2 * Jalview - A Sequence Alignment Editor and Viewer
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3 * Copyright (C) 2005 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle
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5 * This program is free software; you can redistribute it and/or
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6 * modify it under the terms of the GNU General Public License
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7 * as published by the Free Software Foundation; either version 2
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8 * of the License, or (at your option) any later version.
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10 * This program is distributed in the hope that it will be useful,
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11 * but WITHOUT ANY WARRANTY; without even the implied warranty of
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12 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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13 * GNU General Public License for more details.
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15 * You should have received a copy of the GNU General Public License
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16 * along with this program; if not, write to the Free Software
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17 * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA
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21 import jalview.datamodel.*;
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30 public class PDBfile extends jalview.io.FileParse {
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31 public Vector chains = new Vector();
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32 Vector lineArray = new Vector();
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34 public PDBfile(String[] lines) {
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35 for (int i = 0; i < lines.length; i++)
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36 lineArray.addElement(lines[i]);
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38 noLines = lineArray.size();
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42 public PDBfile(String inFile, String inType) throws IOException {
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43 super(inFile, inType);
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46 this.lineArray = new Vector();
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48 BufferedReader dataIn;
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50 if (inType.equals("File")) {
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51 dataIn = new BufferedReader(new FileReader(inFile));
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54 URL url = new URL(inFile);
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56 dataIn = new BufferedReader(new InputStreamReader(url.openStream()));
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59 while ((line = dataIn.readLine()) != null) {
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60 lineArray.addElement(line);
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63 noLines = lineArray.size();
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68 public void parse() {
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69 for (int i = 0; i < lineArray.size(); i++) {
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70 StringTokenizer str = new StringTokenizer(lineArray.elementAt(i)
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73 if (str.hasMoreTokens()) {
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74 String inStr = str.nextToken();
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76 if (inStr.indexOf("ATOM") != -1) {
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78 myAtom tmpatom = new myAtom(str);
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80 if (findChain(tmpatom.chain) != null) {
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81 // System.out.println("Adding to chain " + tmpatom.chain);
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82 findChain(tmpatom.chain).atoms.addElement(tmpatom);
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84 // System.out.println("Making chain " + tmpatom.chain);
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85 PDBChain tmpchain = new PDBChain(tmpatom.chain);
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86 chains.addElement(tmpchain);
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87 tmpchain.atoms.addElement(tmpatom);
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89 } catch (NumberFormatException e) {
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90 System.err.println("Caught" + e);
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91 System.err.println("Record not added to PDB model:" +
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92 lineArray.elementAt(i).toString());
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101 // for (int i=0; i < chains.size() ; i++) {
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102 // String pog = ((PDBChain)chains.elementAt(i)).print();
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103 // System.out.println(pog);
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107 public void makeResidueList() {
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108 for (int i = 0; i < chains.size(); i++) {
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109 ((PDBChain) chains.elementAt(i)).makeResidueList();
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113 public void makeCaBondList() {
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114 for (int i = 0; i < chains.size(); i++) {
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115 ((PDBChain) chains.elementAt(i)).makeCaBondList();
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119 public PDBChain findChain(String id) {
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120 for (int i = 0; i < chains.size(); i++) {
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121 // System.out.println("ID = " + id + " " +((PDBChain)chains.elementAt(i)).id);
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122 if (((PDBChain) chains.elementAt(i)).id.equals(id)) {
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123 return (PDBChain) chains.elementAt(i);
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130 public void setChargeColours() {
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131 for (int i = 0; i < chains.size(); i++) {
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132 ((PDBChain) chains.elementAt(i)).setChargeColours();
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136 public void setHydrophobicityColours() {
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137 for (int i = 0; i < chains.size(); i++) {
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138 ((PDBChain) chains.elementAt(i)).setHydrophobicityColours();
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142 public void colourBySequence(Sequence seq) {
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144 // int max = seq.maxchain;
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145 // if (seq.maxchain != -1) {
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146 // ((PDBChain)chains.elementAt(max)).colourBySequence(seq);
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150 public void setChainColours() {
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151 for (int i = 0; i < chains.size(); i++) {
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152 ((PDBChain) chains.elementAt(i)).setChainColours();
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