<p><strong>SIFTS Mapping</strong></p>
<p>
- SIFTS (Structure integration with function, taxonomy
- and sequences) provides an up-to-date resource for residue-level
+ SIFTS (Structure Integration with Function, Taxonomy
+ and Sequences) provides an up-to-date resource for residue-level
mapping between Uniprot and PDB entries. The information is updated and
released weekly simultaneously with the release of new PDB entries.
SIFTS Entries are published as XML files and made publicly available via an FTP
</p>
<p>
- At the point of viewing a PDB structure, Jalview downloads a SIFTS file
+ At the point of viewing a PDB structure, if the default mapping method is set as 'SIFTS',
+ Jalview will download a SIFTS file
for the target entry and uses it to accurately map the sequence residues with the
structure residue. Prior to SIFTS integration, Jalview uses Needleman and Wunsch
Alignment algorithm to map sequence residues to structure residues, and that may not
</p>
<p>
- The default method for 'Sequence ↔ Structure' mapping can be configured
- in the Structure tab in the <strong>Tools → Preferences</strong> dialog box. When 'SIFTS'
- is enabled as the default, all mappings between 'Sequence ↔ Structure' is
- performed via SIFTS provided that there is a valid SIFTS entry for PDB structure. If no
- valid SIFTS resource is available, then the 'Sequence ↔ Structure' mapping falls
- back to Needleman and Wunsch Alignment algorithm.
+ <strong>Configuration</strong><br/>
+ The default mapping method can be configured via <strong>Tools → Preferences →
+ Structure tab</strong> Then scroll to the 'Sequence ↔ Structure method' section of
+ the dialog box and change the default method. When 'SIFTS' is enabled as the default, all
+ mappings between 'Sequence ↔ Structure' is performed via SIFTS provided that there
+ is a valid SIFTS resource for the PDB entry. If no valid SIFTS resource is available, then
+ the 'Sequence ↔ Structure' mapping falls back to Needleman and Wunsch Alignment algorithm.
</p>
- <p>To verify the mapping method used, you can view the mapping output via the structure viewer menu <strong>File → View mapping.</strong> A sample mapping output can be seen in the screenshot below. The highlighted position shows the method used. </p>
+ <p><strong>Multi-Chain Mappings</strong>
+ <br/>One of the main merits of SIFTS is the ability to accurately achieve multi-chain mapping
+ (one-to-many) between a single Uniprot sequence and its corresponding multiple chains in
+ PDB. Consequently, mousing over the uniprot sequence in the alignment window results
+ to highlighting multiple corresponding positions in the structure viewer for the mapped chains.
+ </p>
<p>
- <img src="sifts_mapping_output.png" align="left" alt="SIFTS mapping output" />
+ To see this in action, load uniprot sequence for FER1_MAIZE then veiw PDB structure for 3B2F, you
+ will notice that mousing over the sequence results to two positions being highlighted in the
+ structure, also colouring the sequence transfers the color to all the mapped chains in the structure.
</p>
+
+ <p>
+ <Strong>Viewing Mapping Output</Strong> <br/>
+ The mapping output is accessible via <strong>File → View mapping</strong> menu of the structure
+ viewers. The screenshot below is the mapping output for the <Strong>{FER1_MAIZE ↔ 3B2F}</Strong>
+ example described above. Observe that all the two chains were mapped. The mapping method used can be
+ seen within the area highlighted with red boarder. This is useful for visually ascertaining the
+ mapping method when in doubt.
+ <p>
+
+  <img src="sifts_mapping_output.png" align="left" alt="SIFTS mapping output" />
+
<p><em>SIFTS Mapping integration was added in Jalview 2.9.1</em></p>
}
}
+ @Override
+ public boolean equals(Object that)
+ {
+ if (this == that || that == null)
+ {
+ return true;
+ }
+ if (that instanceof Atom)
+ {
+ Atom other = (Atom) that;
+ return other.resName.equals(this.resName)
+ && other.resNumber == this.resNumber
+ && other.resNumIns.equals(this.resNumIns)
+ && other.chain.equals(this.chain);
+ }
+ return false;
+ }
public Atom(float x, float y, float z)
{
this.x = x;
import jalview.datamodel.SequenceI;
import jalview.io.FileParse;
import jalview.io.StructureFile;
-import jalview.structure.StructureImportSettings;
import jalview.util.MessageManager;
import java.io.IOException;
break;
}
if (line.indexOf("ATOM") == 0
- || (StructureImportSettings.isProcessHETATMs()
- && line.indexOf("HETATM") == 0 && !terFlag))
+ || (line.indexOf("HETATM") == 0 && !terFlag))
{
terFlag = false;
String modalCodon = String.valueOf(CodingUtils
.decodeCodon(modalCodonEncoded));
if (sortedCodonCounts.length > 1
- && sortedCodonCounts[codons.length - 2] == modalCodonEncoded)
+ && sortedCodonCounts[codons.length - 2] == sortedCodonCounts[codons.length - 1])
{
+ /*
+ * two or more codons share the modal count
+ */
modalCodon = "+";
}
float pid = sortedCodonCounts[sortedCodonCounts.length - 1] * 100
char[] originalSequence = sequence.toCharArray();
int length = originalSequence.length;
char[] reversedSequence = new char[length];
-
+ int bases = 0;
for (int i = 0; i < length; i++)
{
- reversedSequence[length - i - 1] = complement ? getComplement(originalSequence[i])
+ char c = complement ? getComplement(originalSequence[i])
: originalSequence[i];
+ reversedSequence[length - i - 1] = c;
+ if (!Comparison.isGap(c))
+ {
+ bases++;
+ }
}
- SequenceI reversed = new Sequence(newName, reversedSequence, 1, length);
+ SequenceI reversed = new Sequence(newName, reversedSequence, 1, bases);
return reversed;
}
{
char result = c;
switch (c) {
+ case '-':
+ case '.':
+ case ' ':
+ break;
case 'a':
result = 't';
break;
public void setVersion(String version);
/**
- *
- * @param startRes
- * index of start residue in the source DB
- */
- public void setStartRes(int startRes);
-
- /**
- *
- * @return index of start residue in the source DB
- */
- public int getStartRes();
-
- /**
- *
- * @param endRes
- * index of end residue in the source DB
- */
- public void setEndRes(int endRes);
-
- /**
- *
- * @return index of end residue in the source DB
- */
- public int getEndRes();
-
- /**
* access a mapping, if present that can be used to map positions from the
* associated dataset sequence to the DBRef's sequence frame.
*
*/
package jalview.bin;
-import jalview.datamodel.DBRefSource;
+import jalview.datamodel.PDBEntry;
import jalview.structure.StructureImportSettings;
import jalview.ws.dbsources.das.api.DasSourceRegistryI;
import jalview.ws.dbsources.das.datamodel.DasSourceRegistry;
private final static String DEFAULT_CACHE_THRESHOLD_IN_DAYS = "2";
private final static String DEFAULT_FAIL_SAFE_PID_THRESHOLD = "30";
+
+ /**
+ * Allowed values are PDB or mmCIF
+ */
+ private final static String DEFAULT_STRUCTURE_FORMAT = PDBEntry.Type.MMCIF
+ .toString();
- private final static String DEFAULT_STRUCTURE_FORMAT = DBRefSource.PDB;
+ private final static String DEFAULT_PDB_FILE_PARSER = StructureImportSettings.StructureParser.JMOL_PARSER
+ .toString();
/**
* Initialises the Jalview Application Log
System.out
.println("Jalview Version: " + codeVersion + codeInstallation);
- StructureImportSettings.setCurrentDefaultFormat(jalview.bin.Cache
+ StructureImportSettings.setDefaultStructureFileFormat(jalview.bin.Cache
.getDefault(
"DEFAULT_STRUCTURE_FORMAT", DEFAULT_STRUCTURE_FORMAT));
-
- StructureImportSettings.setProcessHETATMs(jalview.bin.Cache.getDefault(
- "PROCESS_HETATM", false));
+ StructureImportSettings
+ .setDefaultPDBFileParser(jalview.bin.Cache.getDefault(
+ "DEFAULT_PDB_FILE_PARSER", DEFAULT_PDB_FILE_PARSER));
// jnlpVersion will be null if we're using InstallAnywhere
// Dont do this check if running in headless mode
if (jnlpVersion == null
public class DBRefEntry implements DBRefEntryI
{
String source = "", version = "", accessionId = "";
-
- private int startRes, endRes;
/**
* maps from associated sequence to the database sequence's coordinate system
*/
{
return getSrcAccString();
}
-
- @Override
- public int getStartRes()
- {
- return startRes;
- }
-
- @Override
- public void setStartRes(int startRes)
- {
- this.startRes = startRes;
- }
-
- @Override
- public int getEndRes()
- {
- return endRes;
- }
-
- @Override
- public void setEndRes(int endRes)
- {
- this.endRes = endRes;
- }
}
public static String PDB = "PDB";
/**
- * mmCIF Entry Code
- */
- public static String MMCIF = "mmCIF";
-
- /**
* EMBL ID
*/
public static String EMBL = "EMBL";
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.Annotation;
-import jalview.datamodel.DBRefSource;
import jalview.datamodel.SequenceI;
import jalview.io.FileParse;
import jalview.io.StructureFile;
import java.io.IOException;
import java.util.ArrayList;
+import java.util.HashMap;
import java.util.List;
import java.util.Map;
import java.util.Vector;
@Override
public void parse() throws IOException
{
- String dataName = getDataName();
- if (dataName.endsWith(".cif"))
- {
- setDbRefType(DBRefSource.MMCIF);
- }
- else
- {
- setDbRefType(DBRefSource.PDB);
- }
setChains(new Vector<PDBChain>());
Viewer jmolModel = getJmolData();
jmolModel.openReader(getDataName(), getDataName(), getReader());
prot.add(chainseq);
}
- if (StructureImportSettings.isPredictSecondaryStructure())
+ if (StructureImportSettings.isProcessSecondaryStructure())
{
createAnnotation(chainseq, chain, ms.at);
}
private List<Atom> convertSignificantAtoms(ModelSet ms)
{
List<Atom> significantAtoms = new ArrayList<Atom>();
+ HashMap<String, org.jmol.modelset.Atom> chainTerMap = new HashMap<String, org.jmol.modelset.Atom>();
+ org.jmol.modelset.Atom prevAtom = null;
for (org.jmol.modelset.Atom atom : ms.at)
{
- // System.out.println("Seq Id : " + atom.getSeqID());
- // System.out.println("To String : " + atom.toString());
- if (!StructureImportSettings.isProcessHETATMs() && atom.isHetero())
- {
- continue;
- }
if (atom.getAtomName().equalsIgnoreCase("CA")
|| atom.getAtomName().equalsIgnoreCase("P"))
{
+ if (!atomValidated(atom, prevAtom, chainTerMap))
+ {
+ continue;
+ }
Atom curAtom = new Atom(atom.x, atom.y, atom.z);
curAtom.atomIndex = atom.getIndex();
curAtom.chain = atom.getChainIDStr();
- curAtom.insCode = atom.group.getInsertionCode();
+ curAtom.insCode = atom.group.getInsertionCode() == '\000' ? ' '
+ : atom.group.getInsertionCode();
curAtom.name = atom.getAtomName();
curAtom.number = atom.getAtomNumber();
curAtom.resName = atom.getGroup3(true);
curAtom.resNumIns = "" + curAtom.resNumber + curAtom.insCode;
curAtom.tfactor = atom.getBfactor100() / 100f;
curAtom.type = 0;
- significantAtoms.add(curAtom);
+ // significantAtoms.add(curAtom);
+ // ignore atoms from subsequent models
+ if (!significantAtoms.contains(curAtom))
+ {
+ significantAtoms.add(curAtom);
+ }
+ prevAtom = atom;
}
}
return significantAtoms;
}
+ private boolean atomValidated(org.jmol.modelset.Atom curAtom,
+ org.jmol.modelset.Atom prevAtom,
+ HashMap<String, org.jmol.modelset.Atom> chainTerMap)
+ {
+ // System.out.println("Atom: " + curAtom.getAtomNumber()
+ // + " Last atom index " + curAtom.group.lastAtomIndex);
+ if (chainTerMap == null || prevAtom == null)
+ {
+ return true;
+ }
+ String curAtomChId = curAtom.getChainIDStr();
+ String prevAtomChId = prevAtom.getChainIDStr();
+ // new chain encoutered
+ if (!prevAtomChId.equals(curAtomChId))
+ {
+ // On chain switch add previous chain termination to xTerMap if not exists
+ if (!chainTerMap.containsKey(prevAtomChId))
+ {
+ chainTerMap.put(prevAtomChId, prevAtom);
+ }
+ // if current atom belongs to an already terminated chain and the resNum
+ // diff < 5 then mark as valid and update termination Atom
+ if (chainTerMap.containsKey(curAtomChId))
+ {
+ if ((curAtom.getResno() - chainTerMap.get(curAtomChId).getResno()) < 5)
+ {
+ chainTerMap.put(curAtomChId, curAtom);
+ return true;
+ }
+ return false;
+ }
+ }
+ // atom with previously terminated chain encountered
+ else if (chainTerMap.containsKey(curAtomChId))
+ {
+ if ((curAtom.getResno() - chainTerMap.get(curAtomChId).getResno()) < 5)
+ {
+ chainTerMap.put(curAtomChId, curAtom);
+ return true;
+ }
+ return false;
+ }
+ // HETATM with resNum jump > 2
+ return !(curAtom.isHetero() && ((curAtom.getResno() - prevAtom
+ .getResno()) > 2));
+ }
+
private void createAnnotation(SequenceI sequence, PDBChain chain,
org.jmol.modelset.Atom[] jmolAtoms)
{
@Override
public void expandViews_actionPerformed(ActionEvent e)
{
- Desktop.instance.explodeViews(this);
+ Desktop.explodeViews(this);
}
/**
*
* @param af
*/
- public void explodeViews(AlignFrame af)
+ public static void explodeViews(AlignFrame af)
{
int size = af.alignPanels.size();
if (size < 2)
import java.net.MalformedURLException;
import java.net.URL;
import java.util.ArrayList;
+import java.util.Arrays;
import java.util.Enumeration;
import java.util.HashMap;
import java.util.HashSet;
*/
Map<String, SequenceI> seqRefIds = null;
- Vector<Object[]> frefedSequence = null;
+ Map<String, SequenceI> incompleteSeqs = null;
+
+ List<SeqFref> frefedSequence = null;
boolean raiseGUI = true; // whether errors are raised in dialog boxes or not
{
seqsToIds.clear();
}
+ if (incompleteSeqs != null)
+ {
+ incompleteSeqs.clear();
+ }
// seqRefIds = null;
// seqsToIds = null;
}
{
seqRefIds = new HashMap<String, SequenceI>();
}
+ if (incompleteSeqs == null)
+ {
+ incompleteSeqs = new HashMap<String, SequenceI>();
+ }
+ if (frefedSequence == null)
+ {
+ frefedSequence = new ArrayList<SeqFref>();
+ }
}
public Jalview2XML()
this.raiseGUI = raiseGUI;
}
- public void resolveFrefedSequences()
+ /**
+ * base class for resolving forward references to sequences by their ID
+ *
+ * @author jprocter
+ *
+ */
+ abstract class SeqFref
{
- if (frefedSequence.size() > 0)
+ String sref;
+
+ String type;
+
+ public SeqFref(String _sref, String type)
+ {
+ sref = _sref;
+ this.type = type;
+ }
+
+ public String getSref()
+ {
+ return sref;
+ }
+
+ public SequenceI getSrefSeq()
+ {
+ return seqRefIds.get(sref);
+ }
+
+ public boolean isResolvable()
+ {
+ return seqRefIds.get(sref) != null;
+ }
+
+ public SequenceI getSrefDatasetSeq()
{
- int r = 0, rSize = frefedSequence.size();
- while (r < rSize)
+ SequenceI sq = seqRefIds.get(sref);
+ if (sq != null)
{
- Object[] ref = frefedSequence.elementAt(r);
- if (ref != null)
+ while (sq.getDatasetSequence() != null)
{
- String sref = (String) ref[0];
- if (seqRefIds.containsKey(sref))
- {
- if (ref[1] instanceof jalview.datamodel.Mapping)
- {
- SequenceI seq = seqRefIds.get(sref);
- while (seq.getDatasetSequence() != null)
- {
- seq = seq.getDatasetSequence();
- }
- ((jalview.datamodel.Mapping) ref[1]).setTo(seq);
- }
- else
- {
- if (ref[1] instanceof jalview.datamodel.AlignedCodonFrame)
- {
- SequenceI seq = seqRefIds.get(sref);
- while (seq.getDatasetSequence() != null)
- {
- seq = seq.getDatasetSequence();
- }
- if (ref[2] != null
- && ref[2] instanceof jalview.datamodel.Mapping)
- {
- jalview.datamodel.Mapping mp = (jalview.datamodel.Mapping) ref[2];
- ((jalview.datamodel.AlignedCodonFrame) ref[1]).addMap(
- seq, mp.getTo(), mp.getMap());
- }
- else
- {
- System.err
- .println("IMPLEMENTATION ERROR: Unimplemented forward sequence references for AlcodonFrames involving "
- + ref[2].getClass() + " type objects.");
- }
- }
- else
- {
- System.err
- .println("IMPLEMENTATION ERROR: Unimplemented forward sequence references for "
- + ref[1].getClass() + " type objects.");
- }
- }
- frefedSequence.remove(r);
- rSize--;
- }
- else
+ sq = sq.getDatasetSequence();
+ }
+ }
+ return sq;
+ }
+ /**
+ * @return true if the forward reference was fully resolved
+ */
+ abstract boolean resolve();
+
+ @Override
+ public String toString()
+ {
+ return type + " reference to " + sref;
+ }
+ }
+
+ /**
+ * create forward reference for a mapping
+ *
+ * @param sref
+ * @param _jmap
+ * @return
+ */
+ public SeqFref newMappingRef(final String sref,
+ final jalview.datamodel.Mapping _jmap)
+ {
+ SeqFref fref = new SeqFref(sref, "Mapping")
+ {
+ public jalview.datamodel.Mapping jmap = _jmap;
+
+ @Override
+ boolean resolve()
+ {
+ SequenceI seq = getSrefDatasetSeq();
+ if (seq == null)
+ {
+ return false;
+ }
+ jmap.setTo(seq);
+ return true;
+ }
+ };
+ return fref;
+ }
+
+ public SeqFref newAlcodMapRef(final String sref,
+ final AlignedCodonFrame _cf, final jalview.datamodel.Mapping _jmap)
+ {
+
+ SeqFref fref = new SeqFref(sref, "Codon Frame")
+ {
+ AlignedCodonFrame cf = _cf;
+
+ public jalview.datamodel.Mapping mp = _jmap;
+
+ @Override
+ boolean resolve()
+ {
+ SequenceI seq = getSrefDatasetSeq();
+ if (seq == null)
+ {
+ return false;
+ }
+ cf.addMap(seq, mp.getTo(), mp.getMap());
+ return true;
+ }
+ };
+ return fref;
+ }
+
+ public void resolveFrefedSequences()
+ {
+ Iterator<SeqFref> nextFref=frefedSequence.iterator();
+ int toresolve=frefedSequence.size();
+ int unresolved=0,failedtoresolve=0;
+ while (nextFref.hasNext()) {
+ SeqFref ref = nextFref.next();
+ if (ref.isResolvable())
+ {
+ try {
+ if (ref.resolve())
{
- System.err
- .println("IMPLEMENTATION WARNING: Unresolved forward reference for hash string "
- + ref[0]
- + " with objecttype "
- + ref[1].getClass());
- r++;
+ nextFref.remove();
+ } else {
+ failedtoresolve++;
}
- }
- else
+ } catch (Exception x) {
+ System.err.println("IMPLEMENTATION ERROR: Failed to resolve forward reference for sequence "+ref.getSref());
+ x.printStackTrace();
+ failedtoresolve++;
+ }
+ } else {
+ unresolved++;
+ }
+ }
+ if (unresolved>0)
+ {
+ System.err.println("Jalview Project Import: There were " + unresolved
+ + " forward references left unresolved on the stack.");
+ }
+ if (failedtoresolve>0)
+ {
+ System.err.println("SERIOUS! " + failedtoresolve
+ + " resolvable forward references failed to resolve.");
+ }
+ if (incompleteSeqs != null && incompleteSeqs.size() > 0)
+ {
+ System.err.println("Jalview Project Import: There are "
+ + incompleteSeqs.size()
+ + " sequences which may have incomplete metadata.");
+ if (incompleteSeqs.size() < 10)
+ {
+ for (SequenceI s : incompleteSeqs.values())
{
- // empty reference
- frefedSequence.remove(r);
- rSize--;
+ System.err.println(s.toString());
}
}
+ else
+ {
+ System.err
+ .println("Too many to report. Skipping output of incomplete sequences.");
+ }
}
}
{
return;
}
+ saveAllFrames(Arrays.asList(frames), jout);
+ }
+ /**
+ * core method for storing state for a set of AlignFrames.
+ *
+ * @param frames
+ * - frames involving all data to be exported (including containing
+ * splitframes)
+ * @param jout
+ * - project output stream
+ */
+ private void saveAllFrames(List<AlignFrame> frames, JarOutputStream jout)
+ {
Hashtable<String, AlignFrame> dsses = new Hashtable<String, AlignFrame>();
/*
List<String> viewIds = new ArrayList<String>();
// REVERSE ORDER
- for (int i = frames.length - 1; i > -1; i--)
+ for (int i = frames.size() - 1; i > -1; i--)
{
- AlignFrame af = frames[i];
+ AlignFrame af = frames.get(i);
// skip ?
if (skipList != null
&& skipList
{
try
{
- int ap = 0;
- int apSize = af.alignPanels.size();
FileOutputStream fos = new FileOutputStream(jarFile);
JarOutputStream jout = new JarOutputStream(fos);
- Hashtable<String, AlignFrame> dsses = new Hashtable<String, AlignFrame>();
- List<String> viewIds = new ArrayList<String>();
+ List<AlignFrame> frames = new ArrayList<AlignFrame>();
- for (AlignmentPanel apanel : af.alignPanels)
+ // resolve splitframes
+ if (af.getViewport().getCodingComplement() != null)
{
- String jfileName = apSize == 1 ? fileName : fileName + ap;
- ap++;
- if (!jfileName.endsWith(".xml"))
- {
- jfileName = jfileName + ".xml";
- }
- saveState(apanel, jfileName, jout, viewIds);
- String dssid = getDatasetIdRef(af.getViewport().getAlignment()
- .getDataset());
- if (!dsses.containsKey(dssid))
- {
- dsses.put(dssid, af);
- }
+ frames = ((SplitFrame) af.getSplitViewContainer()).getAlignFrames();
+ }
+ else
+ {
+ frames.add(af);
}
- writeDatasetFor(dsses, fileName, jout);
+ saveAllFrames(frames, jout);
try
{
jout.flush();
jal = av.getAlignment();
}
// SAVE MAPPINGS
- if (jal.getCodonFrames() != null)
+ // FOR DATASET
+ if (storeDS && jal.getCodonFrames() != null)
{
List<AlignedCodonFrame> jac = jal.getCodonFrames();
for (AlignedCodonFrame acf : jac)
{
AlcodonFrame alc = new AlcodonFrame();
- vamsasSet.addAlcodonFrame(alc);
if (acf.getProtMappings() != null
&& acf.getProtMappings().length > 0)
{
+ boolean hasMap = false;
SequenceI[] dnas = acf.getdnaSeqs();
jalview.datamodel.Mapping[] pmaps = acf.getProtMappings();
for (int m = 0; m < pmaps.length; m++)
alcmap.setMapping(createVamsasMapping(pmaps[m], dnas[m], null,
false));
alc.addAlcodMap(alcmap);
+ hasMap = true;
+ }
+ if (hasMap)
+ {
+ vamsasSet.addAlcodonFrame(alc);
}
}
// TODO: delete this ? dead code from 2.8.3->2.9 ?
if (jds.getDatasetSequence() != null)
{
vamsasSeq.setDsseqid(seqHash(jds.getDatasetSequence()));
- if (jds.getDatasetSequence().getDBRefs() != null)
- {
- dbrefs = jds.getDatasetSequence().getDBRefs();
- }
}
else
{
- vamsasSeq.setDsseqid(id); // so we can tell which sequences really are
+ // seqId==dsseqid so we can tell which sequences really are
// dataset sequences only
+ vamsasSeq.setDsseqid(id);
dbrefs = jds.getDBRefs();
+ if (parentseq == null)
+ {
+ parentseq = jds;
+ }
}
if (dbrefs != null)
{
if (jmp.getTo() != null)
{
MappingChoice mpc = new MappingChoice();
- if (recurse
- && (parentseq != jmp.getTo() || parentseq
- .getDatasetSequence() != jmp.getTo()))
+
+ // check/create ID for the sequence referenced by getTo()
+
+ String jmpid = "";
+ SequenceI ps = null;
+ if (parentseq != jmp.getTo()
+ && parentseq.getDatasetSequence() != jmp.getTo())
{
- mpc.setSequence(createVamsasSequence(false, seqHash(jmp.getTo()),
- jmp.getTo(), jds));
+ // chaining dbref rather than a handshaking one
+ jmpid = seqHash(ps = jmp.getTo());
}
else
{
- String jmpid = "";
- SequenceI ps = null;
- if (parentseq != jmp.getTo()
- && parentseq.getDatasetSequence() != jmp.getTo())
- {
- // chaining dbref rather than a handshaking one
- jmpid = seqHash(ps = jmp.getTo());
- }
- else
- {
- jmpid = seqHash(ps = parentseq);
- }
- mpc.setDseqFor(jmpid);
- if (!seqRefIds.containsKey(mpc.getDseqFor()))
- {
- jalview.bin.Cache.log.debug("creatign new DseqFor ID");
- seqRefIds.put(mpc.getDseqFor(), ps);
- }
- else
- {
- jalview.bin.Cache.log.debug("reusing DseqFor ID");
- }
+ jmpid = seqHash(ps = parentseq);
+ }
+ mpc.setDseqFor(jmpid);
+ if (!seqRefIds.containsKey(mpc.getDseqFor()))
+ {
+ jalview.bin.Cache.log.debug("creatign new DseqFor ID");
+ seqRefIds.put(mpc.getDseqFor(), ps);
+ }
+ else
+ {
+ jalview.bin.Cache.log.debug("reusing DseqFor ID");
}
+
mp.setMappingChoice(mpc);
}
}
}
if (seqRefIds == null)
{
- seqRefIds = new HashMap<String, SequenceI>();
- }
- if (frefedSequence == null)
- {
- frefedSequence = new Vector<Object[]>();
+ initSeqRefs();
}
-
AlignFrame af = null, _af = null;
+ IdentityHashMap<AlignmentI, AlignmentI> importedDatasets = new IdentityHashMap<AlignmentI, AlignmentI>();
Map<String, AlignFrame> gatherToThisFrame = new HashMap<String, AlignFrame>();
final String file = jprovider.getFilename();
try
if (true) // !skipViewport(object))
{
_af = loadFromObject(object, file, true, jprovider);
- if (object.getJalviewModelSequence().getViewportCount() > 0)
+ if (_af != null
+ && object.getJalviewModelSequence().getViewportCount() > 0)
{
- af = _af;
- if (af.viewport.isGatherViewsHere())
+ if (af == null)
+ {
+ // store a reference to the first view
+ af = _af;
+ }
+ if (_af.viewport.isGatherViewsHere())
{
- gatherToThisFrame.put(af.viewport.getSequenceSetId(), af);
+ // if this is a gathered view, keep its reference since
+ // after gathering views, only this frame will remain
+ af = _af;
+ gatherToThisFrame.put(_af.viewport.getSequenceSetId(), _af);
}
+ // Save dataset to register mappings once all resolved
+ importedDatasets.put(af.viewport.getAlignment().getDataset(),
+ af.viewport.getAlignment().getDataset());
}
}
entryCount++;
e.printStackTrace();
}
- if (Desktop.instance != null)
- {
- Desktop.instance.stopLoading();
- }
-
/*
* Regather multiple views (with the same sequence set id) to the frame (if
* any) that is flagged as the one to gather to, i.e. convert them to tabbed
}
restoreSplitFrames();
-
+ for (AlignmentI ds : importedDatasets.keySet())
+ {
+ if (ds.getCodonFrames() != null)
+ {
+ StructureSelectionManager.getStructureSelectionManager(
+ Desktop.instance).registerMappings(ds.getCodonFrames());
+ }
+ }
if (errorMessage != null)
{
reportErrors();
}
+
+ if (Desktop.instance != null)
+ {
+ Desktop.instance.stopLoading();
+ }
+
return af;
}
// LOAD SEQUENCES
List<SequenceI> hiddenSeqs = null;
- jalview.datamodel.Sequence jseq;
+
List<SequenceI> tmpseqs = new ArrayList<SequenceI>();
{
String seqId = jseqs[i].getId();
- if (seqRefIds.get(seqId) != null)
+ SequenceI tmpSeq = seqRefIds.get(seqId);
+ if (tmpSeq != null)
{
- tmpseqs.add(seqRefIds.get(seqId));
+ if (!incompleteSeqs.containsKey(seqId))
+ {
+ // may not need this check, but keep it for at least 2.9,1 release
+ if (tmpSeq.getStart()!=jseqs[i].getStart() || tmpSeq.getEnd()!=jseqs[i].getEnd())
+ {
+ System.err
+ .println("Warning JAL-2154 regression: updating start/end for sequence "
+ + tmpSeq.toString());
+ }
+ } else {
+ incompleteSeqs.remove(seqId);
+ }
+ tmpSeq.setStart(jseqs[i].getStart());
+ tmpSeq.setEnd(jseqs[i].getEnd());
+ tmpseqs.add(tmpSeq);
multipleView = true;
}
else
{
- jseq = new jalview.datamodel.Sequence(vamsasSeq[vi].getName(),
+ tmpSeq = new jalview.datamodel.Sequence(vamsasSeq[vi].getName(),
vamsasSeq[vi].getSequence());
- jseq.setDescription(vamsasSeq[vi].getDescription());
- jseq.setStart(jseqs[i].getStart());
- jseq.setEnd(jseqs[i].getEnd());
- jseq.setVamsasId(uniqueSetSuffix + seqId);
- seqRefIds.put(vamsasSeq[vi].getId(), jseq);
- tmpseqs.add(jseq);
+ tmpSeq.setDescription(vamsasSeq[vi].getDescription());
+ tmpSeq.setStart(jseqs[i].getStart());
+ tmpSeq.setEnd(jseqs[i].getEnd());
+ tmpSeq.setVamsasId(uniqueSetSuffix + seqId);
+ seqRefIds.put(vamsasSeq[vi].getId(), tmpSeq);
+ tmpseqs.add(tmpSeq);
vi++;
}
hiddenSeqs = new ArrayList<SequenceI>();
}
- hiddenSeqs.add(seqRefIds.get(seqId));
+ hiddenSeqs.add(tmpSeq);
}
}
SequenceI[] orderedSeqs = tmpseqs
.toArray(new SequenceI[tmpseqs.size()]);
- AlignmentI al = new Alignment(orderedSeqs);
+ AlignmentI al = null;
+ // so we must create or recover the dataset alignment before going further
+ // ///////////////////////////////
+ if (vamsasSet.getDatasetId() == null || vamsasSet.getDatasetId() == "")
+ {
+ // older jalview projects do not have a dataset - so creat alignment and
+ // dataset
+ al = new Alignment(orderedSeqs);
+ al.setDataset(null);
+ }
+ else
+ {
+ boolean isdsal = object.getJalviewModelSequence().getViewportCount() == 0;
+ if (isdsal)
+ {
+ // we are importing a dataset record, so
+ // recover reference to an alignment already materialsed as dataset
+ al = getDatasetFor(vamsasSet.getDatasetId());
+ }
+ if (al == null)
+ {
+ // materialse the alignment
+ al = new Alignment(orderedSeqs);
+ }
+ if (isdsal)
+ {
+ addDatasetRef(vamsasSet.getDatasetId(), al);
+ }
+
+ // finally, verify all data in vamsasSet is actually present in al
+ // passing on flag indicating if it is actually a stored dataset
+ recoverDatasetFor(vamsasSet, al, isdsal);
+ }
if (referenceseqForView != null)
{
al.setProperty(ssp.getKey(), ssp.getValue());
}
- // /
- // SequenceFeatures are added to the DatasetSequence,
- // so we must create or recover the dataset before loading features
- // ///////////////////////////////
- if (vamsasSet.getDatasetId() == null || vamsasSet.getDatasetId() == "")
- {
- // older jalview projects do not have a dataset id.
- al.setDataset(null);
- }
- else
- {
- // recover dataset - passing on flag indicating if this a 'viewless'
- // sequence set (a.k.a. a stored dataset for the project)
- recoverDatasetFor(vamsasSet, al, object.getJalviewModelSequence()
- .getViewportCount() == 0);
- }
// ///////////////////////////////
Hashtable pdbloaded = new Hashtable(); // TODO nothing writes to this??
else
{
// defer to later
- frefedSequence.add(new Object[] { maps[m].getDnasq(), cf,
- mapping });
+ frefedSequence.add(newAlcodMapRef(maps[m].getDnasq(), cf,
+ mapping));
}
}
+ al.addCodonFrame(cf);
}
- al.addCodonFrame(cf);
}
}
}
}
af.setMenusFromViewport(af.viewport);
-
+ af.setTitle(view.getTitle());
// TODO: we don't need to do this if the viewport is aready visible.
/*
* Add the AlignFrame to the desktop (it may be 'gathered' later), unless it
}
else
{
- frefedSequence.add(new Object[] { dsfor, jmap });
+ frefedSequence.add(newMappingRef(dsfor, jmap));
}
}
else
djs.setEnd(jmap.getMap().getToHighest());
djs.setVamsasId(uniqueSetSuffix + sqid);
jmap.setTo(djs);
+ incompleteSeqs.put(sqid, djs);
seqRefIds.put(sqid, djs);
}
import java.awt.event.KeyEvent;
import java.awt.event.KeyListener;
import java.beans.PropertyVetoException;
+import java.util.Arrays;
+import java.util.List;
import java.util.Map.Entry;
import javax.swing.AbstractAction;
}
/**
+ * return the AlignFrames held by this container
+ *
+ * @return { Top alignFrame (Usually CDS), Bottom AlignFrame (Usually
+ * Protein)}
+ */
+ public List<AlignFrame> getAlignFrames()
+ {
+ return Arrays.asList(new AlignFrame[] { (AlignFrame) getTopFrame(),
+ (AlignFrame) getBottomFrame() });
+ }
+ /**
* Replace Cmd-F Find action with our version. This is necessary because the
* 'default' Finder searches in the first AlignFrame it finds. We need it to
* search in the half of the SplitFrame that has the mouse.
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
+import jalview.datamodel.PDBEntry.Type;
import jalview.structure.StructureImportSettings;
import jalview.util.MessageManager;
{
// TODO obtain config value from preference settings.
// Set value to 'true' to test PDB processing with Jmol: JAL-1213
- boolean isParseWithJMOL = !StructureImportSettings
- .getCurrentDefaultFormat().equalsIgnoreCase("PDB");
+ boolean isParseWithJMOL = StructureImportSettings
+ .getDefaultPDBFileParser().equalsIgnoreCase(
+ StructureImportSettings.StructureParser.JMOL_PARSER
+ .toString());
if (isParseWithJMOL)
{
StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, inFile,
type);
}
+ ((StructureFile) alignFile).setDbRefType(format);
}
- else if (format.equals("mmCIF"))
+ else if (format.equalsIgnoreCase("mmCIF"))
{
StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct);
alignFile = new jalview.ext.jmol.JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, inFile, type);
+ ((StructureFile) alignFile).setDbRefType(format);
}
else if (format.equals("STH"))
{
alignFile = new MCview.PDBfile(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, source);
}
+ ((StructureFile) alignFile).setDbRefType(Type.PDB);
}
- else if (format.equals("mmCIF"))
+ else if (format.equalsIgnoreCase("mmCIF"))
{
StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct);
alignFile = new jalview.ext.jmol.JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, source);
+ ((StructureFile) alignFile).setDbRefType(Type.MMCIF);
}
else if (format.equals("STH"))
{
import jalview.datamodel.DBRefEntry;
import jalview.datamodel.DBRefSource;
import jalview.datamodel.PDBEntry;
+import jalview.datamodel.PDBEntry.Type;
import jalview.datamodel.SequenceI;
import jalview.structure.StructureImportSettings;
private String id;
- private String dbRefType;
+ private PDBEntry.Type dbRefType;
/**
* set to true to add derived sequence annotations (temp factor read from
this.visibleChainAnnotation = StructureImportSettings
.isVisibleChainAnnotation();
this.predictSecondaryStructure = StructureImportSettings
- .isPredictSecondaryStructure();
+ .isProcessSecondaryStructure();
this.externalSecondaryStructure = StructureImportSettings
.isExternalSecondaryStructure();
DBRefEntry sourceDBRef = new DBRefEntry();
sourceDBRef.setAccessionId(getId());
sourceDBRef.setSource(DBRefSource.PDB);
- sourceDBRef.setStartRes(pdbSequence.getStart());
- sourceDBRef.setEndRes(pdbSequence.getEnd());
pdbSequence.setSourceDBRef(sourceDBRef);
pdbSequence.addPDBId(entry);
pdbSequence.addDBRef(sourceDBRef);
StructureImportSettings.setShowSeqFeatures(false);
StructureImportSettings.setVisibleChainAnnotation(false);
StructureImportSettings
- .setPredictSecondaryStructure(predictSecondaryStructure);
+ .setProcessSecondaryStructure(predictSecondaryStructure);
StructureImportSettings
.setExternalSecondaryStructure(externalSecondaryStructure);
Object jmf = constructor.newInstance(args);
this.chains = chains;
}
- public String getDbRefType()
+ public Type getDbRefType()
{
return dbRefType;
}
public void setDbRefType(String dbRefType)
{
+ this.dbRefType = Type.valueOf(dbRefType);
+ }
+
+ public void setDbRefType(Type dbRefType)
+ {
this.dbRefType = dbRefType;
}
package jalview.structure;
-import jalview.datamodel.DBRefSource;
-
+import jalview.datamodel.PDBEntry;
+import jalview.datamodel.PDBEntry.Type;
+
+/**
+ * bean holding settings for structure IO. TODO: tests for validation of values
+ * TODO: tests for race conditions (all fields are static, is that correct ?)
+ *
+ * @author tcofoegbu
+ *
+ */
public class StructureImportSettings
{
/**
* Set true to predict secondary structure (using JMol for protein, Annotate3D
* for RNA)
*/
- private static boolean predictSecStr = false;
+ private static boolean processSecStr = false;
/**
* Set true (with predictSecondaryStructure=true) to predict secondary
private static boolean showSeqFeatures = true;
- private static boolean processHETATMs = false;
+ public enum StructureParser
+ {
+ JMOL_PARSER, JALVIEW_PARSER
+ }
+
- private static String currentDefaultFormat = DBRefSource.PDB;
+ /**
+ * Determines the default file format for structure files to be downloaded
+ * from the PDB sequence fetcher. Possible options include: PDB|mmCIF
+ */
+ private static PDBEntry.Type defaultStructureFileFormat = Type.PDB;
+ /**
+ * Determines the parser used for parsing PDB format file. Possible options
+ * are : JMolParser|JalveiwParser
+ */
+ private static StructureParser defaultPDBFileParser = StructureParser.JMOL_PARSER;
public static void addSettings(boolean addAlignmentAnnotations,
- boolean predictSecStr, boolean externalSecStr)
+ boolean processSecStr, boolean externalSecStr)
{
StructureImportSettings.visibleChainAnnotation = addAlignmentAnnotations;
- StructureImportSettings.predictSecStr = predictSecStr;
+ StructureImportSettings.processSecStr = processSecStr;
StructureImportSettings.externalSecondaryStructure = externalSecStr;
StructureImportSettings.showSeqFeatures = true;
}
StructureImportSettings.visibleChainAnnotation = visibleChainAnnotation;
}
- public static boolean isPredictSecondaryStructure()
+ public static boolean isProcessSecondaryStructure()
{
- return predictSecStr;
+ return processSecStr;
}
- public static void setPredictSecondaryStructure(
- boolean predictSecondaryStructure)
+ public static void setProcessSecondaryStructure(
+ boolean processSecondaryStructure)
{
- StructureImportSettings.predictSecStr = predictSecondaryStructure;
+ StructureImportSettings.processSecStr = processSecondaryStructure;
}
public static boolean isExternalSecondaryStructure()
StructureImportSettings.showSeqFeatures = showSeqFeatures;
}
- public static String getCurrentDefaultFormat()
+ public static String getDefaultStructureFileFormat()
+ {
+ return defaultStructureFileFormat.toString();
+ }
+
+ public static void setDefaultStructureFileFormat(
+ String defaultStructureFileFormat)
{
- return currentDefaultFormat;
+ StructureImportSettings.defaultStructureFileFormat = PDBEntry.Type
+ .valueOf(defaultStructureFileFormat.toUpperCase());
}
- public static void setCurrentDefaultFormat(String currentDefaultFormat)
+ public static String getDefaultPDBFileParser()
{
- StructureImportSettings.currentDefaultFormat = currentDefaultFormat;
+ return defaultPDBFileParser.toString();
}
- public static boolean isProcessHETATMs()
+ public static void setDefaultPDBFileParser(
+ StructureParser defaultPDBFileParser)
{
- return processHETATMs;
+ StructureImportSettings.defaultPDBFileParser = defaultPDBFileParser;
}
- public static void setProcessHETATMs(boolean processHETATMs)
+ public static void setDefaultPDBFileParser(String defaultPDBFileParser)
{
- StructureImportSettings.processHETATMs = processHETATMs;
+ StructureImportSettings.defaultPDBFileParser = StructureParser
+ .valueOf(defaultPDBFileParser.toUpperCase());
}
}
try
{
- if (pdbFile != null && isCIFFile(pdbFile))
+ boolean isParseWithJMOL = StructureImportSettings
+ .getDefaultPDBFileParser().equalsIgnoreCase(
+ StructureImportSettings.StructureParser.JMOL_PARSER
+ .toString());
+ if (isParseWithJMOL || (pdbFile != null && isCIFFile(pdbFile)))
{
pdb = new jalview.ext.jmol.JmolParser(addTempFacAnnot, parseSecStr,
secStructServices, pdbFile, protocol);
&& !al.getCodonFrames().isEmpty())
{
/*
- * fudge - check first mapping is protein-to-nucleotide
+ * fudge - check first for protein-to-nucleotide mappings
* (we don't want to do this for protein-to-protein)
*/
- AlignedCodonFrame mapping = al.getCodonFrames().iterator().next();
- // TODO hold mapping type e.g. dna-to-protein in AlignedCodonFrame?
- MapList[] mapLists = mapping.getdnaToProt();
- // mapLists can be empty if project load has not finished resolving seqs
- if (mapLists.length > 0 && mapLists[0].getFromRatio() == 3)
+ boolean doConsensus = false;
+ for (AlignedCodonFrame mapping : al.getCodonFrames())
+ {
+ // TODO hold mapping type e.g. dna-to-protein in AlignedCodonFrame?
+ MapList[] mapLists = mapping.getdnaToProt();
+ // mapLists can be empty if project load has not finished resolving seqs
+ if (mapLists.length > 0 && mapLists[0].getFromRatio() == 3)
+ {
+ doConsensus = true;
+ break;
+ }
+ }
+ if (doConsensus)
{
if (calculator
.getRegisteredWorkersOfClass(ComplementConsensusThread.class) == null)
.getCodonFrames();
if (codonMappings != null && !codonMappings.isEmpty())
{
- // fudge: check mappings are not protein-to-protein
- // TODO: nicer
- AlignedCodonFrame mapping = codonMappings.iterator().next();
- MapList[] mapLists = mapping.getdnaToProt();
- // mapLists can be empty if project load has not finished resolving seqs
- if (mapLists.length > 0 && mapLists[0].getFromRatio() == 3)
+ boolean doConsensus = false;
+ for (AlignedCodonFrame mapping : codonMappings)
+ {
+ // TODO hold mapping type e.g. dna-to-protein in AlignedCodonFrame?
+ MapList[] mapLists = mapping.getdnaToProt();
+ // mapLists can be empty if project load has not finished resolving
+ // seqs
+ if (mapLists.length > 0 && mapLists[0].getFromRatio() == 3)
+ {
+ doConsensus = true;
+ break;
+ }
+ }
+ if (doConsensus)
{
complementConsensus = new AlignmentAnnotation("cDNA Consensus",
"PID for cDNA", new Annotation[1], 0f, 100f,
import jalview.api.AlignmentViewPanel;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
+import jalview.datamodel.Annotation;
import java.util.List;
return false;
}
+ /**
+ * Calculate min and max values of annotations and set as graphMin, graphMax
+ * on the AlignmentAnnotation. This is needed because otherwise, well, bad
+ * things happen.
+ *
+ * @param ann
+ * @param anns
+ */
+ protected void setGraphMinMax(AlignmentAnnotation ann, Annotation[] anns)
+ {
+ // TODO feels like this belongs inside AlignmentAnnotation!
+ float max = Float.MIN_VALUE;
+ float min = Float.MAX_VALUE;
+ boolean set = false;
+ for (Annotation a : anns) {
+ if (a != null) {
+ set = true;
+ float val = a.value;
+ max = Math.max(max, val);
+ min = Math.min(min, val);
+ }
+ }
+ if (set)
+ {
+ ann.graphMin = min;
+ ann.graphMax = max;
+ }
+ }
+
}
return;
}
- removeAnnotations();
+ // removeAnnotation();
AlignmentI alignment = alignViewport.getAlignment();
if (alignment != null)
{
alignment, new FeatureRenderer(alignViewport));
for (AlignmentAnnotation ann : anns)
{
- ann.showAllColLabels = true;
- ann.graph = AlignmentAnnotation.BAR_GRAPH;
- ourAnnots.add(ann);
- alignment.addAnnotation(ann);
+ AlignmentAnnotation theAnn = alignment.findOrCreateAnnotation(
+ ann.label, ann.description, false, null, null);
+ theAnn.showAllColLabels = true;
+ theAnn.graph = AlignmentAnnotation.BAR_GRAPH;
+ theAnn.scaleColLabel = true;
+ theAnn.annotations = ann.annotations;
+ setGraphMinMax(theAnn, theAnn.annotations);
+ theAnn.validateRangeAndDisplay();
+ if (!ourAnnots.contains(theAnn))
+ {
+ ourAnnots.add(theAnn);
+ }
+ // alignment.addAnnotation(ann);
}
} catch (IndexOutOfBoundsException x)
{
ap.adjustAnnotationHeight();
ap.paintAlignment(true);
}
-
- }
-
- /**
- * Remove all our annotations before re-calculating them
- */
- void removeAnnotations()
- {
- for (AlignmentAnnotation ann : ourAnnots)
- {
- alignViewport.getAlignment().deleteAnnotation(ann);
- }
- ourAnnots.clear();
}
@Override
return;
}
- removeAnnotation();
if (alignViewport.getAlignment() != null)
{
try
{
Color color = ColorUtils.getGraduatedColour(count, 0, Color.cyan,
max, Color.blue);
- anns[i] = new Annotation(String.valueOf(count),
- String.valueOf(count), '0', count, color);
+ String str = String.valueOf(count);
+ anns[i] = new Annotation(str, str, '0', count, color);
}
}
/*
- * construct the annotation, save it and add it to the displayed alignment
+ * construct or update the annotation
*/
- AlignmentAnnotation ann = new AlignmentAnnotation(counter.getName(),
- counter.getDescription(), anns);
+ AlignmentAnnotation ann = alignViewport.getAlignment()
+ .findOrCreateAnnotation(counter.getName(),
+ counter.getDescription(), false, null,
+ null);
+ ann.description = counter.getDescription();
ann.showAllColLabels = true;
ann.scaleColLabel = true;
ann.graph = AlignmentAnnotation.BAR_GRAPH;
- ourAnnots.add(ann);
- alignViewport.getAlignment().addAnnotation(ann);
+ ann.annotations = anns;
+ setGraphMinMax(ann, anns);
+ ann.validateRangeAndDisplay();
+ if (!ourAnnots.contains(ann))
+ {
+ ourAnnots.add(ann);
+ }
}
/**
import jalview.datamodel.DBRefEntry;
import jalview.datamodel.DBRefSource;
import jalview.datamodel.PDBEntry;
+import jalview.datamodel.PDBEntry.Type;
import jalview.datamodel.SequenceI;
import jalview.io.FormatAdapter;
import jalview.io.PDBFeatureSettings;
stopQuery();
return null;
}
- String ext = StructureImportSettings.getCurrentDefaultFormat()
- .equalsIgnoreCase("mmcif") ? ".cif"
- : ".xml";
+ String ext = StructureImportSettings.getDefaultStructureFileFormat()
+ .equalsIgnoreCase(Type.MMCIF.toString()) ? ".cif" : ".xml";
EBIFetchClient ebi = new EBIFetchClient();
file = ebi.fetchDataAsFile("pdb:" + id,
- StructureImportSettings.getCurrentDefaultFormat().toLowerCase(),
+ StructureImportSettings.getDefaultStructureFileFormat().toLowerCase(),
ext)
.getAbsolutePath();
stopQuery();
pdbAlignment = new FormatAdapter().readFile(file,
jalview.io.AppletFormatAdapter.FILE,
- StructureImportSettings.getCurrentDefaultFormat());
+ StructureImportSettings.getDefaultStructureFileFormat());
if (pdbAlignment != null)
{
List<SequenceI> toremove = new ArrayList<SequenceI>();
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.ColumnSelection;
+import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignViewport;
import jalview.io.FormatAdapter;
@Test(groups = "Functional")
public void testReverseSequence()
{
- String seq = "AcGtUrYkMbVdHNX";
+ String seq = "-Ac-GtU--rYkMbVdHNX-";
+ String seqRev = new StringBuilder(seq).reverse().toString();
// reverse:
SequenceI reversed = Dna.reverseSequence("Seq1", seq, false);
- assertEquals(new StringBuilder(seq).reverse()
- .toString(), reversed.getSequenceAsString());
+ assertEquals(1, reversed.getStart());
+ assertEquals(15, reversed.getEnd());
+ assertEquals(20, reversed.getLength());
+ assertEquals(seqRev, reversed.getSequenceAsString());
assertEquals("Seq1|rev", reversed.getName());
// reverse complement:
SequenceI revcomp = Dna.reverseSequence("Seq1", seq, true);
- assertEquals("XNDhBvKmRyAaCgT", revcomp.getSequenceAsString());
+ assertEquals("-XNDhBvKmRy--AaC-gT-", revcomp.getSequenceAsString());
assertEquals("Seq1|revcomp", revcomp.getName());
}
+
+ @Test(groups = "Functional")
+ public void testReverseCdna()
+ {
+ String seq = "-Ac-GtU--rYkMbVdHNX-";
+ String seqRev = new StringBuilder(seq).reverse().toString();
+ String seqDs = seq.replaceAll("-", "");
+ String seqDsRev = new StringBuilder(seqDs).reverse().toString();
+
+ SequenceI dna = new Sequence("Seq1", seq);
+ Alignment al = new Alignment(new SequenceI[] {dna});
+ al.createDatasetAlignment();
+ assertEquals(seqDs, al.getSequenceAt(0).getDatasetSequence()
+ .getSequenceAsString());
+
+ ColumnSelection cs = new ColumnSelection();
+ AlignViewportI av = new AlignViewport(al, cs);
+ Dna testee = new Dna(av, new int[] { 0, al.getWidth() - 1 });
+ AlignmentI reversed = testee.reverseCdna(false);
+ assertEquals(1, reversed.getHeight());
+ assertEquals(seqRev, reversed.getSequenceAt(0).getSequenceAsString());
+ assertEquals(seqDsRev, reversed.getSequenceAt(0).getDatasetSequence()
+ .getSequenceAsString());
+ }
}
import jalview.io.AppletFormatAdapter;
import jalview.io.FileLoader;
import jalview.structure.StructureImportSettings;
+import jalview.structure.StructureImportSettings.StructureParser;
import java.util.Vector;
Boolean.TRUE.toString());
Cache.applicationProperties.setProperty("ADD_SS_ANN",
Boolean.TRUE.toString());
+ StructureImportSettings.setDefaultStructureFileFormat("PDB");
+ StructureImportSettings
+ .setDefaultPDBFileParser(StructureParser.JALVIEW_PARSER);
}
@Test(groups = { "Functional" })
@Test(groups = { "Functional" })
public void testFileParser() throws Exception
{
- StructureImportSettings.setProcessHETATMs(false);
for (String pdbStr : testFile)
{
PDBfile mctest = new PDBfile(false, false, false, pdbStr,
validateSecStrRows(al);
}
}
- StructureImportSettings.setProcessHETATMs(true);
- for (String pdbStr : testFile)
- {
- PDBfile mctest = new PDBfile(false, false, false, pdbStr,
- AppletFormatAdapter.FILE);
- JmolParser jtest = new JmolParser(false, false, false, pdbStr,
- jalview.io.AppletFormatAdapter.FILE);
- Vector<SequenceI> seqs = jtest.getSeqs(), mcseqs = mctest.getSeqs();
- assertTrue(
- "No sequences extracted from testfile\n"
- + (jtest.hasWarningMessage() ? jtest.getWarningMessage()
- : "(No warnings raised)"), seqs != null
- && seqs.size() > 0);
- for (SequenceI sq : seqs)
- {
- assertEquals("JMol didn't process " + pdbStr
- + " to the same sequence as MCView",
- sq.getSequenceAsString(), mcseqs.remove(0)
- .getSequenceAsString());
- AlignmentI al = new Alignment(new SequenceI[] { sq });
- validateSecStrRows(al);
- }
- }
}
private void validateSecStrRows(AlignmentI al)
--- /dev/null
+package jalview.ext.jmol;
+
+import jalview.datamodel.SequenceI;
+import jalview.io.AppletFormatAdapter;
+
+import java.io.File;
+import java.io.IOException;
+import java.util.HashSet;
+import java.util.Set;
+import java.util.Vector;
+
+import MCview.PDBfile;
+
+/**
+ * This is not a unit test, rather it is a bulk End-to-End scan for sequences
+ * consistency for PDB files parsed with JmolParser vs. Jalview's PDBfile
+ * parser. The directory of PDB files to test must be provided in the launch
+ * args.
+ *
+ * @author tcnofoegbu
+ *
+ */
+public class JmolVsJalviewPDBParserEndToEndTest
+{
+
+ public static void main(String[] args)
+ {
+ if (args == null || args[0] == null)
+ {
+ System.err
+ .println("You must provide a PDB directory in the launch argument");
+ return;
+ }
+
+ // args[0] must provide the directory of PDB files to run the test with
+ String testDir = args[0];
+ System.out.println("PDB directory : " + testDir);
+ File pdbDir = new File(testDir);
+ String testFiles[] = pdbDir.list();
+ testFileParser(testDir, testFiles);
+ }
+
+ public static void testFileParser(String testDir, String[] testFiles)
+ {
+ Set<String> failedFiles = new HashSet<String>();
+ int totalSeqScanned = 0, totalFail = 0;
+ for (String pdbStr : testFiles)
+ {
+ String testFile = testDir + "/" + pdbStr;
+ PDBfile mctest = null;
+ JmolParser jtest = null;
+ try
+ {
+ mctest = new PDBfile(false, false, false, testFile,
+ AppletFormatAdapter.FILE);
+ jtest = new JmolParser(false, false, false, testFile,
+ jalview.io.AppletFormatAdapter.FILE);
+ } catch (IOException e)
+ {
+ System.err.println("Exception thrown while parsing : " + pdbStr);
+ }
+ Vector<SequenceI> seqs = jtest.getSeqs();
+ Vector<SequenceI> mcseqs = mctest.getSeqs();
+
+ for (SequenceI sq : seqs)
+ {
+ try
+ {
+ String testSeq = mcseqs.remove(0).getSequenceAsString();
+ if (!sq.getSequenceAsString().equals(testSeq))
+ {
+ ++totalFail;
+ System.err.println("Test Failed for " + pdbStr + ". Diff:");
+ System.err.println(sq.getSequenceAsString());
+ System.err.println(testSeq);
+ failedFiles.add(pdbStr);
+ }
+ ++totalSeqScanned;
+ } catch (Exception e)
+ {
+ e.printStackTrace();
+ }
+ }
+ }
+ int count = 0;
+
+ System.out.println("\n\nTotal sequence Scanned : " + totalSeqScanned);
+ System.out.println("Total sequence passed : "
+ + (totalSeqScanned - totalFail));
+ System.out.println("Total sequence failed : " + totalFail);
+ System.out
+ .println("Success rate: "
+ + ((totalSeqScanned - totalFail) * 100)
+ / totalSeqScanned + "%");
+ System.out.println("\nList of " + failedFiles.size()
+ + " file(s) with sequence diffs:");
+ for (String problemFile : failedFiles)
+ {
+ System.out.println(++count + ". " + problemFile);
+ }
+ }
+}
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
import jalview.structure.StructureImportSettings;
+import jalview.structure.StructureImportSettings.StructureParser;
import java.io.File;
al = af.getViewport().getAlignment();
pdbId = al.getSequenceAt(0).getDatasetSequence().getAllPDBEntries()
.get(0).getId();
- StructureImportSettings.setCurrentDefaultFormat("PDB");
+ StructureImportSettings.setDefaultStructureFileFormat("PDB");
+ StructureImportSettings
+ .setDefaultPDBFileParser(StructureParser.JALVIEW_PARSER);
}
@Test(groups = { "Functional" })
import jalview.gui.Jalview2XML;
import jalview.schemes.AnnotationColourGradient;
import jalview.schemes.ColourSchemeI;
+import jalview.structure.StructureImportSettings;
import jalview.viewmodel.AlignmentViewport;
import java.io.File;
+import java.time.Instant;
import java.util.ArrayList;
+import java.util.Date;
import java.util.HashMap;
import java.util.List;
import java.util.Map;
{
jalview.bin.Jalview.main(new String[] { "-props",
"test/jalview/io/testProps.jvprops" });
+ jalview.bin.Cache.setProperty("JALVIEW_NEWS_RSS_LASTMODIFIED",
+ Cache.date_format.format(Date.from(Instant.now().plusSeconds(
+ 3600))));
}
/**
@Test(groups = { "Functional" })
public void viewRefPdbAnnotation() throws Exception
{
- Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
- Boolean.TRUE.toString());
- Cache.applicationProperties.setProperty("ADD_SS_ANN",
- Boolean.TRUE.toString());
+ // TODO: Make this pass without setting StructureParser.JALVIEW_PARSER
+ // StructureImportSettings
+ // .setDefaultPDBFileParser(StructureParser.JALVIEW_PARSER);
+ StructureImportSettings.setProcessSecondaryStructure(true);
+ StructureImportSettings.setVisibleChainAnnotation(true);
AlignFrame af = new jalview.io.FileLoader().LoadFileWaitTillLoaded(
"examples/exampleFile_2_7.jar", FormatAdapter.FILE);
assertTrue("Didn't read in the example file correctly.", af != null);
}
/**
- * test store and recovery of expanded views - currently this is disabled
- * since the Desktop.explodeViews method doesn't seem to result in the views
- * being expanded to distinct align frames when executed programmatically.
+ * test store and recovery of expanded views
*
* @throws Exception
*/
@Test(groups = { "Functional" }, enabled = true)
public void testStoreAndRecoverExpandedviews() throws Exception
{
+ Desktop.instance.closeAll_actionPerformed(null);
+
AlignFrame af = new jalview.io.FileLoader().LoadFileWaitTillLoaded(
"examples/exampleFile_2_7.jar", FormatAdapter.FILE);
assertTrue("Didn't read in the example file correctly.", af != null);
+ Assert.assertEquals(Desktop.getAlignFrames().length, 1);
String afid = af.getViewport().getSequenceSetId();
- {
- final AlignFrame xaf = af;
- af = null;
- new Thread(new Runnable()
- {
- @Override
- public void run()
- {
- Desktop.instance.explodeViews(xaf);
- }
- }).start();
- Thread.sleep(1000);
- }
- // int times = 0;
- // while (++times < 5 && Desktop.getAlignFrames().length < )
- // {
- // Thread.sleep(300);
- // }
+
+ // check FileLoader returned a reference to the one alignFrame that is
+ // actually on the Desktop
+ assertTrue(
+ "Jalview2XML.loadAlignFrame() didn't return correct AlignFrame reference for multiple view window",
+ af == Desktop.getAlignFrameFor(af.getViewport()));
+
+ Desktop.explodeViews(af);
+
int oldviews = Desktop.getAlignFrames().length;
Assert.assertEquals(Desktop.getAlignFrames().length,
Desktop.getAlignmentPanels(afid).length);
import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceI;
import jalview.structure.StructureImportSettings;
+import jalview.structure.StructureImportSettings.StructureParser;
import jalview.ws.seqfetcher.DbSourceProxy;
import java.util.List;
{
Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
Boolean.TRUE.toString());
- StructureImportSettings.setCurrentDefaultFormat("PDB");
+ StructureImportSettings.setDefaultStructureFileFormat("PDB");
+ StructureImportSettings
+ .setDefaultPDBFileParser(StructureParser.JALVIEW_PARSER);
testRetrieveProteinSeqFromPDB();
}
{
Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
Boolean.TRUE.toString());
- StructureImportSettings.setCurrentDefaultFormat("mmCIF");
+ StructureImportSettings.setDefaultStructureFileFormat("mmCIF");
testRetrieveProteinSeqFromPDB();
}
// TODO delete when auto-fetching of DBRefEntry is implemented
DBRefEntry dbRef = new DBRefEntry("uniprot", "", "P00221");
- dbRef.setStartRes(1);
- dbRef.setEndRes(147);
testSeq.addDBRef(dbRef);
// testSeq.setSourceDBRef(dbRef);
DBRefEntryI expectedDBRef = new DBRefEntry();
expectedDBRef.setSource(DBRefSource.UNIPROT);
expectedDBRef.setAccessionId("P00221");
- expectedDBRef.setStartRes(1);
- expectedDBRef.setEndRes(147);
expectedDBRef.setVersion("");
Assert.assertEquals(actualValidSrcDBRef, expectedDBRef);
} catch (Exception e)
DBRefEntryI validDBRef = new DBRefEntry();
validDBRef.setSource(DBRefSource.UNIPROT);
validDBRef.setAccessionId("P00221");
- validDBRef.setStartRes(1);
- validDBRef.setEndRes(147);
validDBRef.setVersion("");
Assert.assertTrue(siftsClient.isValidDBRefEntry(validDBRef));
}
git://source.jalview.org / jalview.git / commitdiff
