.selectedSequence = selectedSeq;
this.selectedSequences = selectedSeqs;
this.progressIndicator = (ap == null) ? null : ap.alignFrame;
init();
}
/**
* Initializes parameters used by the Structure Chooser Panel
*/
public void init()
{
if (!Jalview.isHeadlessMode())
{
progressBar = new ProgressBar(this.statusPanel, this.statusBar);
}
// ensure a filter option is in force for search
populateFilterComboBox(true, cachedPDBExists);
Thread discoverPDBStructuresThread = new Thread(new Runnable()
{
@Override
public void run()
{
long startTime = System.currentTimeMillis();
updateProgressIndicator(MessageManager
.getString("status.loading_cached_pdb_entries"), startTime);
loadLocalCachedPDBEntries();
updateProgressIndicator(null, startTime);
updateProgressIndicator(MessageManager
.getString("status.searching_for_pdb_structures"),
startTime);
fetchStructuresMetaData();
// revise filter options if no results were found
populateFilterComboBox(isStructuresDiscovered(), cachedPDBExists);
updateProgressIndicator(null, startTime);
mainFrame.setVisible(true);
updateCurrentView();
}
});
discoverPDBStructuresThread.start();
}
/**
* Updates the progress indicator with the specified message
*
* @param message
* displayed message for the operation
* @param id
* unique handle for this indicator
*/
public void updateProgressIndicator(String message, long id)
{
if (progressIndicator != null)
{
progressIndicator.setProgressBar(message, id);
}
}
/**
* Retrieve meta-data for all the structure(s) for a given sequence(s) in a
* selection group
*/
public void fetchStructuresMetaData()
{
long startTime = System.currentTimeMillis();
pdbRestCleint = PDBFTSRestClient.getInstance();
Collection wantedFields = pdbDocFieldPrefs
.getStructureSummaryFields();
discoveredStructuresSet = new LinkedHashSet();
HashSet errors = new HashSet();
for (SequenceI seq : selectedSequences)
{
FTSRestRequest pdbRequest = new FTSRestRequest();
pdbRequest.setAllowEmptySeq(false);
pdbRequest.setResponseSize(500);
pdbRequest.setFieldToSearchBy("(");
FilterOption selectedFilterOpt = ((FilterOption) cmb_filterOption
.getSelectedItem());
pdbRequest.setFieldToSortBy(selectedFilterOpt.getValue(),
!chk_invertFilter.isSelected());
pdbRequest.setWantedFields(wantedFields);
pdbRequest.setSearchTerm(buildQuery(seq) + ")");
pdbRequest.setAssociatedSequence(seq);
FTSRestResponse resultList;
try
{
resultList = pdbRestCleint.executeRequest(pdbRequest);
} catch (Exception e)
{
e.printStackTrace();
errors.add(e.getMessage());
continue;
}
lastPdbRequest = pdbRequest;
if (resultList.getSearchSummary() != null
&& !resultList.getSearchSummary().isEmpty())
{
discoveredStructuresSet.addAll(resultList.getSearchSummary());
}
}
int noOfStructuresFound = 0;
String totalTime = (System.currentTimeMillis() - startTime)
+ " milli secs";
if (discoveredStructuresSet != null
&& !discoveredStructuresSet.isEmpty())
{
getResultTable().setModel(
FTSRestResponse.getTableModel(lastPdbRequest,
discoveredStructuresSet));
noOfStructuresFound = discoveredStructuresSet.size();
mainFrame.setTitle(MessageManager.formatMessage(
"label.structure_chooser_no_of_structures",
noOfStructuresFound, totalTime));
}
else
{
mainFrame.setTitle(MessageManager
.getString("label.structure_chooser_manual_association"));
if (errors.size() > 0)
{
StringBuilder errorMsg = new StringBuilder();
for (String error : errors)
{
errorMsg.append(error).append("\n");
}
JvOptionPane.showMessageDialog(this, errorMsg.toString(),
MessageManager.getString("label.pdb_web-service_error"),
JvOptionPane.ERROR_MESSAGE);
}
}
}
public void loadLocalCachedPDBEntries()
{
ArrayList entries = new ArrayList();
for (SequenceI seq : selectedSequences)
{
if (seq.getDatasetSequence() != null
&& seq.getDatasetSequence().getAllPDBEntries() != null)
{
for (PDBEntry pdbEntry : seq.getDatasetSequence()
.getAllPDBEntries())
{
if (pdbEntry.getFile() != null)
{
entries.add(new CachedPDB(seq, pdbEntry));
}
}
}
}
cachedPDBExists = !entries.isEmpty();
PDBEntryTableModel tableModelx = new PDBEntryTableModel(entries);
tbl_local_pdb.setModel(tableModelx);
}
/**
* Builds a query string for a given sequences using its DBRef entries
*
* @param seq
* the sequences to build a query for
* @return the built query string
*/
public static String buildQuery(SequenceI seq)
{
boolean isPDBRefsFound = false;
boolean isUniProtRefsFound = false;
StringBuilder queryBuilder = new StringBuilder();
Set seqRefs = new LinkedHashSet();
if (seq.getAllPDBEntries() != null
&& queryBuilder.length() < MAX_QLENGTH)
{
for (PDBEntry entry : seq.getAllPDBEntries())
{
if (isValidSeqName(entry.getId()))
{
queryBuilder.append("pdb_id:")
.append(entry.getId().toLowerCase()).append(" OR ");
isPDBRefsFound = true;
}
}
}
if (seq.getDBRefs() != null && seq.getDBRefs().length != 0)
{
for (DBRefEntry dbRef : seq.getDBRefs())
{
if (isValidSeqName(getDBRefId(dbRef))
&& queryBuilder.length() < MAX_QLENGTH)
{
if (dbRef.getSource().equalsIgnoreCase(DBRefSource.UNIPROT))
{
queryBuilder.append("uniprot_accession:")
.append(getDBRefId(dbRef)).append(" OR ");
queryBuilder.append("uniprot_id:").append(getDBRefId(dbRef))
.append(" OR ");
isUniProtRefsFound = true;
}
else if (dbRef.getSource().equalsIgnoreCase(DBRefSource.PDB))
{
queryBuilder.append("pdb_id:")
.append(getDBRefId(dbRef).toLowerCase()).append(" OR ");
isPDBRefsFound = true;
}
else
{
seqRefs.add(getDBRefId(dbRef));
}
}
}
}
if (!isPDBRefsFound && !isUniProtRefsFound)
{
String seqName = seq.getName();
seqName = sanitizeSeqName(seqName);
String[] names = seqName.toLowerCase().split("\\|");
for (String name : names)
{
// System.out.println("Found name : " + name);
name.trim();
if (isValidSeqName(name))
{
seqRefs.add(name);
}
}
for (String seqRef : seqRefs)
{
queryBuilder.append("text:").append(seqRef).append(" OR ");
}
}
int endIndex = queryBuilder.lastIndexOf(" OR ");
if (queryBuilder.toString().length() < 6)
{
return null;
}
String query = queryBuilder.toString().substring(0, endIndex);
return query;
}
/**
* Remove the following special characters from input string +, -, &, !, (, ),
* {, }, [, ], ^, ", ~, *, ?, :, \
*
* @param seqName
* @return
*/
static String sanitizeSeqName(String seqName)
{
Objects.requireNonNull(seqName);
return seqName.replaceAll("\\[\\d*\\]", "")
.replaceAll("[^\\dA-Za-z|_]", "").replaceAll("\\s+", "+");
}
/**
* Ensures sequence ref names are not less than 3 characters and does not
* contain a database name
*
* @param seqName
* @return
*/
public static boolean isValidSeqName(String seqName)
{
// System.out.println("seqName : " + seqName);
String ignoreList = "pdb,uniprot,swiss-prot";
if (seqName.length() < 3)
{
return false;
}
if (seqName.contains(":"))
{
return false;
}
seqName = seqName.toLowerCase();
for (String ignoredEntry : ignoreList.split(","))
{
if (seqName.contains(ignoredEntry))
{
return false;
}
}
return true;
}
public static String getDBRefId(DBRefEntry dbRef)
{
String ref = dbRef.getAccessionId().replaceAll("GO:", "");
return ref;
}
/**
* Filters a given list of discovered structures based on supplied argument
*
* @param fieldToFilterBy
* the field to filter by
*/
public void filterResultSet(final String fieldToFilterBy)
{
Thread filterThread = new Thread(new Runnable()
{
@Override
public void run()
{
long startTime = System.currentTimeMillis();
pdbRestCleint = PDBFTSRestClient.getInstance();
lbl_loading.setVisible(true);
Collection wantedFields = pdbDocFieldPrefs
.getStructureSummaryFields();
Collection filteredResponse = new HashSet();
HashSet errors = new HashSet();
for (SequenceI seq : selectedSequences)
{
FTSRestRequest pdbRequest = new FTSRestRequest();
if (fieldToFilterBy.equalsIgnoreCase("uniprot_coverage"))
{
pdbRequest.setAllowEmptySeq(false);
pdbRequest.setResponseSize(1);
pdbRequest.setFieldToSearchBy("(");
pdbRequest.setSearchTerm(buildQuery(seq) + ")");
pdbRequest.setWantedFields(wantedFields);
pdbRequest.setAssociatedSequence(seq);
pdbRequest.setFacet(true);
pdbRequest.setFacetPivot(fieldToFilterBy + ",entry_entity");
pdbRequest.setFacetPivotMinCount(1);
}
else
{
pdbRequest.setAllowEmptySeq(false);
pdbRequest.setResponseSize(1);
pdbRequest.setFieldToSearchBy("(");
pdbRequest.setFieldToSortBy(fieldToFilterBy,
!chk_invertFilter.isSelected());
pdbRequest.setSearchTerm(buildQuery(seq) + ")");
pdbRequest.setWantedFields(wantedFields);
pdbRequest.setAssociatedSequence(seq);
}
FTSRestResponse resultList;
try
{
resultList = pdbRestCleint.executeRequest(pdbRequest);
} catch (Exception e)
{
e.printStackTrace();
errors.add(e.getMessage());
continue;
}
lastPdbRequest = pdbRequest;
if (resultList.getSearchSummary() != null
&& !resultList.getSearchSummary().isEmpty())
{
filteredResponse.addAll(resultList.getSearchSummary());
}
}
String totalTime = (System.currentTimeMillis() - startTime)
+ " milli secs";
if (!filteredResponse.isEmpty())
{
final int filterResponseCount = filteredResponse.size();
Collection reorderedStructuresSet = new LinkedHashSet();
reorderedStructuresSet.addAll(filteredResponse);
reorderedStructuresSet.addAll(discoveredStructuresSet);
getResultTable().setModel(
FTSRestResponse.getTableModel(lastPdbRequest,
reorderedStructuresSet));
FTSRestResponse.configureTableColumn(getResultTable(),
wantedFields, tempUserPrefs);
getResultTable().getColumn("Ref Sequence").setPreferredWidth(120);
getResultTable().getColumn("Ref Sequence").setMinWidth(100);
getResultTable().getColumn("Ref Sequence").setMaxWidth(200);
// Update table selection model here
getResultTable().addRowSelectionInterval(0,
filterResponseCount - 1);
mainFrame.setTitle(MessageManager.formatMessage(
"label.structure_chooser_filter_time", totalTime));
}
else
{
mainFrame.setTitle(MessageManager.formatMessage(
"label.structure_chooser_filter_time", totalTime));
if (errors.size() > 0)
{
StringBuilder errorMsg = new StringBuilder();
for (String error : errors)
{
errorMsg.append(error).append("\n");
}
JvOptionPane.showMessageDialog(
null,
errorMsg.toString(),
MessageManager.getString("label.pdb_web-service_error"),
JvOptionPane.ERROR_MESSAGE);
}
}
lbl_loading.setVisible(false);
validateSelections();
}
});
filterThread.start();
}
/**
* Handles action event for btn_pdbFromFile
*/
@Override
public void pdbFromFile_actionPerformed()
{
jalview.io.JalviewFileChooser chooser = new jalview.io.JalviewFileChooser(
jalview.bin.Cache.getProperty("LAST_DIRECTORY"));
chooser.setFileView(new jalview.io.JalviewFileView());
chooser.setDialogTitle(MessageManager.formatMessage(
"label.select_pdb_file_for",
selectedSequence.getDisplayId(false)));
chooser.setToolTipText(MessageManager.formatMessage(
"label.load_pdb_file_associate_with_sequence",
selectedSequence.getDisplayId(false)));
int value = chooser.showOpenDialog(null);
if (value == jalview.io.JalviewFileChooser.APPROVE_OPTION)
{
selectedPdbFileName = chooser.getSelectedFile().getPath();
jalview.bin.Cache.setProperty("LAST_DIRECTORY", selectedPdbFileName);
validateSelections();
}
}
/**
* Populates the filter combo-box options dynamically depending on discovered
* structures
*/
protected void populateFilterComboBox(boolean haveData,
boolean cachedPDBExists)
{
/*
* temporarily suspend the change listener behaviour
*/
cmb_filterOption.removeItemListener(this);
cmb_filterOption.removeAllItems();
if (haveData)
{
cmb_filterOption.addItem(new FilterOption("Best Quality",
"overall_quality", VIEWS_FILTER));
cmb_filterOption.addItem(new FilterOption("Best Resolution",
"resolution", VIEWS_FILTER));
cmb_filterOption.addItem(new FilterOption("Most Protein Chain",
"number_of_protein_chains", VIEWS_FILTER));
cmb_filterOption.addItem(new FilterOption("Most Bound Molecules",
"number_of_bound_molecules", VIEWS_FILTER));
cmb_filterOption.addItem(new FilterOption("Most Polymer Residues",
"number_of_polymer_residues", VIEWS_FILTER));
}
cmb_filterOption.addItem(new FilterOption("Enter PDB Id", "-",
VIEWS_ENTER_ID));
cmb_filterOption.addItem(new FilterOption("From File", "-",
VIEWS_FROM_FILE));
FilterOption cachedOption = new FilterOption("Cached PDB Entries", "-",
VIEWS_LOCAL_PDB);
cmb_filterOption.addItem(cachedOption);
if (/*!haveData &&*/cachedPDBExists)
{
cmb_filterOption.setSelectedItem(cachedOption);
}
cmb_filterOption.addItemListener(this);
}
/**
* Updates the displayed view based on the selected filter option
*/
protected void updateCurrentView()
{
FilterOption selectedFilterOpt = ((FilterOption) cmb_filterOption
.getSelectedItem());
layout_switchableViews.show(pnl_switchableViews,
selectedFilterOpt.getView());
String filterTitle = mainFrame.getTitle();
mainFrame.setTitle(frameTitle);
chk_invertFilter.setVisible(false);
if (selectedFilterOpt.getView() == VIEWS_FILTER)
{
mainFrame.setTitle(filterTitle);
chk_invertFilter.setVisible(true);
filterResultSet(selectedFilterOpt.getValue());
}
else if (selectedFilterOpt.getView() == VIEWS_ENTER_ID
|| selectedFilterOpt.getView() == VIEWS_FROM_FILE)
{
mainFrame.setTitle(MessageManager
.getString("label.structure_chooser_manual_association"));
idInputAssSeqPanel.loadCmbAssSeq();
fileChooserAssSeqPanel.loadCmbAssSeq();
}
validateSelections();
}
/**
* Validates user selection and activates the view button if all parameters
* are correct
*/
@Override
public void validateSelections()
{
FilterOption selectedFilterOpt = ((FilterOption) cmb_filterOption
.getSelectedItem());
btn_view.setEnabled(false);
String currentView = selectedFilterOpt.getView();
if (currentView == VIEWS_FILTER)
{
if (getResultTable().getSelectedRows().length > 0)
{
btn_view.setEnabled(true);
}
}
else if (currentView == VIEWS_LOCAL_PDB)
{
if (tbl_local_pdb.getSelectedRows().length > 0)
{
btn_view.setEnabled(true);
}
}
else if (currentView == VIEWS_ENTER_ID)
{
validateAssociationEnterPdb();
}
else if (currentView == VIEWS_FROM_FILE)
{
validateAssociationFromFile();
}
}
/**
* Validates inputs from the Manual PDB entry panel
*/
public void validateAssociationEnterPdb()
{
AssociateSeqOptions assSeqOpt = (AssociateSeqOptions) idInputAssSeqPanel
.getCmb_assSeq().getSelectedItem();
lbl_pdbManualFetchStatus.setIcon(errorImage);
lbl_pdbManualFetchStatus.setToolTipText("");
if (txt_search.getText().length() > 0)
{
lbl_pdbManualFetchStatus
.setToolTipText(JvSwingUtils.wrapTooltip(true, MessageManager
.formatMessage("info.no_pdb_entry_found_for",
txt_search.getText())));
}
if (errorWarning.length() > 0)
{
lbl_pdbManualFetchStatus.setIcon(warningImage);
lbl_pdbManualFetchStatus.setToolTipText(JvSwingUtils.wrapTooltip(
true, errorWarning.toString()));
}
if (selectedSequences.length == 1
|| !assSeqOpt.getName().equalsIgnoreCase(
"-Select Associated Seq-"))
{
txt_search.setEnabled(true);
if (isValidPBDEntry)
{
btn_view.setEnabled(true);
lbl_pdbManualFetchStatus.setToolTipText("");
lbl_pdbManualFetchStatus.setIcon(goodImage);
}
}
else
{
txt_search.setEnabled(false);
lbl_pdbManualFetchStatus.setIcon(errorImage);
}
}
/**
* Validates inputs for the manual PDB file selection options
*/
public void validateAssociationFromFile()
{
AssociateSeqOptions assSeqOpt = (AssociateSeqOptions) fileChooserAssSeqPanel
.getCmb_assSeq().getSelectedItem();
lbl_fromFileStatus.setIcon(errorImage);
if (selectedSequences.length == 1
|| (assSeqOpt != null && !assSeqOpt.getName().equalsIgnoreCase(
"-Select Associated Seq-")))
{
btn_pdbFromFile.setEnabled(true);
if (selectedPdbFileName != null && selectedPdbFileName.length() > 0)
{
btn_view.setEnabled(true);
lbl_fromFileStatus.setIcon(goodImage);
}
}
else
{
btn_pdbFromFile.setEnabled(false);
lbl_fromFileStatus.setIcon(errorImage);
}
}
@Override
public void cmbAssSeqStateChanged()
{
validateSelections();
}
/**
* Handles the state change event for the 'filter' combo-box and 'invert'
* check-box
*/
@Override
protected void stateChanged(ItemEvent e)
{
if (e.getSource() instanceof JCheckBox)
{
updateCurrentView();
}
else
{
if (e.getStateChange() == ItemEvent.SELECTED)
{
updateCurrentView();
}
}
}
/**
* Handles action event for btn_ok
*/
@Override
public void ok_ActionPerformed()
{
final long progressSessionId = System.currentTimeMillis();
final StructureSelectionManager ssm = ap.getStructureSelectionManager();
final int preferredHeight = pnl_filter.getHeight();
ssm.setProgressIndicator(this);
ssm.setProgressSessionId(progressSessionId);
new Thread(new Runnable()
{
@Override
public void run()
{
FilterOption selectedFilterOpt = ((FilterOption) cmb_filterOption
.getSelectedItem());
String currentView = selectedFilterOpt.getView();
if (currentView == VIEWS_FILTER)
{
int pdbIdColIndex = getResultTable().getColumn("PDB Id")
.getModelIndex();
int refSeqColIndex = getResultTable().getColumn("Ref Sequence")
.getModelIndex();
int[] selectedRows = getResultTable().getSelectedRows();
PDBEntry[] pdbEntriesToView = new PDBEntry[selectedRows.length];
int count = 0;
List selectedSeqsToView = new ArrayList();
for (int row : selectedRows)
{
String pdbIdStr = getResultTable().getValueAt(row,
pdbIdColIndex).toString();
SequenceI selectedSeq = (SequenceI) getResultTable()
.getValueAt(row, refSeqColIndex);
selectedSeqsToView.add(selectedSeq);
PDBEntry pdbEntry = selectedSeq.getPDBEntry(pdbIdStr);
if (pdbEntry == null)
{
pdbEntry = getFindEntry(pdbIdStr,
selectedSeq.getAllPDBEntries());
}
if (pdbEntry == null)
{
pdbEntry = new PDBEntry();
pdbEntry.setId(pdbIdStr);
pdbEntry.setType(PDBEntry.Type.PDB);
selectedSeq.getDatasetSequence().addPDBId(pdbEntry);
}
pdbEntriesToView[count++] = pdbEntry;
}
SequenceI[] selectedSeqs = selectedSeqsToView
.toArray(new SequenceI[selectedSeqsToView.size()]);
launchStructureViewer(ssm, pdbEntriesToView, ap, selectedSeqs);
}
else if (currentView == VIEWS_LOCAL_PDB)
{
int[] selectedRows = tbl_local_pdb.getSelectedRows();
PDBEntry[] pdbEntriesToView = new PDBEntry[selectedRows.length];
int count = 0;
int pdbIdColIndex = tbl_local_pdb.getColumn("PDB Id")
.getModelIndex();
int refSeqColIndex = tbl_local_pdb.getColumn("Ref Sequence")
.getModelIndex();
List selectedSeqsToView = new ArrayList();
for (int row : selectedRows)
{
PDBEntry pdbEntry = (PDBEntry) tbl_local_pdb.getValueAt(row,
pdbIdColIndex);
pdbEntriesToView[count++] = pdbEntry;
SequenceI selectedSeq = (SequenceI) tbl_local_pdb.getValueAt(
row, refSeqColIndex);
selectedSeqsToView.add(selectedSeq);
}
SequenceI[] selectedSeqs = selectedSeqsToView
.toArray(new SequenceI[selectedSeqsToView.size()]);
launchStructureViewer(ssm, pdbEntriesToView, ap, selectedSeqs);
}
else if (currentView == VIEWS_ENTER_ID)
{
SequenceI userSelectedSeq = ((AssociateSeqOptions) idInputAssSeqPanel
.getCmb_assSeq().getSelectedItem()).getSequence();
if (userSelectedSeq != null)
{
selectedSequence = userSelectedSeq;
}
String pdbIdStr = txt_search.getText();
PDBEntry pdbEntry = selectedSequence.getPDBEntry(pdbIdStr);
if (pdbEntry == null)
{
pdbEntry = new PDBEntry();
if (pdbIdStr.split(":").length > 1)
{
pdbEntry.setId(pdbIdStr.split(":")[0]);
pdbEntry.setChainCode(pdbIdStr.split(":")[1].toUpperCase());
}
else
{
pdbEntry.setId(pdbIdStr);
}
pdbEntry.setType(PDBEntry.Type.PDB);
selectedSequence.getDatasetSequence().addPDBId(pdbEntry);
}
PDBEntry[] pdbEntriesToView = new PDBEntry[] { pdbEntry };
launchStructureViewer(ssm, pdbEntriesToView, ap,
new SequenceI[] { selectedSequence });
}
else if (currentView == VIEWS_FROM_FILE)
{
SequenceI userSelectedSeq = ((AssociateSeqOptions) fileChooserAssSeqPanel
.getCmb_assSeq().getSelectedItem()).getSequence();
if (userSelectedSeq != null)
{
selectedSequence = userSelectedSeq;
}
PDBEntry fileEntry = new AssociatePdbFileWithSeq()
.associatePdbWithSeq(selectedPdbFileName,
DataSourceType.FILE,
selectedSequence, true, Desktop.instance);
launchStructureViewer(ssm, new PDBEntry[] { fileEntry }, ap,
new SequenceI[] { selectedSequence });
}
closeAction(preferredHeight);
}
}).start();
}
private PDBEntry getFindEntry(String id, Vector pdbEntries)
{
Objects.requireNonNull(id);
Objects.requireNonNull(pdbEntries);
PDBEntry foundEntry = null;
for (PDBEntry entry : pdbEntries)
{
if (entry.getId().equalsIgnoreCase(id))
{
return entry;
}
}
return foundEntry;
}
private void launchStructureViewer(StructureSelectionManager ssm,
final PDBEntry[] pdbEntriesToView,
final AlignmentPanel alignPanel, SequenceI[] sequences)
{
ssm.setProgressBar(MessageManager
.getString("status.launching_3d_structure_viewer"));
final StructureViewer sViewer = new StructureViewer(ssm);
if (SiftsSettings.isMapWithSifts())
{
List seqsWithoutSourceDBRef = new ArrayList();
int p = 0;
// TODO: skip PDBEntry:Sequence pairs where PDBEntry doesn't look like a
// real PDB ID. For moment, we can also safely do this if there is already
// a known mapping between the PDBEntry and the sequence.
for (SequenceI seq : sequences)
{
PDBEntry pdbe = pdbEntriesToView[p++];
if (pdbe != null && pdbe.getFile() != null)
{
StructureMapping[] smm = ssm.getMapping(pdbe.getFile());
if (smm != null && smm.length > 0)
{
for (StructureMapping sm : smm)
{
if (sm.getSequence() == seq)
{
continue;
}
}
}
}
if (seq.getPrimaryDBRefs().size() == 0)
{
seqsWithoutSourceDBRef.add(seq);
continue;
}
}
if (!seqsWithoutSourceDBRef.isEmpty())
{
int y = seqsWithoutSourceDBRef.size();
ssm.setProgressBar(null);
ssm.setProgressBar(MessageManager.formatMessage(
"status.fetching_dbrefs_for_sequences_without_valid_refs",
y));
SequenceI[] seqWithoutSrcDBRef = new SequenceI[y];
int x = 0;
for (SequenceI fSeq : seqsWithoutSourceDBRef)
{
seqWithoutSrcDBRef[x++] = fSeq;
}
DBRefFetcher dbRefFetcher = new DBRefFetcher(seqWithoutSrcDBRef);
dbRefFetcher.fetchDBRefs(true);
}
}
if (pdbEntriesToView.length > 1)
{
ArrayList seqsMap = new ArrayList();
for (SequenceI seq : sequences)
{
seqsMap.add(new SequenceI[] { seq });
}
SequenceI[][] collatedSeqs = seqsMap.toArray(new SequenceI[0][0]);
ssm.setProgressBar(null);
ssm.setProgressBar(MessageManager
.getString("status.fetching_3d_structures_for_selected_entries"));
sViewer.viewStructures(pdbEntriesToView, collatedSeqs, alignPanel);
}
else
{
ssm.setProgressBar(null);
ssm.setProgressBar(MessageManager.formatMessage(
"status.fetching_3d_structures_for",
pdbEntriesToView[0].getId()));
sViewer.viewStructures(pdbEntriesToView[0], sequences, alignPanel);
}
}
/**
* Populates the combo-box used in associating manually fetched structures to
* a unique sequence when more than one sequence selection is made.
*/
@Override
public void populateCmbAssociateSeqOptions(
JComboBox cmb_assSeq, JLabel lbl_associateSeq)
{
cmb_assSeq.removeAllItems();
cmb_assSeq.addItem(new AssociateSeqOptions("-Select Associated Seq-",
null));
lbl_associateSeq.setVisible(false);
if (selectedSequences.length > 1)
{
for (SequenceI seq : selectedSequences)
{
cmb_assSeq.addItem(new AssociateSeqOptions(seq));
}
}
else
{
String seqName = selectedSequence.getDisplayId(false);
seqName = seqName.length() <= 40 ? seqName : seqName.substring(0, 39);
lbl_associateSeq.setText(seqName);
lbl_associateSeq.setVisible(true);
cmb_assSeq.setVisible(false);
}
}
public boolean isStructuresDiscovered()
{
return discoveredStructuresSet != null
&& !discoveredStructuresSet.isEmpty();
}
public Collection getDiscoveredStructuresSet()
{
return discoveredStructuresSet;
}
@Override
protected void txt_search_ActionPerformed()
{
new Thread()
{
@Override
public void run()
{
errorWarning.setLength(0);
isValidPBDEntry = false;
if (txt_search.getText().length() > 0)
{
String searchTerm = txt_search.getText().toLowerCase();
searchTerm = searchTerm.split(":")[0];
// System.out.println(">>>>> search term : " + searchTerm);
List wantedFields = new ArrayList();
FTSRestRequest pdbRequest = new FTSRestRequest();
pdbRequest.setAllowEmptySeq(false);
pdbRequest.setResponseSize(1);
pdbRequest.setFieldToSearchBy("(pdb_id:");
pdbRequest.setWantedFields(wantedFields);
pdbRequest.setSearchTerm(searchTerm + ")");
pdbRequest.setAssociatedSequence(selectedSequence);
pdbRestCleint = PDBFTSRestClient.getInstance();
wantedFields.add(pdbRestCleint.getPrimaryKeyColumn());
FTSRestResponse resultList;
try
{
resultList = pdbRestCleint.executeRequest(pdbRequest);
} catch (Exception e)
{
errorWarning.append(e.getMessage());
return;
} finally
{
validateSelections();
}
if (resultList.getSearchSummary() != null
&& resultList.getSearchSummary().size() > 0)
{
isValidPBDEntry = true;
}
}
validateSelections();
}
}.start();
}
@Override
public void tabRefresh()
{
if (selectedSequences != null)
{
Thread refreshThread = new Thread(new Runnable()
{
@Override
public void run()
{
fetchStructuresMetaData();
filterResultSet(((FilterOption) cmb_filterOption
.getSelectedItem()).getValue());
}
});
refreshThread.start();
}
}
public class PDBEntryTableModel extends AbstractTableModel
{
String[] columns = { "Ref Sequence", "PDB Id", "Chain", "Type", "File" };
private List pdbEntries;
public PDBEntryTableModel(List pdbEntries)
{
this.pdbEntries = new ArrayList(pdbEntries);
}
@Override
public String getColumnName(int columnIndex)
{
return columns[columnIndex];
}
@Override
public int getRowCount()
{
return pdbEntries.size();
}
@Override
public int getColumnCount()
{
return columns.length;
}
@Override
public boolean isCellEditable(int row, int column)
{
return false;
}
@Override
public Object getValueAt(int rowIndex, int columnIndex)
{
Object value = "??";
CachedPDB entry = pdbEntries.get(rowIndex);
switch (columnIndex)
{
case 0:
value = entry.getSequence();
break;
case 1:
value = entry.getPdbEntry();
break;
case 2:
value = entry.getPdbEntry().getChainCode() == null ? "_" : entry
.getPdbEntry().getChainCode();
break;
case 3:
value = entry.getPdbEntry().getType();
break;
case 4:
value = entry.getPdbEntry().getFile();
break;
}
return value;
}
@Override
public Class> getColumnClass(int columnIndex)
{
return columnIndex == 0 ? SequenceI.class : PDBEntry.class;
}
public CachedPDB getPDBEntryAt(int row)
{
return pdbEntries.get(row);
}
}
private class CachedPDB
{
private SequenceI sequence;
private PDBEntry pdbEntry;
public CachedPDB(SequenceI sequence, PDBEntry pdbEntry)
{
this.sequence = sequence;
this.pdbEntry = pdbEntry;
}
public SequenceI getSequence()
{
return sequence;
}
public PDBEntry getPdbEntry()
{
return pdbEntry;
}
}
private IProgressIndicator progressBar;
@Override
public void setProgressBar(String message, long id)
{
progressBar.setProgressBar(message, id);
}
@Override
public void registerHandler(long id, IProgressIndicatorHandler handler)
{
progressBar.registerHandler(id, handler);
}
@Override
public boolean operationInProgress()
{
return progressBar.operationInProgress();
}
}