/* * Jalview - A Sequence Alignment Editor and Viewer * Copyright (C) 2007 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle * * This program 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 2 * of the License, or (at your option) any later version. * * This program 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 this program; if not, write to the Free Software * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA */ package jalview.structure; import java.io.*; import java.util.*; import MCview.*; import jalview.analysis.*; import jalview.datamodel.*; public class StructureSelectionManager { static StructureSelectionManager instance; StructureMapping[] mappings; Hashtable mappingData = new Hashtable(); public static StructureSelectionManager getStructureSelectionManager() { if (instance == null) { instance = new StructureSelectionManager(); } return instance; } Vector listeners = new Vector(); public void addStructureViewerListener(Object svl) { if (!listeners.contains(svl)) { listeners.addElement(svl); } } public String alreadyMappedToFile(String pdbid) { if (mappings != null) { for (int i = 0; i < mappings.length; i++) { if (mappings[i].getPdbId().equals(pdbid)) { return mappings[i].pdbfile; } } } return null; } /* There will be better ways of doing this in the future, for now we'll use the tried and tested MCview pdb mapping */ synchronized public MCview.PDBfile setMapping(SequenceI[] sequence, String pdbFile, String protocol) { MCview.PDBfile pdb = null; try { pdb = new MCview.PDBfile(pdbFile, protocol); } catch (Exception ex) { ex.printStackTrace(); return null; } for (int s = 0; s < sequence.length; s++) { String targetChain = ""; if (sequence[s].getName().indexOf("|") > -1) { targetChain = sequence[s].getName().substring( sequence[s].getName().lastIndexOf("|") + 1); } int max = -10; AlignSeq maxAlignseq = null; String maxChainId = " "; PDBChain maxChain = null; for (int i = 0; i < pdb.chains.size(); i++) { AlignSeq as = new AlignSeq(sequence[s], ( (PDBChain) pdb.chains.elementAt(i)). sequence, AlignSeq.PEP); as.calcScoreMatrix(); as.traceAlignment(); PDBChain chain = ( (PDBChain) pdb.chains.elementAt(i)); if (as.maxscore > max || (as.maxscore == max && chain.id.equals(targetChain))) { maxChain = chain; max = as.maxscore; maxAlignseq = as; maxChainId = chain.id; } } final StringBuffer mappingDetails = new StringBuffer(); mappingDetails.append("\n\nPDB Sequence is :\nSequence = " + maxChain.sequence.getSequenceAsString()); mappingDetails.append("\nNo of residues = " + maxChain.residues. size() + "\n\n"); PrintStream ps = new PrintStream(System.out) { public void print(String x) { mappingDetails.append(x); } public void println() { mappingDetails.append("\n"); } }; maxAlignseq.printAlignment(ps); mappingDetails.append("\nPDB start/end " + maxAlignseq.seq2start + " " + maxAlignseq.seq2end); mappingDetails.append("\nSEQ start/end " + (maxAlignseq.seq1start + sequence[s].getStart() - 1) + " " + (maxAlignseq.seq1end + sequence[s].getEnd() - 1)); maxChain.makeExactMapping(maxAlignseq, sequence[s]); maxChain.transferRESNUMFeatures(sequence[s], null); int[][] mapping = new int[sequence[s].getEnd() + 2][2]; int resNum = -10000; int index = 0; do { Atom tmp = (Atom) maxChain.atoms.elementAt(index); if (resNum != tmp.resNumber && tmp.alignmentMapping != -1) { resNum = tmp.resNumber; mapping[tmp.alignmentMapping+1][0] = tmp.resNumber; mapping[tmp.alignmentMapping+1][1] = tmp.atomIndex; } index++; } while(index < maxChain.atoms.size()); if (mappings == null) { mappings = new StructureMapping[1]; } else { StructureMapping[] tmp = new StructureMapping[mappings.length + 1]; System.arraycopy(mappings, 0, tmp, 0, mappings.length); mappings = tmp; } if(protocol.equals(jalview.io.AppletFormatAdapter.PASTE)) pdbFile = "INLINE"+pdb.id; mappings[mappings.length - 1] = new StructureMapping(sequence[s], pdbFile, pdb.id, maxChainId, mapping, mappingDetails.toString()); maxChain.transferResidueAnnotation(mappings[mappings.length-1]); } ///////// return pdb; } public void removeStructureViewerListener(Object svl, String pdbfile) { listeners.removeElement(svl); boolean removeMapping = true; StructureListener sl; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); if (sl.getPdbFile().equals(pdbfile)) { removeMapping = false; break; } } } if (removeMapping && mappings!=null) { Vector tmp = new Vector(); for (int i = 0; i < mappings.length; i++) { if (!mappings[i].pdbfile.equals(pdbfile)) { tmp.addElement(mappings[i]); } } mappings = new StructureMapping[tmp.size()]; tmp.copyInto(mappings); } } public void mouseOverStructure(int pdbResNum, String chain, String pdbfile) { SequenceListener sl; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof SequenceListener) { sl = (SequenceListener) listeners.elementAt(i); for (int j = 0; j < mappings.length; j++) { if (mappings[j].pdbfile.equals(pdbfile) && mappings[j].pdbchain.equals(chain)) { sl.highlightSequence(mappings[j].sequence, mappings[j].getSeqPos(pdbResNum)); } } sl.highlightSequence(null, pdbResNum); } } } public void mouseOverSequence(SequenceI seq, int index) { StructureListener sl; int atomNo = 0; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); for (int j = 0; j < mappings.length; j++) { if (mappings[j].sequence == seq) { atomNo = mappings[j].getAtomNum(index); if (atomNo > 0) { sl.highlightAtom(atomNo, mappings[j].getPDBResNum(index), mappings[j].pdbchain, mappings[j].pdbfile); } } } } } } public Annotation[] colourSequenceFromStructure(SequenceI seq, String pdbid) { Annotation [] annotations = new Annotation[seq.getLength()]; StructureListener sl; int atomNo = 0; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); for (int j = 0; j < mappings.length; j++) { if (mappings[j].sequence == seq && mappings[j].getPdbId().equals(pdbid) && mappings[j].pdbfile.equals(sl.getPdbFile())) { System.out.println(pdbid+" "+mappings[j].getPdbId() +" "+mappings[j].pdbfile); java.awt.Color col; for(int index=0; index 0) { col = sl.getColour(atomNo, mappings[j].getPDBResNum(index), mappings[j].pdbchain, mappings[j].pdbfile); // System.out.println(atomNo+" "+mappings[j].getPDBResNum(index) // +" "+index+" "+col); } annotations[index] = new Annotation("X",null,' ',0,col); } return annotations; } } } } return annotations; } public void structureSelectionChanged() { StructureListener svl; for (int i = 0; i < listeners.size(); i++) { svl = (StructureListener) listeners.elementAt(i); } } public void sequenceSelectionChanged() { StructureListener svl; for (int i = 0; i < listeners.size(); i++) { svl = (StructureListener) listeners.elementAt(i); } } public void sequenceColoursChanged(Object source) { StructureListener sl; for (int i = 0; i < listeners.size(); i++) { if (listeners.elementAt(i) instanceof StructureListener) { sl = (StructureListener) listeners.elementAt(i); sl.updateColours(source); } } } public StructureMapping[] getMapping(String pdbfile) { Vector tmp = new Vector(); for (int i = 0; i < mappings.length; i++) { if (mappings[i].pdbfile.equals(pdbfile)) { tmp.addElement(mappings[i]); } } StructureMapping[] ret = new StructureMapping[tmp.size()]; for (int i = 0; i < tmp.size(); i++) { ret[i] = (StructureMapping) tmp.elementAt(i); } return ret; } public String printMapping(String pdbfile) { StringBuffer sb = new StringBuffer(); for (int i = 0; i < mappings.length; i++) { if (mappings[i].pdbfile.equals(pdbfile)) { sb.append(mappings[i].mappingDetails); } } return sb.toString(); } }