import java.util.Enumeration;
import java.util.HashMap;
import java.util.IdentityHashMap;
-import java.util.LinkedHashSet;
import java.util.List;
+import java.util.Locale;
import java.util.Map;
-import java.util.Set;
import java.util.Vector;
-import MCview.Atom;
-import MCview.PDBChain;
-import MCview.PDBfile;
-
import jalview.analysis.AlignSeq;
import jalview.api.StructureSelectionManagerProvider;
+import jalview.bin.Console;
import jalview.commands.CommandI;
import jalview.commands.EditCommand;
import jalview.commands.OrderCommand;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.Annotation;
+import jalview.datamodel.ContiguousI;
+import jalview.datamodel.HiddenColumns;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SearchResults;
+import jalview.datamodel.SearchResultsI;
import jalview.datamodel.SequenceI;
+import jalview.ext.jmol.JmolParser;
+import jalview.gui.IProgressIndicator;
import jalview.io.AppletFormatAdapter;
+import jalview.io.DataSourceType;
+import jalview.io.StructureFile;
+import jalview.structure.StructureImportSettings.TFType;
import jalview.util.MappingUtils;
import jalview.util.MessageManager;
+import jalview.util.Platform;
+import jalview.ws.sifts.SiftsClient;
+import jalview.ws.sifts.SiftsException;
+import jalview.ws.sifts.SiftsSettings;
+import mc_view.Atom;
+import mc_view.PDBChain;
+import mc_view.PDBfile;
public class StructureSelectionManager
{
static IdentityHashMap<StructureSelectionManagerProvider, StructureSelectionManager> instances;
- private List<StructureMapping> mappings = new ArrayList<StructureMapping>();
+ private List<StructureMapping> mappings = new ArrayList<>();
private boolean processSecondaryStructure = false;
/*
* Set of any registered mappings between (dataset) sequences.
*/
- Set<AlignedCodonFrame> seqmappings = new LinkedHashSet<AlignedCodonFrame>();
+ private List<AlignedCodonFrame> seqmappings = new ArrayList<>();
- /*
- * Reference counters for the above mappings. Remove mappings when ref count
- * goes to zero.
- */
- Map<AlignedCodonFrame, Integer> seqMappingRefCounts = new HashMap<AlignedCodonFrame, Integer>();
+ private List<CommandListener> commandListeners = new ArrayList<>();
- private List<CommandListener> commandListeners = new ArrayList<CommandListener>();
-
- private List<SelectionListener> sel_listeners = new ArrayList<SelectionListener>();
+ private List<SelectionListener> sel_listeners = new ArrayList<>();
/**
* @return true if will try to use external services for processing secondary
}
else
{
- System.err.println("reportMapping: There are " + mappings.size()
- + " mappings.");
+ System.err.println(
+ "reportMapping: There are " + mappings.size() + " mappings.");
int i = 0;
for (StructureMapping sm : mappings)
{
* map between the PDB IDs (or structure identifiers) used by Jalview and the
* absolute filenames for PDB data that corresponds to it
*/
- Map<String, String> pdbIdFileName = new HashMap<String, String>();
+ Map<String, String> pdbIdFileName = new HashMap<>();
- Map<String, String> pdbFileNameId = new HashMap<String, String>();
+ Map<String, String> pdbFileNameId = new HashMap<>();
public void registerPDBFile(String idForFile, String absoluteFile)
{
{
if (instances != null)
{
- throw new Error(
- MessageManager
- .getString("error.implementation_error_structure_selection_manager_null"),
+ throw new Error(MessageManager.getString(
+ "error.implementation_error_structure_selection_manager_null"),
new NullPointerException(MessageManager
.getString("exception.ssm_context_is_null")));
}
}
if (instances == null)
{
- instances = new java.util.IdentityHashMap<StructureSelectionManagerProvider, StructureSelectionManager>();
+ instances = new java.util.IdentityHashMap<>();
}
StructureSelectionManager instance = instances.get(context);
if (instance == null)
}
/**
- * Returns the file name for a mapped PDB id (or null if not mapped).
+ * Returns the filename the PDB id is already mapped to if known, or null if
+ * it is not mapped
*
* @param pdbid
* @return
{
for (StructureMapping sm : mappings)
{
- if (sm.getPdbId().equals(pdbid))
+ if (sm.getPdbId().equalsIgnoreCase(pdbid))
{
return sm.pdbfile;
}
* - how to resolve data from resource
* @return null or the structure data parsed as a pdb file
*/
- synchronized public PDBfile setMapping(SequenceI[] sequence,
- String[] targetChains, String pdbFile, String protocol)
+ synchronized public StructureFile setMapping(SequenceI[] sequence,
+ String[] targetChains, String pdbFile, DataSourceType protocol,
+ IProgressIndicator progress)
{
- return setMapping(true, sequence, targetChains, pdbFile, protocol);
+ return computeMapping(true, sequence, targetChains, pdbFile, protocol,
+ progress, null, null, true);
}
/**
- * create sequence structure mappings between each sequence and the given
- * pdbFile (retrieved via the given protocol).
+ * Import a single structure file and register sequence structure mappings for
+ * broadcasting colouring, mouseovers and selection events (convenience
+ * wrapper).
*
* @param forStructureView
* when true, record the mapping for use in mouseOvers
- *
* @param sequence
* - one or more sequences to be mapped to pdbFile
* @param targetChains
* - how to resolve data from resource
* @return null or the structure data parsed as a pdb file
*/
- synchronized public PDBfile setMapping(boolean forStructureView,
- SequenceI[] sequence, String[] targetChains, String pdbFile,
- String protocol)
+ synchronized public StructureFile setMapping(boolean forStructureView,
+ SequenceI[] sequenceArray, String[] targetChainIds,
+ String pdbFile, DataSourceType sourceType, TFType tft,
+ String paeFilename)
{
- /*
- * There will be better ways of doing this in the future, for now we'll use
- * the tried and tested MCview pdb mapping
+ return setMapping(forStructureView, sequenceArray, targetChainIds,
+ pdbFile, sourceType, tft, paeFilename, true);
+ }
+
+ synchronized public StructureFile setMapping(boolean forStructureView,
+ SequenceI[] sequenceArray, String[] targetChainIds,
+ String pdbFile, DataSourceType sourceType, TFType tft,
+ String paeFilename, boolean doXferSettings)
+ {
+ return computeMapping(forStructureView, sequenceArray, targetChainIds,
+ pdbFile, sourceType, null, tft, paeFilename, doXferSettings);
+ }
+
+ /**
+ * create sequence structure mappings between each sequence and the given
+ * pdbFile (retrieved via the given protocol). Either constructs a mapping
+ * using NW alignment or derives one from any available SIFTS mapping data.
+ *
+ * @param forStructureView
+ * when true, record the mapping for use in mouseOvers
+ *
+ * @param sequenceArray
+ * - one or more sequences to be mapped to pdbFile
+ * @param targetChainIds
+ * - optional chain specification for mapping each sequence to pdb
+ * (may be nill, individual elements may be nill) - JBPNote: JAL-2693
+ * - this should be List<List<String>>, empty lists indicate no
+ * predefined mappings
+ * @param pdbFile
+ * - structure data resource
+ * @param sourceType
+ * - how to resolve data from resource
+ * @param IProgressIndicator
+ * reference to UI component that maintains a progress bar for the
+ * mapping operation
+ * @param tft - specify how to interpret the temperature factor column in the atom data
+ * @param paeFilename - when not null, specifies a filename containing a matrix formatted in JSON using one of the known PAE formats
+ * @param doXferSettings - when true, transfer annotation to mapped sequences in sequenceArray
+ * @return null or the structure data parsed as a pdb file
+ */
+ synchronized public StructureFile computeMapping(boolean forStructureView,
+ SequenceI[] sequenceArray, String[] targetChainIds,
+ String pdbFile, DataSourceType sourceType,
+ IProgressIndicator progress, TFType tft, String paeFilename,
+ boolean doXferSettings)
+ {
+ long progressSessionId = System.currentTimeMillis() * 3;
+
+ /**
+ * do we extract and transfer annotation from 3D data ?
*/
- boolean parseSecStr = processSecondaryStructure;
- if (isPDBFileRegistered(pdbFile))
+ // FIXME: possibly should just delete
+
+ boolean parseSecStr = processSecondaryStructure
+ && !isStructureFileProcessed(pdbFile, sequenceArray);
+
+ StructureFile pdb = null;
+ boolean isMapUsingSIFTs = SiftsSettings.isMapWithSifts();
+ try
{
- for (SequenceI sq : sequence)
+ // FIXME if sourceType is not null, we've lost data here
+ sourceType = AppletFormatAdapter.checkProtocol(pdbFile);
+ pdb = new JmolParser(false, pdbFile, sourceType);
+ if (paeFilename != null)
{
- SequenceI ds = sq;
- while (ds.getDatasetSequence() != null)
- {
- ds = ds.getDatasetSequence();
- }
- ;
- if (ds.getAnnotation() != null)
+ pdb.setPAEMatrix(paeFilename);
+ }
+ pdb.setTemperatureFactorType(tft);
+ pdb.addSettings(parseSecStr && processSecondaryStructure,
+ parseSecStr && addTempFacAnnot,
+ parseSecStr && secStructServices);
+ // save doXferSettings and reset after doParse()
+ boolean temp = pdb.getDoXferSettings();
+ pdb.setDoXferSettings(doXferSettings);
+ pdb.doParse();
+ pdb.setDoXferSettings(temp);
+ if (pdb.getId() != null && pdb.getId().trim().length() > 0
+ && DataSourceType.FILE == sourceType)
+ {
+ registerPDBFile(pdb.getId().trim(), pdbFile);
+ }
+ // if PDBId is unavailable then skip SIFTS mapping execution path
+ // TODO: JAL-3868 need to know if structure is actually from
+ // PDB (has valid PDB ID and has provenance suggesting it
+ // actually came from PDB)
+ boolean isProtein = false;
+ for (SequenceI s : sequenceArray)
+ {
+ if (s.isProtein())
{
- for (AlignmentAnnotation ala : ds.getAnnotation())
- {
- // false if any annotation present from this structure
- // JBPNote this fails for jmol/chimera view because the *file* is
- // passed, not the structure data ID -
- if (PDBfile.isCalcIdForFile(ala, findIdForPDBFile(pdbFile)))
- {
- parseSecStr = false;
- }
- }
+ isProtein = true;
+ break;
}
}
+ isMapUsingSIFTs = isMapUsingSIFTs && pdb.isPPDBIdAvailable()
+ && !pdb.getId().startsWith("AF-") && isProtein;
+
+ } catch (Exception ex)
+ {
+ ex.printStackTrace();
+ return null;
}
- PDBfile pdb = null;
+ /*
+ * sifts client - non null if SIFTS mappings are to be used
+ */
+ SiftsClient siftsClient = null;
try
{
- pdb = new PDBfile(addTempFacAnnot, parseSecStr, secStructServices,
- pdbFile, protocol);
- if (pdb.id != null && pdb.id.trim().length() > 0
- && AppletFormatAdapter.FILE.equals(protocol))
+ if (isMapUsingSIFTs)
{
- registerPDBFile(pdb.id.trim(), pdbFile);
+ siftsClient = new SiftsClient(pdb);
}
- } catch (Exception ex)
+ } catch (SiftsException e)
{
- ex.printStackTrace();
- return null;
+ isMapUsingSIFTs = false;
+ Console.error("SIFTS mapping failed", e);
+ Console.error("Falling back on Needleman & Wunsch alignment");
+ siftsClient = null;
}
- String targetChain;
- for (int s = 0; s < sequence.length; s++)
+ String targetChainId;
+ for (int s = 0; s < sequenceArray.length; s++)
{
boolean infChain = true;
- final SequenceI seq = sequence[s];
- if (targetChains != null && targetChains[s] != null)
+ final SequenceI seq = sequenceArray[s];
+ SequenceI ds = seq;
+ while (ds.getDatasetSequence() != null)
+ {
+ ds = ds.getDatasetSequence();
+ }
+
+ if (targetChainIds != null && targetChainIds[s] != null)
{
infChain = false;
- targetChain = targetChains[s];
+ targetChainId = targetChainIds[s];
}
else if (seq.getName().indexOf("|") > -1)
{
- targetChain = seq.getName().substring(
- seq.getName().lastIndexOf("|") + 1);
- if (targetChain.length() > 1)
+ targetChainId = seq.getName()
+ .substring(seq.getName().lastIndexOf("|") + 1);
+ if (targetChainId.length() > 1)
{
- if (targetChain.trim().length() == 0)
+ if (targetChainId.trim().length() == 0)
{
- targetChain = " ";
+ targetChainId = " ";
}
else
{
// not a valid chain identifier
- targetChain = "";
+ targetChainId = "";
}
}
}
else
{
- targetChain = "";
+ targetChainId = "";
}
/*
* Attempt pairwise alignment of the sequence with each chain in the PDB,
* and remember the highest scoring chain
*/
- int max = -10;
+ float max = -10;
AlignSeq maxAlignseq = null;
String maxChainId = " ";
PDBChain maxChain = null;
boolean first = true;
- for (PDBChain chain : pdb.chains)
+ for (PDBChain chain : pdb.getChains())
{
- if (targetChain.length() > 0 && !targetChain.equals(chain.id)
+ if (targetChainId.length() > 0 && !targetChainId.equals(chain.id)
&& !infChain)
{
continue; // don't try to map chains don't match.
// as.traceAlignment();
if (first || as.maxscore > max
- || (as.maxscore == max && chain.id.equals(targetChain)))
+ || (as.maxscore == max && chain.id.equals(targetChainId)))
{
first = false;
maxChain = chain;
{
continue;
}
- final StringBuilder mappingDetails = new StringBuilder(128);
- mappingDetails.append(NEWLINE).append("PDB Sequence is :")
- .append(NEWLINE).append("Sequence = ")
- .append(maxChain.sequence.getSequenceAsString());
- mappingDetails.append(NEWLINE).append("No of residues = ")
- .append(maxChain.residues.size()).append(NEWLINE)
- .append(NEWLINE);
- PrintStream ps = new PrintStream(System.out)
+
+ if (sourceType == DataSourceType.PASTE)
{
- @Override
- public void print(String x)
+ pdbFile = "INLINE" + pdb.getId();
+ }
+
+ List<StructureMapping> seqToStrucMapping = new ArrayList<>();
+ if (isMapUsingSIFTs && seq.isProtein())
+ {
+ if (progress != null)
{
- mappingDetails.append(x);
+ progress.setProgressBar(
+ MessageManager
+ .getString("status.obtaining_mapping_with_sifts"),
+ progressSessionId);
}
-
- @Override
- public void println()
+ jalview.datamodel.Mapping sqmpping = maxAlignseq
+ .getMappingFromS1(false);
+ if (targetChainId != null && !targetChainId.trim().isEmpty())
{
- mappingDetails.append(NEWLINE);
+ StructureMapping siftsMapping;
+ try
+ {
+ siftsMapping = getStructureMapping(seq, pdbFile, targetChainId,
+ pdb, maxChain, sqmpping, maxAlignseq, siftsClient);
+ seqToStrucMapping.add(siftsMapping);
+ maxChain.makeExactMapping(siftsMapping, seq);
+ maxChain.transferRESNUMFeatures(seq, "IEA: SIFTS",
+ pdb.getId().toLowerCase(Locale.ROOT));
+ maxChain.transferResidueAnnotation(siftsMapping, null);
+ ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0));
+
+ } catch (SiftsException e)
+ {
+ // fall back to NW alignment
+ Console.error(e.getMessage());
+ StructureMapping nwMapping = getNWMappings(seq, pdbFile,
+ targetChainId, maxChain, pdb, maxAlignseq);
+ seqToStrucMapping.add(nwMapping);
+ maxChain.makeExactMapping(maxAlignseq, seq);
+ maxChain.transferRESNUMFeatures(seq, "IEA:Jalview",
+ pdb.getId().toLowerCase(Locale.ROOT)); // FIXME: is
+ // this
+ // "IEA:Jalview" ?
+ maxChain.transferResidueAnnotation(nwMapping, sqmpping);
+ ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0));
+ }
}
- };
-
- maxAlignseq.printAlignment(ps);
-
- mappingDetails.append(NEWLINE).append("PDB start/end ");
- mappingDetails.append(String.valueOf(maxAlignseq.seq2start)).append(
- " ");
- mappingDetails.append(String.valueOf(maxAlignseq.seq2end));
-
- mappingDetails.append(NEWLINE).append("SEQ start/end ");
- mappingDetails.append(
- String.valueOf(maxAlignseq.seq1start + seq.getStart() - 1))
- .append(" ");
- mappingDetails.append(String.valueOf(maxAlignseq.seq1end
- + seq.getEnd() - 1));
-
- maxChain.makeExactMapping(maxAlignseq, seq);
- jalview.datamodel.Mapping sqmpping = maxAlignseq
- .getMappingFromS1(false);
- jalview.datamodel.Mapping omap = new jalview.datamodel.Mapping(
- sqmpping.getMap().getInverse());
- maxChain.transferRESNUMFeatures(seq, null);
-
- // allocate enough slots to store the mapping from positions in
- // sequence[s] to the associated chain
- int[][] mapping = new int[seq.findPosition(seq.getLength()) + 2][2];
- int resNum = -10000;
- int index = 0;
-
- do
+ else
+ {
+ List<StructureMapping> foundSiftsMappings = new ArrayList<>();
+ for (PDBChain chain : pdb.getChains())
+ {
+ StructureMapping siftsMapping = null;
+ try
+ {
+ siftsMapping = getStructureMapping(seq, pdbFile, chain.id,
+ pdb, chain, sqmpping, maxAlignseq, siftsClient);
+ foundSiftsMappings.add(siftsMapping);
+ chain.makeExactMapping(siftsMapping, seq);
+ chain.transferRESNUMFeatures(seq, "IEA: SIFTS",
+ pdb.getId().toLowerCase(Locale.ROOT));// FIXME: is this
+ // "IEA:SIFTS" ?
+ chain.transferResidueAnnotation(siftsMapping, null);
+ } catch (SiftsException e)
+ {
+ System.err.println(e.getMessage());
+ } catch (Exception e)
+ {
+ System.err.println(
+ "Unexpected exception during SIFTS mapping - falling back to NW for this sequence/structure pair");
+ System.err.println(e.getMessage());
+ }
+ }
+ if (!foundSiftsMappings.isEmpty())
+ {
+ seqToStrucMapping.addAll(foundSiftsMappings);
+ ds.addPDBId(sqmpping.getTo().getAllPDBEntries().get(0));
+ }
+ else
+ {
+ StructureMapping nwMapping = getNWMappings(seq, pdbFile,
+ maxChainId, maxChain, pdb, maxAlignseq);
+ seqToStrucMapping.add(nwMapping);
+ maxChain.transferRESNUMFeatures(seq, null,
+ pdb.getId().toLowerCase(Locale.ROOT)); // FIXME: is this
+ // "IEA:Jalview" ?
+ maxChain.transferResidueAnnotation(nwMapping, sqmpping);
+ ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0));
+ }
+ }
+ }
+ else
{
- Atom tmp = maxChain.atoms.elementAt(index);
- if (resNum != tmp.resNumber && tmp.alignmentMapping != -1)
+ if (progress != null)
{
- resNum = tmp.resNumber;
- mapping[tmp.alignmentMapping + 1][0] = tmp.resNumber;
- mapping[tmp.alignmentMapping + 1][1] = tmp.atomIndex;
+ progress.setProgressBar(
+ MessageManager.getString(
+ "status.obtaining_mapping_with_nw_alignment"),
+ progressSessionId);
}
+ StructureMapping nwMapping = getNWMappings(seq, pdbFile, maxChainId,
+ maxChain, pdb, maxAlignseq);
+ seqToStrucMapping.add(nwMapping);
+ ds.addPDBId(maxChain.sequence.getAllPDBEntries().get(0));
+ }
+ if (forStructureView)
+ {
+ for (StructureMapping sm : seqToStrucMapping)
+ {
+ addStructureMapping(sm); // not addAll!
+ }
+ }
+ if (progress != null)
+ {
+ progress.setProgressBar(null, progressSessionId);
+ }
+ }
+ return pdb;
+ }
- index++;
- } while (index < maxChain.atoms.size());
-
- if (protocol.equals(jalview.io.AppletFormatAdapter.PASTE))
+ /**
+ * check if we need to extract secondary structure from given pdbFile and
+ * transfer to sequences
+ *
+ * @param pdbFile
+ * @param sequenceArray
+ * @return
+ */
+ private boolean isStructureFileProcessed(String pdbFile,
+ SequenceI[] sequenceArray)
+ {
+ boolean processed = false;
+ if (isPDBFileRegistered(pdbFile))
+ {
+ for (SequenceI sq : sequenceArray)
{
- pdbFile = "INLINE" + pdb.id;
+ SequenceI ds = sq;
+ while (ds.getDatasetSequence() != null)
+ {
+ ds = ds.getDatasetSequence();
+ }
+ ;
+ if (ds.getAnnotation() != null)
+ {
+ for (AlignmentAnnotation ala : ds.getAnnotation())
+ {
+ // false if any annotation present from this structure
+ // JBPNote this fails for jmol/chimera view because the *file* is
+ // passed, not the structure data ID -
+ if (PDBfile.isCalcIdForFile(ala, findIdForPDBFile(pdbFile)))
+ {
+ processed = true;
+ }
+ }
+ }
}
- StructureMapping newMapping = new StructureMapping(seq, pdbFile,
- pdb.id, maxChainId, mapping, mappingDetails.toString());
- if (forStructureView)
+ }
+ return processed;
+ }
+
+ public void addStructureMapping(StructureMapping sm)
+ {
+ if (!mappings.contains(sm))
+ {
+ mappings.add(sm);
+ }
+ }
+
+ /**
+ * retrieve a mapping for seq from SIFTs using associated DBRefEntry for
+ * uniprot or PDB
+ *
+ * @param seq
+ * @param pdbFile
+ * @param targetChainId
+ * @param pdb
+ * @param maxChain
+ * @param sqmpping
+ * @param maxAlignseq
+ * @param siftsClient
+ * client for retrieval of SIFTS mappings for this structure
+ * @return
+ * @throws SiftsException
+ */
+ private StructureMapping getStructureMapping(SequenceI seq,
+ String pdbFile, String targetChainId, StructureFile pdb,
+ PDBChain maxChain, jalview.datamodel.Mapping sqmpping,
+ AlignSeq maxAlignseq, SiftsClient siftsClient)
+ throws SiftsException
+ {
+ StructureMapping curChainMapping = siftsClient
+ .getSiftsStructureMapping(seq, pdbFile, targetChainId);
+ try
+ {
+ PDBChain chain = pdb.findChain(targetChainId);
+ if (chain != null)
{
- mappings.add(newMapping);
+ chain.transferResidueAnnotation(curChainMapping, null);
}
- maxChain.transferResidueAnnotation(newMapping, sqmpping);
+ } catch (Exception e)
+ {
+ e.printStackTrace();
}
- // ///////
+ return curChainMapping;
+ }
- return pdb;
+ private StructureMapping getNWMappings(SequenceI seq, String pdbFile,
+ String maxChainId, PDBChain maxChain, StructureFile pdb,
+ AlignSeq maxAlignseq)
+ {
+ final StringBuilder mappingDetails = new StringBuilder(128);
+ mappingDetails.append(NEWLINE)
+ .append("Sequence \u27f7 Structure mapping details");
+ mappingDetails.append(NEWLINE);
+ mappingDetails
+ .append("Method: inferred with Needleman & Wunsch alignment");
+ mappingDetails.append(NEWLINE).append("PDB Sequence is :")
+ .append(NEWLINE).append("Sequence = ")
+ .append(maxChain.sequence.getSequenceAsString());
+ mappingDetails.append(NEWLINE).append("No of residues = ")
+ .append(maxChain.residues.size()).append(NEWLINE)
+ .append(NEWLINE);
+ PrintStream ps = new PrintStream(System.out)
+ {
+ @Override
+ public void print(String x)
+ {
+ mappingDetails.append(x);
+ }
+
+ @Override
+ public void println()
+ {
+ mappingDetails.append(NEWLINE);
+ }
+ };
+
+ maxAlignseq.printAlignment(ps);
+
+ mappingDetails.append(NEWLINE).append("PDB start/end ");
+ mappingDetails.append(String.valueOf(maxAlignseq.seq2start))
+ .append(" ");
+ mappingDetails.append(String.valueOf(maxAlignseq.seq2end));
+ mappingDetails.append(NEWLINE).append("SEQ start/end ");
+ mappingDetails
+ .append(String
+ .valueOf(maxAlignseq.seq1start + (seq.getStart() - 1)))
+ .append(" ");
+ mappingDetails.append(
+ String.valueOf(maxAlignseq.seq1end + (seq.getStart() - 1)));
+ mappingDetails.append(NEWLINE);
+ maxChain.makeExactMapping(maxAlignseq, seq);
+ jalview.datamodel.Mapping sqmpping = maxAlignseq
+ .getMappingFromS1(false);
+ maxChain.transferRESNUMFeatures(seq, null,
+ pdb.getId().toLowerCase(Locale.ROOT));
+
+ HashMap<Integer, int[]> mapping = new HashMap<>();
+ int resNum = -10000;
+ int index = 0;
+ char insCode = ' ';
+
+ do
+ {
+ Atom tmp = maxChain.atoms.elementAt(index);
+ if ((resNum != tmp.resNumber || insCode != tmp.insCode)
+ && tmp.alignmentMapping != -1)
+ {
+ resNum = tmp.resNumber;
+ insCode = tmp.insCode;
+ if (tmp.alignmentMapping >= -1)
+ {
+ mapping.put(tmp.alignmentMapping + 1,
+ new int[]
+ { tmp.resNumber, tmp.atomIndex });
+ }
+ }
+
+ index++;
+ } while (index < maxChain.atoms.size());
+
+ StructureMapping nwMapping = new StructureMapping(seq, pdbFile,
+ pdb.getId(), maxChainId, mapping, mappingDetails.toString());
+ maxChain.transferResidueAnnotation(nwMapping, sqmpping);
+ return nwMapping;
}
public void removeStructureViewerListener(Object svl, String[] pdbfiles)
* Remove mappings to the closed listener's PDB files, but first check if
* another listener is still interested
*/
- List<String> pdbs = new ArrayList<String>(Arrays.asList(pdbfiles));
+ List<String> pdbs = new ArrayList<>(Arrays.asList(pdbfiles));
StructureListener sl;
for (int i = 0; i < listeners.size(); i++)
if (listeners.elementAt(i) instanceof StructureListener)
{
sl = (StructureListener) listeners.elementAt(i);
- for (String pdbfile : sl.getPdbFile())
+ for (String pdbfile : sl.getStructureFiles())
{
pdbs.remove(pdbfile);
}
*/
if (pdbs.size() > 0)
{
- List<StructureMapping> tmp = new ArrayList<StructureMapping>();
+ List<StructureMapping> tmp = new ArrayList<>();
for (StructureMapping sm : mappings)
{
if (!pdbs.contains(sm.pdbfile))
}
/**
+ * hack to highlight a range of positions at once on any structure views
+ *
+ * @param sequenceRef
+ * @param is
+ * - series of int start-end ranges as positions on sequenceRef
+ * @param i
+ * @param object
+ */
+ public void highlightPositionsOn(SequenceI sequenceRef, int[][] is,
+ Object source)
+ {
+ boolean hasSequenceListeners = handlingVamsasMo
+ || !seqmappings.isEmpty();
+ SearchResultsI results = null;
+ ArrayList<Integer> listOfPositions = new ArrayList<Integer>();
+ for (int[] s_e : is)
+ {
+ for (int p = s_e[0]; p <= s_e[1]; listOfPositions.add(p++))
+ ;
+ }
+ int seqpos[] = new int[listOfPositions.size()];
+ int i = 0;
+ for (Integer p : listOfPositions)
+ {
+ seqpos[i++] = p;
+ }
+
+ for (i = 0; i < listeners.size(); i++)
+ {
+ Object listener = listeners.elementAt(i);
+ if (listener == source)
+ {
+ // TODO listener (e.g. SeqPanel) is never == source (AlignViewport)
+ // Temporary fudge with SequenceListener.getVamsasSource()
+ continue;
+ }
+ if (listener instanceof StructureListener)
+ {
+ highlightStructure((StructureListener) listener, sequenceRef,
+ seqpos);
+ }
+
+ }
+ }
+
+ /**
* Propagate mouseover of a single position in a structure
*
* @param pdbResNum
* @param chain
* @param pdbfile
+ * @return
*/
- public void mouseOverStructure(int pdbResNum, String chain, String pdbfile)
+ public String mouseOverStructure(int pdbResNum, String chain,
+ String pdbfile)
{
AtomSpec atomSpec = new AtomSpec(pdbfile, chain, pdbResNum, 0);
List<AtomSpec> atoms = Collections.singletonList(atomSpec);
- mouseOverStructure(atoms);
+ return mouseOverStructure(atoms);
}
/**
*
* @param atoms
*/
- public void mouseOverStructure(List<AtomSpec> atoms)
+ public String mouseOverStructure(List<AtomSpec> atoms)
{
if (listeners == null)
{
// old or prematurely sent event
- return;
+ return null;
}
boolean hasSequenceListener = false;
for (int i = 0; i < listeners.size(); i++)
}
if (!hasSequenceListener)
{
- return;
+ return null;
}
- SearchResults results = new SearchResults();
+ SearchResultsI results = findAlignmentPositionsForStructurePositions(
+ atoms);
+ String result = null;
+ for (Object li : listeners)
+ {
+ if (li instanceof SequenceListener)
+ {
+ String s = ((SequenceListener) li).highlightSequence(results);
+ if (s != null)
+ {
+ result = s;
+ }
+ }
+ }
+ return result;
+ }
+
+ /**
+ * Constructs a SearchResults object holding regions (if any) in the Jalview
+ * alignment which have a mapping to the structure viewer positions in the
+ * supplied list
+ *
+ * @param atoms
+ * @return
+ */
+ public SearchResultsI findAlignmentPositionsForStructurePositions(
+ List<AtomSpec> atoms)
+ {
+ SearchResultsI results = new SearchResults();
for (AtomSpec atom : atoms)
{
SequenceI lastseq = null;
&& sm.pdbchain.equals(atom.getChain()))
{
int indexpos = sm.getSeqPos(atom.getPdbResNum());
- if (lastipos != indexpos && lastseq != sm.sequence)
+ if (lastipos != indexpos || lastseq != sm.sequence)
{
results.addResult(sm.sequence, indexpos, indexpos);
lastipos = indexpos;
}
}
}
- for (Object li : listeners)
- {
- if (li instanceof SequenceListener)
- {
- ((SequenceListener) li).highlightSequence(results);
- }
- }
+ return results;
}
/**
* the sequence that the mouse over occurred on
* @param indexpos
* the absolute position being mouseovered in seq (0 to seq.length())
- * @param index
+ * @param seqPos
* the sequence position (if -1, seq.findPosition is called to
* resolve the residue number)
*/
- public void mouseOverSequence(SequenceI seq, int indexpos, int index,
+ public void mouseOverSequence(SequenceI seq, int indexpos, int seqPos,
VamsasSource source)
{
boolean hasSequenceListeners = handlingVamsasMo
|| !seqmappings.isEmpty();
- SearchResults results = null;
- if (index == -1)
+ SearchResultsI results = null;
+ if (seqPos == -1)
{
- index = seq.findPosition(indexpos);
+ seqPos = seq.findPosition(indexpos);
}
for (int i = 0; i < listeners.size(); i++)
{
}
if (listener instanceof StructureListener)
{
- highlightStructure((StructureListener) listener, seq, index);
+ highlightStructure((StructureListener) listener, seq, seqPos);
}
else
{
{
if (results == null)
{
- results = MappingUtils.buildSearchResults(seq, index,
+ results = MappingUtils.buildSearchResults(seq, seqPos,
seqmappings);
}
if (handlingVamsasMo)
{
- results.addResult(seq, index, index);
+ results.addResult(seq, seqPos, seqPos);
}
- seqListener.highlightSequence(results);
+ if (!results.isEmpty())
+ {
+ seqListener.highlightSequence(results);
+ }
}
}
}
else if (listener instanceof SecondaryStructureListener)
{
((SecondaryStructureListener) listener).mouseOverSequence(seq,
- indexpos, index);
+ indexpos, seqPos);
}
}
}
/**
* Send suitable messages to a StructureListener to highlight atoms
- * corresponding to the given sequence position.
+ * corresponding to the given sequence position(s)
*
* @param sl
* @param seq
- * @param index
+ * @param positions
*/
- protected void highlightStructure(StructureListener sl, SequenceI seq,
- int index)
+ public void highlightStructure(StructureListener sl, SequenceI seq,
+ int... positions)
{
if (!sl.isListeningFor(seq))
{
return;
}
int atomNo;
- List<AtomSpec> atoms = new ArrayList<AtomSpec>();
+ List<AtomSpec> atoms = new ArrayList<>();
for (StructureMapping sm : mappings)
{
- if (sm.sequence == seq || sm.sequence == seq.getDatasetSequence())
+ if (sm.sequence == seq || sm.sequence == seq.getDatasetSequence()
+ || (sm.sequence.getDatasetSequence() != null && sm.sequence
+ .getDatasetSequence() == seq.getDatasetSequence()))
{
- atomNo = sm.getAtomNum(index);
-
- if (atomNo > 0)
+ for (int index : positions)
{
- atoms.add(new AtomSpec(sm.pdbfile, sm.pdbchain, sm
- .getPDBResNum(index), atomNo));
+ atomNo = sm.getAtomNum(index);
+
+ if (atomNo > 0)
+ {
+ atoms.add(new AtomSpec(sm.pdbfile, sm.pdbchain,
+ sm.getPDBResNum(index), atomNo));
+ }
}
}
}
sl.highlightAtoms(atoms);
}
+ public void highlightStructureRegionsFor(StructureListener sl,
+ SequenceI[] seqs, int... columns)
+ {
+ List<SequenceI> to_highlight = new ArrayList<SequenceI>();
+ for (SequenceI seq : seqs)
+ {
+ if (sl.isListeningFor(seq))
+ {
+ to_highlight.add(seq);
+ }
+ }
+ if (to_highlight.size() == 0)
+ {
+ return;
+ }
+ List<AtomSpec> atoms = new ArrayList<>();
+ for (SequenceI seq : to_highlight)
+ {
+ int atomNo;
+ for (StructureMapping sm : mappings)
+ {
+ if (sm.sequence == seq || sm.sequence == seq.getDatasetSequence()
+ || (sm.sequence.getDatasetSequence() != null && sm.sequence
+ .getDatasetSequence() == seq.getDatasetSequence()))
+ {
+
+ for (int i = 0; i < columns.length; i += 2)
+ {
+ ContiguousI positions = seq.findPositions(columns[i] + 1,
+ columns[i + 1] + 1);
+ if (positions == null)
+ {
+ continue;
+ }
+ for (int index = positions.getBegin(); index <= positions
+ .getEnd(); index++)
+ {
+
+ atomNo = sm.getAtomNum(index);
+
+ if (atomNo > 0)
+ {
+ atoms.add(new AtomSpec(sm.pdbfile, sm.pdbchain,
+ sm.getPDBResNum(index), atomNo));
+ }
+ }
+ }
+ }
+ }
+ if (atoms.size() > 0)
+ {
+ sl.highlightAtoms(atoms);
+ }
+ }
+ }
+
/**
* true if a mouse over event from an external (ie Vamsas) source is being
* handled
public StructureMapping[] getMapping(String pdbfile)
{
- List<StructureMapping> tmp = new ArrayList<StructureMapping>();
+ List<StructureMapping> tmp = new ArrayList<>();
for (StructureMapping sm : mappings)
{
if (sm.pdbfile.equals(pdbfile))
StringBuilder sb = new StringBuilder(64);
for (StructureMapping sm : mappings)
{
- if (sm.pdbfile.equals(pdbfile) && seqs.contains(sm.sequence))
+ if (Platform.pathEquals(sm.pdbfile, pdbfile)
+ && seqs.contains(sm.sequence))
{
sb.append(sm.mappingDetails);
sb.append(NEWLINE);
}
/**
- * Decrement the reference counter for each of the given mappings, and remove
- * it entirely if its reference counter reduces to zero.
+ * Remove the given mapping
*
- * @param set
+ * @param acf
*/
- public void removeMappings(Set<AlignedCodonFrame> set)
+ public void deregisterMapping(AlignedCodonFrame acf)
{
- if (set != null)
+ if (acf != null)
{
- for (AlignedCodonFrame acf : set)
- {
- removeMapping(acf);
+ boolean removed = seqmappings.remove(acf);
+ if (removed && seqmappings.isEmpty())
+ { // debug
+ System.out.println("All mappings removed");
}
}
}
/**
- * Decrement the reference counter for the given mapping, and remove it
- * entirely if its reference counter reduces to zero.
+ * Add each of the given codonFrames to the stored set, if not aready present.
*
- * @param acf
+ * @param mappings
*/
- public void removeMapping(AlignedCodonFrame acf)
+ public void registerMappings(List<AlignedCodonFrame> mappings)
{
- if (acf != null && seqmappings.contains(acf))
+ if (mappings != null)
{
- int count = seqMappingRefCounts.get(acf);
- count--;
- if (count > 0)
+ for (AlignedCodonFrame acf : mappings)
{
- seqMappingRefCounts.put(acf, count);
- }
- else
- {
- seqmappings.remove(acf);
- seqMappingRefCounts.remove(acf);
+ registerMapping(acf);
}
}
}
/**
- * Add each of the given codonFrames to the stored set. If not aready present,
- * increments its reference count instead.
- *
- * @param set
+ * Add the given mapping to the stored set, unless already stored.
*/
- public void addMappings(Set<AlignedCodonFrame> set)
+ public void registerMapping(AlignedCodonFrame acf)
{
- if (set != null)
+ if (acf != null)
{
- for (AlignedCodonFrame acf : set)
+ if (!seqmappings.contains(acf))
{
- addMapping(acf);
+ seqmappings.add(acf);
}
}
}
/**
- * Add the given mapping to the stored set, or if already stored, increment
- * its reference counter.
+ * Resets this object to its initial state by removing all registered
+ * listeners, codon mappings, PDB file mappings
*/
- public void addMapping(AlignedCodonFrame acf)
+ public void resetAll()
{
- if (acf != null)
+ if (mappings != null)
{
- if (seqmappings.contains(acf))
- {
- seqMappingRefCounts.put(acf, seqMappingRefCounts.get(acf) + 1);
- }
- else
- {
- seqmappings.add(acf);
- seqMappingRefCounts.put(acf, 1);
- }
+ mappings.clear();
+ }
+ if (seqmappings != null)
+ {
+ seqmappings.clear();
+ }
+ if (sel_listeners != null)
+ {
+ sel_listeners.clear();
+ }
+ if (listeners != null)
+ {
+ listeners.clear();
+ }
+ if (commandListeners != null)
+ {
+ commandListeners.clear();
+ }
+ if (view_listeners != null)
+ {
+ view_listeners.clear();
+ }
+ if (pdbFileNameId != null)
+ {
+ pdbFileNameId.clear();
+ }
+ if (pdbIdFileName != null)
+ {
+ pdbIdFileName.clear();
}
}
public synchronized void sendSelection(
jalview.datamodel.SequenceGroup selection,
- jalview.datamodel.ColumnSelection colsel, SelectionSource source)
+ jalview.datamodel.ColumnSelection colsel, HiddenColumns hidden,
+ SelectionSource source)
{
for (SelectionListener slis : sel_listeners)
{
if (slis != source)
{
- slis.selection(selection, colsel, source);
+ slis.selection(selection, colsel, hidden, source);
}
}
}
- Vector<AlignmentViewPanelListener> view_listeners = new Vector<AlignmentViewPanelListener>();
+ Vector<AlignmentViewPanelListener> view_listeners = new Vector<>();
public synchronized void sendViewPosition(
jalview.api.AlignmentViewPanel source, int startRes, int endRes,
instances.remove(jalviewLite);
try
{
- mnger.finalize();
+ /* bsoares 2019-03-20 finalize deprecated, no apparent external
+ * resources to close
+ */
+ // mnger.finalize();
} catch (Throwable x)
{
}
{
if (command instanceof EditCommand)
{
- return MappingUtils.mapEditCommand((EditCommand) command, undo,
- mapTo, gapChar, seqmappings);
+ return MappingUtils.mapEditCommand((EditCommand) command, undo, mapTo,
+ gapChar, seqmappings);
}
else if (command instanceof OrderCommand)
{
}
return null;
}
+
+ public List<AlignedCodonFrame> getSequenceMappings()
+ {
+ return seqmappings;
+ }
+
+ /**
+ * quick and dirty route to just highlight all structure positions for a range
+ * of columns
+ *
+ * @param sequencesArray
+ * @param is
+ * start-end columns on sequencesArray
+ * @param source
+ * origin parent AlignmentPanel
+ */
+ public void highlightPositionsOnMany(SequenceI[] sequencesArray, int[] is,
+ Object source)
+ {
+ for (int i = 0; i < listeners.size(); i++)
+ {
+ Object listener = listeners.elementAt(i);
+ if (listener == source)
+ {
+ // TODO listener (e.g. SeqPanel) is never == source (AlignViewport)
+ // Temporary fudge with SequenceListener.getVamsasSource()
+ continue;
+ }
+ if (listener instanceof StructureListener)
+ {
+ highlightStructureRegionsFor((StructureListener) listener,
+ sequencesArray, is);
+ }
+ }
+ }
+
+ public Map<String, String> getPdbFileNameIdMap()
+ {
+ return pdbFileNameId;
+ }
+
+ public Map<String, String> getPdbIdFileNameMap()
+ {
+ return pdbIdFileName;
+ }
+
}