2 * Jalview - A Sequence Alignment Editor and Viewer (Version 2.7)
3 * Copyright (C) 2011 J Procter, AM Waterhouse, J Engelhardt, LM Lui, 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/>.
25 import javax.xml.parsers.ParserConfigurationException;
27 import org.xml.sax.SAXException;
29 import fr.orsay.lri.varna.exceptions.ExceptionFileFormatOrSyntax;
30 import fr.orsay.lri.varna.exceptions.ExceptionLoadingFailed;
31 import fr.orsay.lri.varna.exceptions.ExceptionPermissionDenied;
32 import fr.orsay.lri.varna.exceptions.ExceptionUnmatchedClosingParentheses;
34 import jalview.datamodel.*;
35 import jalview.io.FileParse;
36 import jalview.io.RnamlFile;
37 import jalview.ws.jws1.Annotate3D;
39 public class PDBfile extends jalview.io.AlignFile
46 * set to true to add chain alignment annotation as visible annotation.
48 boolean VisibleChainAnnotation = false;
50 public PDBfile(String inFile, String inType) throws IOException, ExceptionFileFormatOrSyntax, ParserConfigurationException, SAXException, ExceptionPermissionDenied, ExceptionLoadingFailed, InterruptedException, ExceptionUnmatchedClosingParentheses
52 super(inFile, inType);
55 public PDBfile(FileParse source) throws IOException, ExceptionFileFormatOrSyntax, ParserConfigurationException, SAXException, ExceptionPermissionDenied, ExceptionLoadingFailed, InterruptedException, ExceptionUnmatchedClosingParentheses
65 public void parse() throws IOException, ExceptionFileFormatOrSyntax, ParserConfigurationException, SAXException, ExceptionPermissionDenied, ExceptionLoadingFailed, InterruptedException
67 // TODO set the filename sensibly - try using data source name.
68 id = safeName(getDataName());
70 chains = new Vector();
74 boolean modelFlag = false;
75 boolean terFlag = false;
79 String atomnam = null;
82 while ((line = nextLine()) != null)
84 if (line.indexOf("HEADER") == 0)
86 if (line.length() > 62)
89 if (line.length() > 67)
91 tid = line.substring(62, 67).trim();
95 tid = line.substring(62).trim();
104 // Were we to do anything with SEQRES - we start it here
105 if (line.indexOf("SEQRES") == 0)
109 if (line.indexOf("MODEL") == 0)
114 if (line.indexOf("TER") == 0)
119 if (modelFlag && line.indexOf("ENDMDL") == 0)
123 if (line.indexOf("ATOM") == 0
124 || (line.indexOf("HETATM") == 0 && !terFlag))
128 // Jalview is only interested in CA bonds????
129 atomnam = line.substring(12, 15).trim();
130 if (!atomnam.equals("CA") && !atomnam.equals("P"))
135 Atom tmpatom = new Atom(line);
136 tmpchain = findChain(tmpatom.chain);
137 if (tmpchain != null)
139 if (tmpatom.resNumIns.trim().equals(lastID))
141 // phosphorylated protein - seen both CA and P..
144 tmpchain.atoms.addElement(tmpatom);
148 tmpchain = new PDBChain(id, tmpatom.chain);
149 chains.addElement(tmpchain);
150 tmpchain.atoms.addElement(tmpatom);
152 lastID = tmpatom.resNumIns.trim();
162 id = inFile.getName();
164 for (int i = 0; i < chains.size(); i++)
166 SequenceI dataset = ((PDBChain) chains.elementAt(i)).sequence;
167 dataset.setName(id + "|" + dataset.getName());
168 PDBEntry entry = new PDBEntry();
172 entry.setFile(inFile.getAbsolutePath());
176 // TODO: decide if we should dump the datasource to disk
177 entry.setFile(getDataName());
179 dataset.addPDBId(entry);
180 SequenceI chainseq = dataset.deriveSequence(); // PDBChain objects
181 // maintain reference to
183 seqs.addElement(chainseq);
184 if(isRNA(chainseq)==true)
186 String path =inFile.getPath();
187 System.out.println("this is a PDB format and RNA sequence");
188 Annotate3D an3d = new Annotate3D(path);
189 System.out.println(id);
190 //BufferedWriter r = an3d.getReader();
192 // BufferedReader in = new BufferedReader(new FileReader("temp.rnaml"));
195 // while ((str = in.readLine()) != null) {
196 // System.out.println(str);
197 // System.out.println("toto");
200 //String type = "File";
201 //RnamlFile rnaml =new RnamlFile("temp.rnaml",type);
202 System.out.println("Create rnamfile object");
203 //rnaml.parse("temp");
204 //this.annotations =rnaml.getAnnot();
208 AlignmentAnnotation[] chainannot = chainseq.getAnnotation();
210 if (chainannot != null)
212 for (int ai = 0; ai < chainannot.length; ai++)
215 chainannot[ai].visible = VisibleChainAnnotation;
216 annotations.addElement(chainannot[ai]);
220 } catch (OutOfMemoryError er)
222 System.out.println("OUT OF MEMORY LOADING PDB FILE");
223 throw new IOException("Out of memory loading PDB File");
225 catch (NumberFormatException ex)
228 System.err.println("Couldn't read number from line:");
229 System.err.println(line);
235 * make a friendly ID string.
238 * @return truncated dataName to after last '/'
240 private String safeName(String dataName)
243 while ((p = dataName.indexOf("/")) > -1 && p < dataName.length())
245 dataName = dataName.substring(p + 1);
250 public void makeResidueList()
252 for (int i = 0; i < chains.size(); i++)
254 ((PDBChain) chains.elementAt(i)).makeResidueList();
258 public void makeCaBondList()
260 for (int i = 0; i < chains.size(); i++)
262 ((PDBChain) chains.elementAt(i)).makeCaBondList();
266 public PDBChain findChain(String id)
268 for (int i = 0; i < chains.size(); i++)
270 if (((PDBChain) chains.elementAt(i)).id.equals(id))
272 return (PDBChain) chains.elementAt(i);
279 public void setChargeColours()
281 for (int i = 0; i < chains.size(); i++)
283 ((PDBChain) chains.elementAt(i)).setChargeColours();
287 public void setColours(jalview.schemes.ColourSchemeI cs)
289 for (int i = 0; i < chains.size(); i++)
291 ((PDBChain) chains.elementAt(i)).setChainColours(cs);
295 public void setChainColours()
297 for (int i = 0; i < chains.size(); i++)
299 ((PDBChain) chains.elementAt(i)).setChainColours(Color.getHSBColor(
300 1.0f / (float) i, .4f, 1.0f));
303 public boolean isRNA(SequenceI seqs)
305 for (int i=0;i<seqs.getLength();i++){
306 if((seqs.getCharAt(i)!='A') &&(seqs.getCharAt(i)!='C')&&(seqs.getCharAt(i)!='G')&&(seqs.getCharAt(i)!='U'))