2 * Jalview - A Sequence Alignment Editor and Viewer (Version 2.6)
3 * Copyright (C) 2010 J Procter, AM Waterhouse, G Barton, M Clamp, S Searle
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 of the License, or (at your option) any later version.
11 * Jalview is distributed in the hope that it will be useful, but
12 * WITHOUT ANY WARRANTY; without even the implied warranty
13 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
14 * PURPOSE. See the GNU General Public License for more details.
16 * You should have received a copy of the GNU General Public License along with Jalview. If not, see <http://www.gnu.org/licenses/>.
24 import jalview.analysis.*;
25 import jalview.datamodel.*;
26 import jalview.schemes.*;
27 import jalview.structure.StructureMapping;
32 * SequenceFeature group for PDB File features added to sequences
34 private static final String PDBFILEFEATURE = "PDBFile";
36 private static final String IEASTATUS = "IEA:jalview";
40 public Vector bonds = new Vector();
42 public Vector atoms = new Vector();
44 public Vector residues = new Vector();
48 public Sequence sequence;
50 public boolean isNa = false;
52 public boolean isVisible = true;
54 public int pdbstart = 0;
56 public int pdbend = 0;
58 public int seqstart = 0;
60 public int seqend = 0;
62 public String pdbid = "";
64 public PDBChain(String pdbid, String id)
66 this.pdbid = pdbid.toLowerCase();
71 * character used to write newlines
73 protected String newline = System.getProperty("line.separator");
75 public void setNewlineString(String nl)
80 public String getNewlineString()
89 for (int i = 0; i < bonds.size(); i++)
91 tmp = tmp + ((Bond) bonds.elementAt(i)).at1.resName + " "
92 + ((Bond) bonds.elementAt(i)).at1.resNumber + " " + offset
100 * Annotate the residues with their corresponding positions in s1 using the
105 * @return last position in s1 for the last position in the chain
107 public void makeExactMapping(AlignSeq as, SequenceI s1)
109 int pdbpos = as.getSeq2Start() - 2;
110 int alignpos = s1.getStart() + as.getSeq1Start() - 3;
112 for (int i = 0; i < as.astr1.length(); i++)
114 if (as.astr1.charAt(i) != '-')
119 if (as.astr2.charAt(i) != '-')
124 if (as.astr1.charAt(i) == as.astr2.charAt(i))
126 Residue res = (Residue) residues.elementAt(pdbpos);
127 Enumeration en = res.atoms.elements();
128 while (en.hasMoreElements())
130 Atom atom = (Atom) en.nextElement();
131 atom.alignmentMapping = alignpos;
138 * copy over the RESNUM seqfeatures from the internal chain sequence to the
143 * The Status of the transferred annotation
144 * @return the features added to sq (or its dataset)
146 public SequenceFeature[] transferRESNUMFeatures(SequenceI seq,
150 while (sq != null && sq.getDatasetSequence() != null)
152 sq = sq.getDatasetSequence();
159 * Remove any existing features for this chain if they exist ?
160 * SequenceFeature[] seqsfeatures=seq.getSequenceFeatures(); int
161 * totfeat=seqsfeatures.length; // Remove any features for this exact chain
162 * ? for (int i=0; i<seqsfeatures.length; i++) { }
166 status = PDBChain.IEASTATUS;
168 SequenceFeature[] features = sequence.getSequenceFeatures();
169 for (int i = 0; i < features.length; i++)
171 if (features[i].getFeatureGroup().equals(pdbid))
173 SequenceFeature tx = new SequenceFeature(features[i]);
174 tx.setBegin(1 + ((Atom) ((Residue) residues.elementAt(tx.getBegin()
175 - offset)).atoms.elementAt(0)).alignmentMapping);
176 tx.setEnd(1 + ((Atom) ((Residue) residues.elementAt(tx.getEnd()
177 - offset)).atoms.elementAt(0)).alignmentMapping);
179 + ((tx.getStatus() == null || tx.getStatus().length() == 0) ? ""
180 : ":" + tx.getStatus()));
181 if (tx.begin != 0 && tx.end != 0)
182 sq.addSequenceFeature(tx);
188 public void makeCaBondList()
192 for (int i = 0; i < (residues.size() - 1); i++)
194 Residue tmpres = (Residue) residues.elementAt(i);
195 Residue tmpres2 = (Residue) residues.elementAt(i + 1);
196 Atom at1 = tmpres.findAtom("CA");
197 Atom at2 = tmpres2.findAtom("CA");
199 if ((at1 == null) && (at2 == null))
202 at1 = tmpres.findAtom("P");
203 at2 = tmpres2.findAtom("P");
205 if ((at1 != null) && (at2 != null))
207 if (at1.chain.equals(at2.chain))
218 System.out.println("not found " + i);
221 if (numNa > 0 && ((numNa / residues.size()) > 0.99))
227 public void makeBond(Atom at1, Atom at2)
229 float[] start = new float[3];
230 float[] end = new float[3];
240 bonds.addElement(new Bond(start, end, at1, at2));
243 public void makeResidueList()
247 boolean nucleotide = false;
248 StringBuffer seq = new StringBuffer();
249 Vector resFeatures = new Vector();
250 Vector resAnnotation = new Vector();
251 int i, iSize = atoms.size() - 1;
253 for (i = 0; i <= iSize; i++)
255 Atom tmp = (Atom) atoms.elementAt(i);
256 resNumber = tmp.resNumber;
264 Vector resAtoms = new Vector();
265 // Add atoms to a vector while the residue number
266 // remains the same as the first atom's resNumber (res)
267 while ((resNumber == res) && (i < atoms.size()))
269 resAtoms.addElement((Atom) atoms.elementAt(i));
272 if (i < atoms.size())
274 resNumber = ((Atom) atoms.elementAt(i)).resNumber;
282 // We need this to keep in step with the outer for i = loop
285 // Make a new Residue object with the new atoms vector
286 residues.addElement(new Residue(resAtoms, resNumber - 1, count));
288 Residue tmpres = (Residue) residues.lastElement();
289 Atom tmpat = (Atom) tmpres.atoms.elementAt(0);
290 // Make A new SequenceFeature for the current residue numbering
291 SequenceFeature sf = new SequenceFeature("RESNUM", tmpat.resName
292 + ":" + tmpat.resNumIns + " " + pdbid + id, "", offset
293 + count, offset + count, pdbid);
294 // MCview.PDBChain.PDBFILEFEATURE);
295 resFeatures.addElement(sf);
296 resAnnotation.addElement(new Annotation(tmpat.tfactor));
297 // Keep totting up the sequence
298 if ((symbol = ResidueProperties.getAA3Hash().get(tmpat.resName)) == null)
300 String nucname = tmpat.resName.trim();
301 if (tmpat.name.equalsIgnoreCase("CA")
302 || ResidueProperties.nucleotideIndex[nucname.charAt(0)] == -1)
305 // System.err.println("PDBReader:Null aa3Hash for " +
312 seq.append(nucname.charAt(0));
320 .println("Warning: mixed nucleotide and amino acid chain.. its gonna do bad things to you!");
322 seq.append(ResidueProperties.aa[((Integer) symbol).intValue()]);
332 sequence = new Sequence(id, seq.toString(), offset, resNumber - 1); // Note:
336 // Add normalised feature scores to RESNUM indicating start/end of sequence
337 // sf.setScore(offset+count);
339 // System.out.println("PDB Sequence is :\nSequence = " + seq);
340 // System.out.println("No of residues = " + residues.size());
341 for (i = 0, iSize = resFeatures.size(); i < iSize; i++)
343 sequence.addSequenceFeature((SequenceFeature) resFeatures
345 resFeatures.setElementAt(null, i);
347 Annotation[] annots = new Annotation[resAnnotation.size()];
349 for (i = 0, iSize = annots.length; i < iSize; i++)
351 annots[i] = (Annotation) resAnnotation.elementAt(i);
352 if (annots[i].value > max)
353 max = annots[i].value;
354 resAnnotation.setElementAt(null, i);
356 AlignmentAnnotation tfactorann = new AlignmentAnnotation(
357 "PDB.TempFactor", "Temperature Factor for "
358 + sequence.getName(), annots, 0, max,
359 AlignmentAnnotation.LINE_GRAPH);
360 tfactorann.setSequenceRef(sequence);
361 sequence.addAlignmentAnnotation(tfactorann);
364 public void setChargeColours()
366 for (int i = 0; i < bonds.size(); i++)
370 Bond b = (Bond) bonds.elementAt(i);
372 if (b.at1.resName.equalsIgnoreCase("ASP")
373 || b.at1.resName.equalsIgnoreCase("GLU"))
375 b.startCol = Color.red;
377 else if (b.at1.resName.equalsIgnoreCase("LYS")
378 || b.at1.resName.equalsIgnoreCase("ARG"))
380 b.startCol = Color.blue;
382 else if (b.at1.resName.equalsIgnoreCase("CYS"))
384 b.startCol = Color.yellow;
388 b.startCol = Color.lightGray;
391 if (b.at2.resName.equalsIgnoreCase("ASP")
392 || b.at2.resName.equalsIgnoreCase("GLU"))
394 b.endCol = Color.red;
396 else if (b.at2.resName.equalsIgnoreCase("LYS")
397 || b.at2.resName.equalsIgnoreCase("ARG"))
399 b.endCol = Color.blue;
401 else if (b.at2.resName.equalsIgnoreCase("CYS"))
403 b.endCol = Color.yellow;
407 b.endCol = Color.lightGray;
409 } catch (Exception e)
411 Bond b = (Bond) bonds.elementAt(i);
412 b.startCol = Color.gray;
413 b.endCol = Color.gray;
418 public void setChainColours(jalview.schemes.ColourSchemeI cs)
422 for (int i = 0; i < bonds.size(); i++)
426 b = (Bond) bonds.elementAt(i);
428 index = ((Integer) ResidueProperties.aa3Hash.get(b.at1.resName))
430 b.startCol = cs.findColour(ResidueProperties.aa[index].charAt(0));
432 index = ((Integer) ResidueProperties.aa3Hash.get(b.at2.resName))
434 b.endCol = cs.findColour(ResidueProperties.aa[index].charAt(0));
436 } catch (Exception e)
438 b = (Bond) bonds.elementAt(i);
439 b.startCol = Color.gray;
440 b.endCol = Color.gray;
445 public void setChainColours(Color col)
447 for (int i = 0; i < bonds.size(); i++)
449 Bond tmp = (Bond) bonds.elementAt(i);
455 public AlignmentAnnotation[] transferResidueAnnotation(SequenceI seq,
458 AlignmentAnnotation[] transferred = null;
465 * copy any sequence annotation onto the sequence mapped using the provided
470 public void transferResidueAnnotation(StructureMapping mapping)
472 SequenceI sq = mapping.getSequence();
475 if (sequence != null && sequence.getAnnotation() != null)
479 float min = -1, max = 0;
480 Annotation[] an = new Annotation[sq.getEnd() - sq.getStart() + 1];
481 for (int i = sq.getStart(), j = sq.getEnd(), k = 0; i <= j; i++, k++)
483 int prn = mapping.getPDBResNum(k + 1);
485 an[k] = new Annotation((float) prn);
503 sq.addAlignmentAnnotation(new AlignmentAnnotation("PDB.RESNUM",
504 "PDB Residue Numbering for " + this.pdbid + ":" + this.id,
505 an, (float) min, (float) max, AlignmentAnnotation.LINE_GRAPH));