+/*
+ * 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 <http://www.gnu.org/licenses/>.
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
+ */
package jalview.io;
+import java.awt.Color;
+import java.io.IOException;
+import java.lang.reflect.Constructor;
+import java.net.MalformedURLException;
+import java.util.List;
+import java.util.Vector;
+
import jalview.analysis.AlignSeq;
+import jalview.api.FeatureSettingsModelI;
+import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.DBRefEntry;
import jalview.datamodel.DBRefSource;
import jalview.datamodel.PDBEntry;
+import jalview.datamodel.PDBEntry.Type;
import jalview.datamodel.SequenceI;
-
-import java.awt.Color;
-import java.io.IOException;
-import java.util.Hashtable;
-import java.util.List;
-import java.util.Vector;
-
-import MCview.PDBChain;
+import jalview.ext.jmol.JmolParser;
+import jalview.structure.StructureImportSettings;
+import jalview.structure.StructureImportSettings.TFType;
+import mc_view.PDBChain;
public abstract class StructureFile extends AlignFile
{
-
private String id;
+ private PDBEntry.Type dbRefType;
+
/**
* set to true to add derived sequence annotations (temp factor read from
* file, or computed secondary structure) to the alignment
*/
protected boolean visibleChainAnnotation = false;
- /*
+ /**
* Set true to predict secondary structure (using JMol for protein, Annotate3D
* for RNA)
*/
- protected boolean predictSecondaryStructure = true;
+ protected boolean predictSecondaryStructure = false;
- /*
+ /**
* Set true (with predictSecondaryStructure=true) to predict secondary
* structure using an external service (currently Annotate3D for RNA only)
*/
private Vector<PDBChain> chains;
- public StructureFile(String inFile, String type) throws IOException
+ private boolean pdbIdAvailable;
+
+ private TFType temperatureFactorType = TFType.DEFAULT;
+
+ private String paeMatrix = null;
+
+ private boolean alphaFoldModel;
+
+ public void setPAEMatrix(String paeFilename)
+ {
+ paeMatrix = paeFilename;
+ }
+
+ public String getPAEMatrix()
+ {
+ return paeMatrix;
+ }
+
+ public boolean hasPAEMatrix()
+ {
+ return paeMatrix != null;
+ }
+
+ public void setTemperatureFactorType(TFType t)
{
- super(inFile, type);
+ this.temperatureFactorType = t;
+ }
+
+ public TFType getTemperatureFactorType()
+ {
+ return temperatureFactorType;
+ }
+
+ public void setAlphafoldModel(boolean afm)
+ {
+ alphaFoldModel = afm;
+ }
+
+ public boolean isAlphafoldModel()
+ {
+ return alphaFoldModel;
+ }
+
+ public StructureFile(Object inFile, DataSourceType sourceType)
+ throws IOException
+ {
+ this(inFile, sourceType, null);
+ }
+
+ public StructureFile(Object inFile, DataSourceType sourceType,
+ TFType tempfacType) throws IOException
+ {
+ super(false, inFile, sourceType);
+ this.setTemperatureFactorType(tempfacType);
+ doParse();
}
public StructureFile(FileParse fp) throws IOException
{
- super(fp);
+ this(fp, true);
}
- public StructureFile(boolean parseImmediately, String inFile, String type)
+ public StructureFile(FileParse fp, boolean doXferSettings)
throws IOException
{
- super(parseImmediately, inFile, type);
+ super(fp, doXferSettings);
+ }
+
+ public void addSettings(boolean addAlignmentAnnotations,
+ boolean predictSecondaryStructure, boolean externalSecStr)
+ {
+ this.visibleChainAnnotation = addAlignmentAnnotations;
+ this.predictSecondaryStructure = predictSecondaryStructure;
+ this.externalSecondaryStructure = externalSecStr;
+ }
+
+ public void xferSettings()
+ {
+ if (this.getDoXferSettings())
+ {
+ this.visibleChainAnnotation = StructureImportSettings
+ .isVisibleChainAnnotation();
+ this.predictSecondaryStructure = StructureImportSettings
+ .isProcessSecondaryStructure();
+ this.externalSecondaryStructure = StructureImportSettings
+ .isExternalSecondaryStructure();
+ this.temperatureFactorType = StructureImportSettings
+ .getTemperatureFactorType();
+ }
+ }
+
+ public StructureFile(boolean parseImmediately, Object dataObject,
+ DataSourceType sourceType) throws IOException
+ {
+ super(parseImmediately, dataObject, sourceType);
}
public StructureFile(boolean a, FileParse fp) throws IOException
pdbSequence.setName(getId() + "|" + pdbSequence.getName());
PDBEntry entry = new PDBEntry();
entry.setId(getId());
- entry.setType(PDBEntry.Type.PDB);
- entry.setProperty(new Hashtable());
+ entry.setFakedPDBId(!isPPDBIdAvailable());
+ entry.setType(getStructureFileType());
if (chain.id != null)
{
- entry.setChainCode(String.valueOf(chain.id));
+ entry.setChainCode(chain.id);
}
if (inFile != null)
{
DBRefEntry sourceDBRef = new DBRefEntry();
sourceDBRef.setAccessionId(getId());
sourceDBRef.setSource(DBRefSource.PDB);
- sourceDBRef.setStartRes(pdbSequence.getStart());
- sourceDBRef.setEndRes(pdbSequence.getEnd());
-
- // PDBChain objects maintain reference to dataset
- SequenceI chainseq = pdbSequence.deriveSequence();
- chainseq.setSourceDBRef(sourceDBRef);
- chainseq.addPDBId(entry);
- chainseq.addDBRef(sourceDBRef);
-
+ // TODO: specify version for 'PDB' database ref if it is read from a file.
+ // TODO: decide if jalview.io should be creating primary refs!
+ sourceDBRef.setVersion("");
+ pdbSequence.addPDBId(entry);
+ pdbSequence.addDBRef(sourceDBRef);
+ SequenceI chainseq = pdbSequence;
seqs.addElement(chainseq);
-
AlignmentAnnotation[] chainannot = chainseq.getAnnotation();
if (chainannot != null && visibleChainAnnotation)
return chainseq;
}
+ /**
+ * filetype of structure file - default is PDB
+ */
+ String structureFileType = PDBEntry.Type.PDB.toString();
+
+ protected void setStructureFileType(String structureFileType)
+ {
+ this.structureFileType = structureFileType;
+ }
+
+ /**
+ * filetype of last file processed
+ *
+ * @return
+ */
+ public String getStructureFileType()
+ {
+ return structureFileType;
+ }
+
+ @SuppressWarnings({ "unchecked", "rawtypes" })
protected void processPdbFileWithAnnotate3d(List<SequenceI> rna)
throws Exception
{
{
// TODO: use the PDB ID of the structure if one is available, to save
// bandwidth and avoid uploading the whole structure to the service
- Object annotate3d = cl.getConstructor(new Class[] {}).newInstance(
- new Object[] {});
- AlignmentI al = ((AlignmentI) cl.getMethod("getRNAMLFor",
- new Class[] { FileParse.class }).invoke(annotate3d,
- new Object[] { new FileParse(getDataName(), type) }));
+ Object annotate3d = cl.getConstructor(new Class[] {})
+ .newInstance(new Object[] {});
+ AlignmentI al = ((AlignmentI) cl
+ .getMethod("getRNAMLFor", new Class[]
+ { FileParse.class })
+ .invoke(annotate3d, new Object[]
+ { new FileParse(getDataName(), dataSourceType) }));
for (SequenceI sq : al.getSequences())
{
if (sq.getDatasetSequence() != null)
}
}
- protected void replaceAndUpdateChains(List<SequenceI> prot,
- AlignmentI al,
+ @SuppressWarnings("unchecked")
+ protected void replaceAndUpdateChains(List<SequenceI> prot, AlignmentI al,
String pep, boolean b)
{
List<List<? extends Object>> replaced = AlignSeq
}
}
- public PDBChain findChain(String id) throws Exception
+ /**
+ * Predict secondary structure for RNA and/or protein sequences and add as
+ * annotations
+ *
+ * @param rnaSequences
+ * @param proteinSequences
+ */
+ protected void addSecondaryStructure(List<SequenceI> rnaSequences,
+ List<SequenceI> proteinSequences)
+ {
+ /*
+ * Currently using Annotate3D for RNA, but only if the 'use external
+ * prediction' flag is set
+ */
+ if (externalSecondaryStructure && rnaSequences.size() > 0)
+ {
+ try
+ {
+ processPdbFileWithAnnotate3d(rnaSequences);
+ } catch (Exception x)
+ {
+ System.err.println("Exceptions when dealing with RNA in pdb file");
+ x.printStackTrace();
+
+ }
+ }
+
+ /*
+ * Currently using JMol PDB parser for peptide
+ */
+ if (proteinSequences.size() > 0)
+ {
+ try
+ {
+ processWithJmolParser(proteinSequences, true);
+ } catch (Exception x)
+ {
+ System.err.println(
+ "Exceptions from Jmol when processing data in pdb file");
+ x.printStackTrace();
+ }
+ }
+ }
+
+ private void processWithJmolParser(List<SequenceI> prot,
+ boolean doXferSettings) throws MalformedURLException, IOException
+ {
+ FileParse fp = new FileParse(getDataName(), dataSourceType);
+
+ StructureImportSettings.setShowSeqFeatures(false);
+ StructureImportSettings.setVisibleChainAnnotation(false);
+ StructureImportSettings
+ .setProcessSecondaryStructure(predictSecondaryStructure);
+ StructureImportSettings
+ .setExternalSecondaryStructure(externalSecondaryStructure);
+ StructureImportSettings.setTemperatureFactorType(temperatureFactorType);
+ JmolParser jmf = new JmolParser(fp, doXferSettings);
+ AlignmentI al = new Alignment((SequenceI[]) jmf.getSeqsAsArray());
+ jmf.addAnnotations(al);
+ for (SequenceI sq : al.getSequences())
+ {
+ if (sq.getDatasetSequence() != null)
+ {
+ sq.getDatasetSequence().getAllPDBEntries().clear();
+ }
+ else
+ {
+ sq.getAllPDBEntries().clear();
+ }
+ }
+ replaceAndUpdateChains(prot, al, AlignSeq.PEP, false);
+ StructureImportSettings.setShowSeqFeatures(true);
+ }
+
+ /**
+ * Answers the first PDBChain found matching the given id, or null if none is
+ * found
+ *
+ * @param id
+ * @return
+ */
+ public PDBChain findChain(String id)
{
for (PDBChain chain : getChains())
{
- if (chain.id.equalsIgnoreCase(id))
+ if (chain.id.equals(id))
{
return chain;
}
}
- throw new Exception("PDB chain not Found!");
+ return null;
}
public void makeResidueList()
public static boolean isRNA(SequenceI seq)
{
- for (char c : seq.getSequence())
+ int length = seq.getLength();
+ for (int i = 0; i < length; i++)
{
+ char c = seq.getCharAt(i);
if ((c != 'A') && (c != 'C') && (c != 'G') && (c != 'U'))
{
return false;
* make a friendly ID string.
*
* @param dataName
- * @return truncated dataName to after last '/'
+ * @return truncated dataName to after last '/' and pruned .extension if
+ * present
*/
protected String safeName(String dataName)
{
{
dataName = dataName.substring(p + 1);
}
+ if (dataName.indexOf(".") > -1)
+ {
+ dataName = dataName.substring(0, dataName.lastIndexOf("."));
+ }
return dataName;
}
{
this.chains = chains;
}
+
+ public Type getDbRefType()
+ {
+ return dbRefType;
+ }
+
+ public void setDbRefType(String dbRefType)
+ {
+ this.dbRefType = Type.getType(dbRefType);
+ }
+
+ public void setDbRefType(Type dbRefType)
+ {
+ this.dbRefType = dbRefType;
+ }
+
+ /**
+ * Returns a descriptor for suitable feature display settings with
+ * <ul>
+ * <li>ResNums or insertions features visible</li>
+ * <li>insertions features coloured red</li>
+ * <li>ResNum features coloured by label</li>
+ * <li>Insertions displayed above (on top of) ResNums</li>
+ * </ul>
+ */
+ @Override
+ public FeatureSettingsModelI getFeatureColourScheme()
+ {
+ return new PDBFeatureSettings();
+ }
+
+ /**
+ * Answers true if the structure file has a PDBId
+ *
+ * @return
+ */
+ public boolean isPPDBIdAvailable()
+ {
+ return pdbIdAvailable;
+ }
+
+ public void setPDBIdAvailable(boolean pdbIdAvailable)
+ {
+ this.pdbIdAvailable = pdbIdAvailable;
+ }
}
git://source.jalview.org / jalview.git / blobdiff