2 * Jalview - A Sequence Alignment Editor and Viewer
3 * Copyright (C) 2006 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle
5 * This program is free software; you can redistribute it and/or
6 * modify it under the terms of the GNU General Public License
7 * as published by the Free Software Foundation; either version 2
8 * of the License, or (at your option) any later version.
10 * This program is distributed in the hope that it will be useful,
11 * but WITHOUT ANY WARRANTY; without even the implied warranty of
12 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13 * GNU General Public License for more details.
15 * You should have received a copy of the GNU General Public License
16 * along with this program; if not, write to the Free Software
17 * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA
21 import jalview.datamodel.*;
26 import java.awt.Color;
29 public class PDBfile extends jalview.io.AlignFile {
33 public PDBfile(String inFile, String inType) throws IOException
35 super(inFile, inType);
43 public void parse() throws IOException
45 chains = new Vector();
49 boolean modelFlag = false;
50 boolean terFlag = false;
54 while((line = nextLine())!=null)
56 if (line.indexOf("HEADER") == 0)
58 id = line.substring(62, 67).trim();
62 if(line.indexOf("MODEL")==0)
65 if(line.indexOf("TER")==0)
68 if(modelFlag && line.indexOf("ENDMDL")==0)
71 if ( line.indexOf("ATOM")==0
72 || (line.indexOf("HETATM")==0 && !terFlag)
78 //Jalview is only interested in CA bonds????
79 if (!line.substring(12, 15).trim().equals("CA"))
84 Atom tmpatom = new Atom(line);
85 tmpchain = findChain(tmpatom.chain);
88 tmpchain.atoms.addElement(tmpatom);
92 tmpchain = new PDBChain(tmpatom.chain);
93 chains.addElement(tmpchain);
94 tmpchain.atoms.addElement(tmpatom);
105 id = inFile.getName();
107 for (int i = 0; i < chains.size(); i++)
109 SequenceI seq = ( (PDBChain) chains.elementAt(i)).
111 seq.setName(id + "|" + seq.getName());
112 Sequence dataset = new Sequence(seq.
114 seq.getSequence().toString(), seq.getStart(), seq.getEnd());
116 PDBEntry entry = new PDBEntry();
119 entry.setFile(inFile.getAbsolutePath());
121 seq.setDatasetSequence(dataset);
122 dataset.addPDBId(entry);
124 getSeqs().addElement(seq);
128 public void makeResidueList() {
129 for (int i = 0; i < chains.size(); i++) {
130 ((PDBChain) chains.elementAt(i)).makeResidueList();
134 public void makeCaBondList() {
135 for (int i = 0; i < chains.size(); i++) {
136 ((PDBChain) chains.elementAt(i)).makeCaBondList();
140 public PDBChain findChain(String id) {
141 for (int i = 0; i < chains.size(); i++) {
142 if (((PDBChain) chains.elementAt(i)).id.equals(id)) {
143 return (PDBChain) chains.elementAt(i);
150 public void setChargeColours() {
151 for (int i = 0; i < chains.size(); i++) {
152 ((PDBChain) chains.elementAt(i)).setChargeColours();
156 public void setColours(jalview.schemes.ColourSchemeI cs) {
157 for (int i = 0; i < chains.size(); i++) {
158 ((PDBChain) chains.elementAt(i)).setChainColours(cs);
162 public void setChainColours()
164 for (int i = 0; i < chains.size(); i++)
166 ((PDBChain) chains.elementAt(i)).setChainColours(
167 Color.getHSBColor(1.0f / (float)i, .4f, 1.0f)