/*
* Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
* Copyright (C) $$Year-Rel$$ The Jalview Authors
*
* This file is part of Jalview.
*
* Jalview is free software: you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation, either version 3
* of the License, or (at your option) any later version.
*
* Jalview is distributed in the hope that it will be useful, but
* WITHOUT ANY WARRANTY; without even the implied warranty
* of MERCHANTABILITY or FITNESS FOR A PARTICULAR
* PURPOSE. See the GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with Jalview. If not, see .
* The Jalview Authors are detailed in the 'AUTHORS' file.
*/
package jalview.io;
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 jalview.structure.StructureImportSettings;
import java.awt.Color;
import java.io.IOException;
import java.lang.reflect.Constructor;
import java.util.List;
import java.util.Vector;
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 = false;
/**
* Set true (with predictSecondaryStructure=true) to predict secondary
* structure using an external service (currently Annotate3D for RNA only)
*/
protected boolean externalSecondaryStructure = false;
private Vector chains;
private boolean pdbIdAvailable;
public StructureFile(Object inFile, DataSourceType sourceType)
throws IOException
{
super(inFile, sourceType);
}
public StructureFile(FileParse fp) throws IOException
{
super(fp);
}
public void addSettings(boolean addAlignmentAnnotations,
boolean predictSecondaryStructure, boolean externalSecStr)
{
this.visibleChainAnnotation = addAlignmentAnnotations;
this.predictSecondaryStructure = predictSecondaryStructure;
this.externalSecondaryStructure = externalSecStr;
}
public void xferSettings()
{
this.visibleChainAnnotation = StructureImportSettings
.isVisibleChainAnnotation();
this.predictSecondaryStructure = StructureImportSettings
.isProcessSecondaryStructure();
this.externalSecondaryStructure = StructureImportSettings
.isExternalSecondaryStructure();
}
public StructureFile(boolean parseImmediately, Object dataObject,
DataSourceType sourceType) throws IOException
{
super(parseImmediately, dataObject, sourceType);
}
public StructureFile(boolean a, FileParse fp) throws IOException
{
super(a, fp);
}
public StructureFile()
{
}
protected SequenceI postProcessChain(PDBChain chain)
{
SequenceI pdbSequence = chain.sequence;
pdbSequence.setName(getId() + "|" + pdbSequence.getName());
PDBEntry entry = new PDBEntry();
entry.setId(getId());
entry.setType(getStructureFileType());
if (chain.id != null)
{
entry.setChainCode(chain.id);
}
if (inFile != null)
{
entry.setFile(inFile.getAbsolutePath());
}
else
{
entry.setFile(getDataName());
}
DBRefEntry sourceDBRef = new DBRefEntry();
sourceDBRef.setAccessionId(getId());
sourceDBRef.setSource(DBRefSource.PDB);
// 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)
{
for (int ai = 0; ai < chainannot.length; ai++)
{
chainannot[ai].visible = visibleChainAnnotation;
annotations.addElement(chainannot[ai]);
}
}
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 rna)
throws Exception
{
// System.out.println("this is a PDB format and RNA sequence");
// note: we use reflection here so that the applet can compile and run
// without the HTTPClient bits and pieces needed for accessing Annotate3D
// web service
try
{
Class cl = Class.forName("jalview.ws.jws1.Annotate3D");
if (cl != null)
{
// 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(), dataSourceType) }));
for (SequenceI sq : al.getSequences())
{
if (sq.getDatasetSequence() != null)
{
if (sq.getDatasetSequence().getAllPDBEntries() != null)
{
sq.getDatasetSequence().getAllPDBEntries().clear();
}
}
else
{
if (sq.getAllPDBEntries() != null)
{
sq.getAllPDBEntries().clear();
}
}
}
replaceAndUpdateChains(rna, al, AlignSeq.DNA, false);
}
} catch (ClassNotFoundException x)
{
// ignore classnotfounds - occurs in applet
}
}
@SuppressWarnings("unchecked")
protected void replaceAndUpdateChains(List prot, AlignmentI al,
String pep, boolean b)
{
List> replaced = AlignSeq
.replaceMatchingSeqsWith(seqs, annotations, prot, al, pep,
false);
for (PDBChain ch : getChains())
{
int p = 0;
for (SequenceI sq : (List) replaced.get(0))
{
p++;
if (sq == ch.sequence || sq.getDatasetSequence() == ch.sequence)
{
p = -p;
break;
}
}
if (p < 0)
{
p = -p - 1;
// set shadow entry for chains
ch.shadow = (SequenceI) replaced.get(1).get(p);
ch.shadowMap = ((AlignSeq) replaced.get(2).get(p))
.getMappingFromS1(false);
}
}
}
/**
* Predict secondary structure for RNA and/or protein sequences and add as
* annotations
*
* @param rnaSequences
* @param proteinSequences
*/
protected void addSecondaryStructure(List rnaSequences,
List 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);
} catch (Exception x)
{
System.err.println(
"Exceptions from Jmol when processing data in pdb file");
x.printStackTrace();
}
}
}
@SuppressWarnings({ "unchecked", "rawtypes" })
private void processWithJmolParser(List prot) throws Exception
{
try
{
Class cl = Class.forName("jalview.ext.jmol.JmolParser");
if (cl != null)
{
final Constructor constructor = cl
.getConstructor(new Class[]
{ FileParse.class });
final Object[] args = new Object[] {
new FileParse(getDataName(), dataSourceType) };
StructureImportSettings.setShowSeqFeatures(false);
StructureImportSettings.setVisibleChainAnnotation(false);
StructureImportSettings
.setProcessSecondaryStructure(predictSecondaryStructure);
StructureImportSettings
.setExternalSecondaryStructure(externalSecondaryStructure);
Object jmf = constructor.newInstance(args);
AlignmentI al = new Alignment((SequenceI[]) cl
.getMethod("getSeqsAsArray", new Class[] {}).invoke(jmf));
cl.getMethod("addAnnotations", new Class[] { AlignmentI.class })
.invoke(jmf, al);
for (SequenceI sq : al.getSequences())
{
if (sq.getDatasetSequence() != null)
{
sq.getDatasetSequence().getAllPDBEntries().clear();
}
else
{
sq.getAllPDBEntries().clear();
}
}
replaceAndUpdateChains(prot, al, AlignSeq.PEP, false);
}
} catch (ClassNotFoundException q)
{
}
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.equals(id))
{
return chain;
}
}
return null;
}
public void makeResidueList()
{
for (PDBChain chain : getChains())
{
chain.makeResidueList(visibleChainAnnotation);
}
}
public void makeCaBondList()
{
for (PDBChain chain : getChains())
{
chain.makeCaBondList();
}
}
public void setChargeColours()
{
for (PDBChain chain : getChains())
{
chain.setChargeColours();
}
}
public void setColours(jalview.schemes.ColourSchemeI cs)
{
for (PDBChain chain : getChains())
{
chain.setChainColours(cs);
}
}
public void setChainColours()
{
int i = 0;
for (PDBChain chain : getChains())
{
chain.setChainColours(Color.getHSBColor(1.0f / i++, .4f, 1.0f));
}
}
public static boolean isRNA(SequenceI seq)
{
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;
}
}
return true;
}
/**
* make a friendly ID string.
*
* @param dataName
* @return truncated dataName to after last '/' and pruned .extension if
* present
*/
protected String safeName(String dataName)
{
int p = 0;
while ((p = dataName.indexOf("/")) > -1 && p < dataName.length())
{
dataName = dataName.substring(p + 1);
}
if (dataName.indexOf(".") > -1)
{
dataName = dataName.substring(0, dataName.lastIndexOf("."));
}
return dataName;
}
public String getId()
{
return id;
}
public void setId(String id)
{
this.id = id;
}
public Vector getChains()
{
return chains;
}
public void setChains(Vector chains)
{
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
*
* - ResNums or insertions features visible
* - insertions features coloured red
* - ResNum features coloured by label
* - Insertions displayed above (on top of) ResNums
*
*/
@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;
}
}