2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
23 import jalview.analysis.AlignSeq;
24 import jalview.datamodel.AlignmentAnnotation;
25 import jalview.datamodel.Annotation;
26 import jalview.datamodel.Mapping;
27 import jalview.datamodel.Sequence;
28 import jalview.datamodel.SequenceFeature;
29 import jalview.datamodel.SequenceI;
30 import jalview.schemes.ColourSchemeI;
31 import jalview.schemes.ResidueProperties;
32 import jalview.structure.StructureMapping;
33 import jalview.structure.StructureViewSettings;
35 import java.awt.Color;
36 import java.util.List;
37 import java.util.Vector;
42 * SequenceFeature group for PDB File features added to sequences
44 private static final String PDBFILEFEATURE = "PDBFile";
46 private static final String IEASTATUS = "IEA:jalview";
50 public Vector<Bond> bonds = new Vector<Bond>();
52 public Vector<Atom> atoms = new Vector<Atom>();
54 public Vector<Residue> residues = new Vector<Residue>();
59 * sequence is the sequence extracted by the chain parsing code
61 public SequenceI sequence;
64 * shadow is the sequence created by any other parsing processes (e.g. Jmol,
67 public SequenceI shadow = null;
69 public boolean isNa = false;
71 public boolean isVisible = true;
73 public int pdbstart = 0;
75 public int pdbend = 0;
77 public int seqstart = 0;
79 public int seqend = 0;
81 public String pdbid = "";
83 public PDBChain(String pdbid, String id)
85 this.pdbid = pdbid.toLowerCase();
90 * character used to write newlines
92 protected String newline = System.getProperty("line.separator");
94 public Mapping shadowMap;
96 public void setNewlineString(String nl)
101 public String getNewlineString()
106 public String print()
108 StringBuilder tmp = new StringBuilder(256);
112 tmp.append(b.at1.resName).append(" ").append(b.at1.resNumber)
113 .append(" ").append(offset).append(newline);
116 return tmp.toString();
120 * Annotate the residues with their corresponding positions in s1 using the
121 * alignment in as NOTE: This clears all atom.alignmentMapping values on the
127 public void makeExactMapping(AlignSeq as, SequenceI s1)
129 int pdbpos = as.getSeq2Start() - 2;
130 int alignpos = s1.getStart() + as.getSeq1Start() - 3;
131 // first clear out any old alignmentMapping values:
132 for (Atom atom : atoms)
134 atom.alignmentMapping = -1;
136 // and now trace the alignment onto the atom set.
137 for (int i = 0; i < as.astr1.length(); i++)
139 if (as.astr1.charAt(i) != '-')
144 if (as.astr2.charAt(i) != '-')
149 if (as.astr1.charAt(i) == as.astr2.charAt(i))
151 Residue res = residues.elementAt(pdbpos);
152 for (Atom atom : res.atoms)
154 atom.alignmentMapping = alignpos;
161 * copy over the RESNUM seqfeatures from the internal chain sequence to the
166 * The Status of the transferred annotation
167 * @return the features added to sq (or its dataset)
169 public SequenceFeature[] transferRESNUMFeatures(SequenceI seq,
173 while (sq != null && sq.getDatasetSequence() != null)
175 sq = sq.getDatasetSequence();
182 * Remove any existing features for this chain if they exist ?
183 * SequenceFeature[] seqsfeatures=seq.getSequenceFeatures(); int
184 * totfeat=seqsfeatures.length; // Remove any features for this exact chain
185 * ? for (int i=0; i<seqsfeatures.length; i++) { }
189 status = PDBChain.IEASTATUS;
191 SequenceFeature[] features = sequence.getSequenceFeatures();
192 for (int i = 0; i < features.length; i++)
194 if (features[i].getFeatureGroup().equals(pdbid))
196 SequenceFeature tx = new SequenceFeature(features[i]);
197 tx.setBegin(1 + residues.elementAt(tx.getBegin() - offset).atoms
198 .elementAt(0).alignmentMapping);
199 tx.setEnd(1 + residues.elementAt(tx.getEnd() - offset).atoms
200 .elementAt(0).alignmentMapping);
202 + ((tx.getStatus() == null || tx.getStatus().length() == 0) ? ""
203 : ":" + tx.getStatus()));
204 if (tx.begin != 0 && tx.end != 0)
206 sq.addSequenceFeature(tx);
214 * Traverses the list of residues and constructs bonds where CA-to-CA atoms or
215 * P-to-P atoms are found. Also sets the 'isNa' flag if more than 99% of
216 * residues contain a P not a CA.
218 public void makeCaBondList()
222 for (int i = 0; i < (residues.size() - 1); i++)
224 Residue tmpres = residues.elementAt(i);
225 Residue tmpres2 = residues.elementAt(i + 1);
226 Atom at1 = tmpres.findAtom("CA");
227 Atom at2 = tmpres2.findAtom("CA");
229 if ((at1 == null) && (at2 == null))
232 at1 = tmpres.findAtom("P");
233 at2 = tmpres2.findAtom("P");
235 if ((at1 != null) && (at2 != null))
237 if (at1.chain.equals(at2.chain))
248 System.out.println("not found " + i);
253 * If > 99% 'P', flag as nucleotide; note the count doesn't include the last
256 if (residues.size() > 1 && (numNa / (residues.size() - 1) > 0.99))
263 * Construct a bond from atom1 to atom2 and add it to the list of bonds for
269 public void makeBond(Atom at1, Atom at2)
271 bonds.addElement(new Bond(at1, at2));
275 * Traverses the list of atoms and
277 * <li>constructs a list of Residues, each containing all the atoms that share
278 * the same residue number</li>
279 * <li>adds a RESNUM sequence feature for each position</li>
280 * <li>creates the sequence string</li>
281 * <li>determines if nucleotide</li>
282 * <li>saves the residue number of the first atom as 'offset'</li>
283 * <li>adds temp factor annotation if the flag is set to do so</li>
286 * @param visibleChainAnnotation
288 public void makeResidueList(boolean visibleChainAnnotation)
292 boolean deoxyn = false;
293 boolean nucleotide = false;
294 StringBuilder seq = new StringBuilder(256);
295 Vector<SequenceFeature> resFeatures = new Vector<SequenceFeature>();
296 Vector<Annotation> resAnnotation = new Vector<Annotation>();
297 int i, iSize = atoms.size() - 1;
300 for (i = 0; i <= iSize; i++)
302 Atom tmp = atoms.elementAt(i);
303 resNumber = tmp.resNumber;
304 insCode = tmp.insCode;
314 Vector<Atom> resAtoms = new Vector<Atom>();
315 // Add atoms to a vector while the residue number
316 // remains the same as the first atom's resNumber (res)
317 while ((resNumber == res) && (ins == insCode) && (i < atoms.size()))
319 resAtoms.add(atoms.elementAt(i));
322 if (i < atoms.size())
324 resNumber = atoms.elementAt(i).resNumber;
325 insCode = atoms.elementAt(i).insCode;
333 // We need this to keep in step with the outer for i = loop
336 // Add inserted residues as features to the base residue
337 Atom currAtom = resAtoms.get(0);
338 if (currAtom.insCode != ' '
339 && !residues.isEmpty()
340 && residues.lastElement().atoms.get(0).resNumber == currAtom.resNumber)
342 SequenceFeature sf = new SequenceFeature("INSERTION",
343 currAtom.resName + ":" + currAtom.resNumIns + " " + pdbid
344 + id, "", offset + count - 1, offset + count - 1,
346 resFeatures.addElement(sf);
347 residues.lastElement().atoms.addAll(resAtoms);
352 // boolean baseDetected = false;
353 // for (Atom resAtom : resAtoms)
355 // if (resAtom.insCode == ' ')
357 // baseDetected = true;
360 // if (!baseDetected)
364 // Make a new Residue object with the new atoms vector
365 residues.addElement(new Residue(resAtoms, resNumber - 1, count));
367 Residue tmpres = residues.lastElement();
368 Atom tmpat = tmpres.atoms.get(0);
369 // Make A new SequenceFeature for the current residue numbering
370 SequenceFeature sf = new SequenceFeature("RESNUM", tmpat.resName
371 + ":" + tmpat.resNumIns + " " + pdbid + id, "", offset
372 + count, offset + count, pdbid);
373 // MCview.PDBChain.PDBFILEFEATURE);
374 resFeatures.addElement(sf);
375 resAnnotation.addElement(new Annotation(tmpat.tfactor));
376 // Keep totting up the sequence
378 if ((symbol = ResidueProperties.getAA3Hash().get(tmpat.resName)) == null)
380 String nucname = tmpat.resName.trim();
381 // use the aaIndex rather than call 'toLower' - which would take a bit
383 deoxyn = nucname.length() == 2
384 && ResidueProperties.aaIndex[nucname.charAt(0)] == ResidueProperties.aaIndex['D'];
385 if (tmpat.name.equalsIgnoreCase("CA")
386 || ResidueProperties.nucleotideIndex[nucname
387 .charAt((deoxyn ? 1 : 0))] == -1)
390 // System.err.println("PDBReader:Null aa3Hash for " +
397 seq.append(nucname.charAt((deoxyn ? 1 : 0)));
405 .println("Warning: mixed nucleotide and amino acid chain.. its gonna do bad things to you!");
407 seq.append(ResidueProperties.aa[((Integer) symbol).intValue()]);
418 sequence = new Sequence(id, seq.toString(), offset, resNumber - 1); // Note:
422 // Add normalised feature scores to RESNUM indicating start/end of sequence
423 // sf.setScore(offset+count);
425 // System.out.println("PDB Sequence is :\nSequence = " + seq);
426 // System.out.println("No of residues = " + residues.size());
428 if (StructureViewSettings.isShowSeqFeatures())
430 for (i = 0, iSize = resFeatures.size(); i < iSize; i++)
432 sequence.addSequenceFeature(resFeatures.elementAt(i));
433 resFeatures.setElementAt(null, i);
436 if (visibleChainAnnotation)
438 Annotation[] annots = new Annotation[resAnnotation.size()];
440 for (i = 0, iSize = annots.length; i < iSize; i++)
442 annots[i] = resAnnotation.elementAt(i);
443 if (annots[i].value > max)
445 max = annots[i].value;
447 resAnnotation.setElementAt(null, i);
450 AlignmentAnnotation tfactorann = new AlignmentAnnotation(
451 "Temperature Factor", "Temperature Factor for " + pdbid + id,
452 annots, 0, max, AlignmentAnnotation.LINE_GRAPH);
453 tfactorann.setSequenceRef(sequence);
454 sequence.addAlignmentAnnotation(tfactorann);
459 * Colour start/end of bonds by charge
461 * <li>ASP and GLU red</li>
462 * <li>LYS and ARG blue</li>
463 * <li>CYS yellow</li>
464 * <li>others light gray</li>
467 public void setChargeColours()
471 if (b.at1 != null && b.at2 != null)
473 b.startCol = getChargeColour(b.at1.resName);
474 b.endCol = getChargeColour(b.at2.resName);
478 b.startCol = Color.gray;
479 b.endCol = Color.gray;
484 public static Color getChargeColour(String resName)
486 Color result = Color.lightGray;
487 if ("ASP".equals(resName) || "GLU".equals(resName))
491 else if ("LYS".equals(resName) || "ARG".equals(resName))
495 else if ("CYS".equals(resName))
497 result = Color.yellow;
503 * Sets the start/end colours of bonds to those of the start/end atoms
504 * according to the specified colour scheme. Note: currently only works for
509 public void setChainColours(ColourSchemeI cs)
516 index = ResidueProperties.aa3Hash.get(b.at1.resName).intValue();
517 b.startCol = cs.findColour(ResidueProperties.aa[index].charAt(0));
519 index = ResidueProperties.aa3Hash.get(b.at2.resName).intValue();
520 b.endCol = cs.findColour(ResidueProperties.aa[index].charAt(0));
522 } catch (Exception e)
524 b.startCol = Color.gray;
525 b.endCol = Color.gray;
530 public void setChainColours(Color col)
540 * copy any sequence annotation onto the sequence mapped using the provided
544 * - positional mapping between destination sequence and pdb resnum
546 * - mapping between destination sequence and local chain
548 public void transferResidueAnnotation(StructureMapping mapping,
549 jalview.datamodel.Mapping sqmpping)
551 SequenceI sq = mapping.getSequence();
555 while (dsq.getDatasetSequence() != null)
557 dsq = dsq.getDatasetSequence();
559 // any annotation will be transferred onto the dataset sequence
561 if (shadow != null && shadow.getAnnotation() != null)
564 for (AlignmentAnnotation ana : shadow.getAnnotation())
566 List<AlignmentAnnotation> transfer = sq.getAlignmentAnnotations(
567 ana.getCalcId(), ana.label);
568 if (transfer == null || transfer.size() == 0)
570 ana = new AlignmentAnnotation(ana);
571 ana.liftOver(sequence, shadowMap);
572 ana.liftOver(dsq, sqmpping);
573 dsq.addAlignmentAnnotation(ana);
583 if (sequence != null && sequence.getAnnotation() != null)
585 for (AlignmentAnnotation ana : sequence.getAnnotation())
587 List<AlignmentAnnotation> transfer = sq
588 .getAlignmentAnnotations(ana.getCalcId(), ana.label);
589 if (transfer == null || transfer.size() == 0)
591 ana = new AlignmentAnnotation(ana);
592 ana.liftOver(dsq, sqmpping);
593 // mapping.transfer(ana);
604 // Useful for debugging mappings - adds annotation for mapped position
605 float min = -1, max = 0;
606 Annotation[] an = new Annotation[sq.getEnd() - sq.getStart() + 1];
607 for (int i = sq.getStart(), j = sq.getEnd(), k = 0; i <= j; i++, k++)
609 int prn = mapping.getPDBResNum(k + 1);
611 an[k] = new Annotation(prn);
629 sq.addAlignmentAnnotation(new AlignmentAnnotation("PDB.RESNUM",
630 "PDB Residue Numbering for " + this.pdbid + ":" + this.id,
631 an, min, max, AlignmentAnnotation.LINE_GRAPH));