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.
21 package jalview.ext.jmol;
23 import jalview.datamodel.AlignmentAnnotation;
24 import jalview.datamodel.Annotation;
25 import jalview.datamodel.SequenceI;
26 import jalview.io.FileParse;
27 import jalview.io.StructureFile;
28 import jalview.schemes.ResidueProperties;
29 import jalview.structure.StructureImportSettings;
30 import jalview.util.MessageManager;
32 import java.io.IOException;
33 import java.util.ArrayList;
34 import java.util.HashMap;
35 import java.util.List;
37 import java.util.Vector;
39 import javajs.awt.Dimension;
41 import org.jmol.api.JmolStatusListener;
42 import org.jmol.api.JmolViewer;
43 import org.jmol.c.CBK;
44 import org.jmol.c.STR;
45 import org.jmol.modelset.ModelSet;
46 import org.jmol.viewer.Viewer;
49 import MCview.PDBChain;
50 import MCview.Residue;
53 * Import and process files with Jmol for file like PDB, mmCIF
58 public class JmolParser extends StructureFile implements JmolStatusListener
62 public JmolParser(boolean addAlignmentAnnotations, boolean predictSecStr,
63 boolean externalSecStr, String inFile, String type)
69 public JmolParser(boolean addAlignmentAnnotations, boolean predictSecStr,
70 boolean externalSecStr, FileParse fp) throws IOException
80 * Calls the Jmol library to parse the PDB/mmCIF file, and then inspects the
81 * resulting object model to generate Jalview-style sequences, with secondary
82 * structure annotation added where available (i.e. where it has been computed
83 * by Jmol using DSSP).
85 * @see jalview.io.AlignFile#parse()
88 public void parse() throws IOException
90 setChains(new Vector<PDBChain>());
91 Viewer jmolModel = getJmolData();
92 jmolModel.openReader(getDataName(), getDataName(), getReader());
93 waitForScript(jmolModel);
96 * Convert one or more Jmol Model objects to Jalview sequences
98 if (jmolModel.ms.mc > 0)
100 transformJmolModelToJalview(jmolModel.ms);
105 * create a headless jmol instance for dataprocessing
109 private Viewer getJmolData()
115 viewer = (Viewer) JmolViewer.allocateViewer(null, null, null, null,
116 null, "-x -o -n", this);
117 // ensure the 'new' (DSSP) not 'old' (Ramachandran) SS method is used
118 viewer.setBooleanProperty("defaultStructureDSSP", true);
119 } catch (ClassCastException x)
121 throw new Error(MessageManager.formatMessage(
122 "error.jmol_version_not_compatible_with_jalview_version",
123 new String[] { JmolViewer.getJmolVersion() }), x);
129 public void transformJmolModelToJalview(ModelSet ms) throws IOException
134 List<SequenceI> rna = new ArrayList<SequenceI>();
135 List<SequenceI> prot = new ArrayList<SequenceI>();
137 String pdbId = (String) ms.getInfo(0, "title");
139 List<Atom> significantAtoms = convertSignificantAtoms(ms);
140 for (Atom tmpatom : significantAtoms)
144 tmpchain = findChain(tmpatom.chain);
145 if (tmpatom.resNumIns.trim().equals(lastID))
147 // phosphorylated protein - seen both CA and P..
150 tmpchain.atoms.addElement(tmpatom);
151 } catch (Exception e)
153 tmpchain = new PDBChain(pdbId, tmpatom.chain);
154 getChains().add(tmpchain);
155 tmpchain.atoms.addElement(tmpatom);
157 lastID = tmpatom.resNumIns.trim();
166 setId(safeName(getDataName()));
168 for (PDBChain chain : getChains())
170 SequenceI chainseq = postProcessChain(chain);
180 if (StructureImportSettings.isProcessSecondaryStructure())
182 createAnnotation(chainseq, chain, ms.at);
185 } catch (OutOfMemoryError er)
188 .println("OUT OF MEMORY LOADING TRANSFORMING JMOL MODEL TO JALVIEW MODEL");
189 throw new IOException(
191 .getString("exception.outofmemory_loading_mmcif_file"));
195 private List<Atom> convertSignificantAtoms(ModelSet ms)
197 List<Atom> significantAtoms = new ArrayList<Atom>();
198 HashMap<String, org.jmol.modelset.Atom> chainTerMap = new HashMap<String, org.jmol.modelset.Atom>();
199 org.jmol.modelset.Atom prevAtom = null;
200 for (org.jmol.modelset.Atom atom : ms.at)
202 if (atom.getAtomName().equalsIgnoreCase("CA")
203 || atom.getAtomName().equalsIgnoreCase("P"))
205 if (!atomValidated(atom, prevAtom, chainTerMap))
209 Atom curAtom = new Atom(atom.x, atom.y, atom.z);
210 curAtom.atomIndex = atom.getIndex();
211 curAtom.chain = atom.getChainIDStr();
212 curAtom.insCode = atom.group.getInsertionCode() == '\000' ? ' '
213 : atom.group.getInsertionCode();
214 curAtom.name = atom.getAtomName();
215 curAtom.number = atom.getAtomNumber();
216 curAtom.resName = atom.getGroup3(true);
217 curAtom.resNumber = atom.getResno();
218 curAtom.occupancy = ms.occupancies != null ? ms.occupancies[atom
219 .getIndex()] : Float.valueOf(atom.getOccupancy100());
220 curAtom.resNumIns = "" + curAtom.resNumber + curAtom.insCode;
221 curAtom.tfactor = atom.getBfactor100() / 100f;
223 // significantAtoms.add(curAtom);
224 // ignore atoms from subsequent models
225 if (!significantAtoms.contains(curAtom))
227 significantAtoms.add(curAtom);
232 return significantAtoms;
235 private boolean atomValidated(org.jmol.modelset.Atom curAtom,
236 org.jmol.modelset.Atom prevAtom,
237 HashMap<String, org.jmol.modelset.Atom> chainTerMap)
239 // System.out.println("Atom: " + curAtom.getAtomNumber()
240 // + " Last atom index " + curAtom.group.lastAtomIndex);
241 if (chainTerMap == null || prevAtom == null)
245 String curAtomChId = curAtom.getChainIDStr();
246 String prevAtomChId = prevAtom.getChainIDStr();
247 // new chain encoutered
248 if (!prevAtomChId.equals(curAtomChId))
250 // On chain switch add previous chain termination to xTerMap if not exists
251 if (!chainTerMap.containsKey(prevAtomChId))
253 chainTerMap.put(prevAtomChId, prevAtom);
255 // if current atom belongs to an already terminated chain and the resNum
256 // diff < 5 then mark as valid and update termination Atom
257 if (chainTerMap.containsKey(curAtomChId))
259 if ((curAtom.getResno() - chainTerMap.get(curAtomChId).getResno()) < 5)
261 chainTerMap.put(curAtomChId, curAtom);
267 // atom with previously terminated chain encountered
268 else if (chainTerMap.containsKey(curAtomChId))
270 if ((curAtom.getResno() - chainTerMap.get(curAtomChId).getResno()) < 5)
272 chainTerMap.put(curAtomChId, curAtom);
277 // HETATM with resNum jump > 2
278 return !(curAtom.isHetero() && ((curAtom.getResno() - prevAtom
282 private void createAnnotation(SequenceI sequence, PDBChain chain,
283 org.jmol.modelset.Atom[] jmolAtoms)
285 char[] secstr = new char[sequence.getLength()];
286 char[] secstrcode = new char[sequence.getLength()];
288 // Ensure Residue size equals Seq size
289 if (chain.residues.size() != sequence.getLength())
294 for (Residue residue : chain.residues)
296 Atom repAtom = residue.getAtoms().get(0);
297 STR proteinStructureSubType = jmolAtoms[repAtom.atomIndex].group
298 .getProteinStructureSubType();
299 setSecondaryStructure(proteinStructureSubType, annotIndex, secstr,
303 addSecondaryStructureAnnotation(chain.pdbid, sequence, secstr,
304 secstrcode, chain.id, sequence.getStart());
308 * Helper method that adds an AlignmentAnnotation for secondary structure to
309 * the sequence, provided at least one secondary structure prediction has been
320 protected void addSecondaryStructureAnnotation(String modelTitle,
321 SequenceI sq, char[] secstr, char[] secstrcode, String chainId,
324 char[] seq = sq.getSequence();
325 boolean ssFound = false;
326 Annotation asecstr[] = new Annotation[seq.length + firstResNum - 1];
327 for (int p = 0; p < seq.length; p++)
329 if (secstr[p] >= 'A' && secstr[p] <= 'z')
333 asecstr[p] = new Annotation(String.valueOf(secstr[p]), null,
334 secstrcode[p], Float.NaN);
336 } catch (Exception e)
338 // e.printStackTrace();
345 String mt = modelTitle == null ? getDataName() : modelTitle;
347 AlignmentAnnotation ann = new AlignmentAnnotation(
348 "Secondary Structure", "Secondary Structure for " + mt,
350 ann.belowAlignment = true;
352 ann.autoCalculated = false;
353 ann.setCalcId(getClass().getName());
354 ann.adjustForAlignment();
355 ann.validateRangeAndDisplay();
356 annotations.add(ann);
357 sq.addAlignmentAnnotation(ann);
361 private void waitForScript(Viewer jmd)
363 while (jmd.isScriptExecuting())
369 } catch (InterruptedException x)
376 * Convert Jmol's secondary structure code to Jalview's, and stored it in the
377 * secondary structure arrays at the given sequence position
379 * @param proteinStructureSubType
384 protected void setSecondaryStructure(STR proteinStructureSubType,
385 int pos, char[] secstr, char[] secstrcode)
387 switch (proteinStructureSubType)
406 switch (proteinStructureSubType)
412 secstrcode[pos] = 'H';
415 secstrcode[pos] = 'E';
423 * Convert any non-standard peptide codes to their standard code table
424 * equivalent. (Initial version only does Selenomethionine MSE->MET.)
426 * @param threeLetterCode
430 protected void replaceNonCanonicalResidue(String threeLetterCode,
433 String canonical = ResidueProperties
434 .getCanonicalAminoAcid(threeLetterCode);
435 if (canonical != null && !canonical.equalsIgnoreCase(threeLetterCode))
437 seq[pos] = ResidueProperties.getSingleCharacterCode(canonical);
442 * Not implemented - returns null
445 public String print()
454 public void setCallbackFunction(String callbackType,
455 String callbackFunction)
460 public void notifyCallback(CBK cbType, Object[] data)
462 String strInfo = (data == null || data[1] == null ? null : data[1]
467 sendConsoleEcho(strInfo);
470 notifyScriptTermination((String) data[2],
471 ((Integer) data[3]).intValue());
474 String mystatus = (String) data[3];
475 if (mystatus.indexOf("Picked") >= 0
476 || mystatus.indexOf("Sequence") >= 0)
479 sendConsoleMessage(strInfo);
481 else if (mystatus.indexOf("Completed") >= 0)
483 sendConsoleEcho(strInfo.substring(strInfo.lastIndexOf(",") + 2,
484 strInfo.length() - 1));
488 sendConsoleMessage(data == null ? null : strInfo);
491 sendConsoleMessage(strInfo);
498 String lastConsoleEcho = "";
500 private void sendConsoleEcho(String string)
502 lastConsoleEcho += string;
503 lastConsoleEcho += "\n";
506 String lastConsoleMessage = "";
508 private void sendConsoleMessage(String string)
510 lastConsoleMessage += string;
511 lastConsoleMessage += "\n";
514 int lastScriptTermination = -1;
516 String lastScriptMessage = "";
518 private void notifyScriptTermination(String string, int intValue)
520 lastScriptMessage += string;
521 lastScriptMessage += "\n";
522 lastScriptTermination = intValue;
526 public boolean notifyEnabled(CBK callbackPick)
528 switch (callbackPick)
542 * Not implemented - returns null
545 public String eval(String strEval)
551 * Not implemented - returns null
554 public float[][] functionXY(String functionName, int x, int y)
560 * Not implemented - returns null
563 public float[][][] functionXYZ(String functionName, int nx, int ny, int nz)
569 * Not implemented - returns null
572 public String createImage(String fileName, String imageType,
573 Object text_or_bytes, int quality)
579 * Not implemented - returns null
582 public Map<String, Object> getRegistryInfo()
591 public void showUrl(String url)
596 * Not implemented - returns null
599 public Dimension resizeInnerPanel(String data)
605 public Map<String, Object> getJSpecViewProperty(String arg0)
610 public boolean isPredictSecondaryStructure()
612 return predictSecondaryStructure;
615 public void setPredictSecondaryStructure(boolean predictSecondaryStructure)
617 this.predictSecondaryStructure = predictSecondaryStructure;
620 public boolean isVisibleChainAnnotation()
622 return visibleChainAnnotation;
625 public void setVisibleChainAnnotation(boolean visibleChainAnnotation)
627 this.visibleChainAnnotation = visibleChainAnnotation;