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.analysis.AlignSeq;
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23 import jalview.datamodel.*;
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25 // JBPNote TODO: This class is quite noisy - needs proper log.info/log.debug
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27 import java.awt.event.*;
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35 public class AppletPDBCanvas extends Panel implements MouseListener, MouseMotionListener
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38 MCMatrix idmat = new MCMatrix(3, 3);
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39 MCMatrix objmat = new MCMatrix(3, 3);
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40 boolean redrawneeded = true;
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50 float[] centre = new float[3];
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51 float[] width = new float[3];
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56 boolean bysequence = true;
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57 boolean depthcue = true;
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58 boolean wire = false;
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59 boolean bymolecule = false;
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60 boolean zbuffer = true;
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68 Font font = new Font("Helvetica", Font.PLAIN, 10);
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69 jalview.appletgui.SequenceRenderer sr;
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70 jalview.appletgui.FeatureRenderer fr;
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71 jalview.appletgui.SeqCanvas seqcanvas;
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72 public Sequence sequence;
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73 final StringBuffer mappingDetails = new StringBuffer();
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74 String appletToolTip = null;
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78 public AppletPDBCanvas(jalview.appletgui.SeqCanvas seqcanvas, Sequence seq)
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80 this.seqcanvas = seqcanvas;
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81 this.sequence = seq;
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82 sr = seqcanvas.getSequenceRenderer();
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83 fr = seqcanvas.getFeatureRenderer();
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85 seqcanvas.setPDBCanvas(this);
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86 addKeyListener(new KeyAdapter()
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89 public void keyPressed(KeyEvent evt)
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96 Bond highlightBond1, highlightBond2;
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97 public void highlightRes(int ii)
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99 highlightBond1 = null;
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100 highlightBond2 = null;
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102 int index = ii - mainchain.seqstart;
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104 System.out.println(ii+" "+mainchain.seqstart+" "+index);
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109 if(index<=mainchain.bonds.size())
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113 highlightBond1 = (Bond) mainchain.bonds.elementAt(index - 1);
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116 if(index!=mainchain.bonds.size())
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117 highlightBond2 = (Bond) mainchain.bonds.elementAt(index);
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120 redrawneeded = true;
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125 public void setPDBFile(PDBfile pdb)
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136 for (int i = 0; i < pdb.chains.size(); i++)
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139 mappingDetails.append("\n\nPDB Sequence is :\nSequence = " + ((PDBChain) pdb.chains.elementAt(i)).sequence.getSequence());
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140 mappingDetails.append("\nNo of residues = " + ((PDBChain) pdb.chains.elementAt(i)).residues.size()+"\n\n");
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142 // Now lets compare the sequences to get
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143 // the start and end points.
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144 // Align the sequence to the pdb
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145 AlignSeq as = new AlignSeq(sequence,
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146 ((PDBChain) pdb.chains.elementAt(i)).sequence, "pep");
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147 as.calcScoreMatrix();
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148 as.traceAlignment();
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149 PrintStream ps = new PrintStream(System.out)
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151 public void print(String x) {
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152 mappingDetails.append(x);
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154 public void println()
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156 mappingDetails.append("\n");
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160 as.printAlignment(ps);
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162 if (as.maxscore > max) {
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166 pdbstart = as.seq2start;
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167 pdbend = as.seq2end;
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168 seqstart = as.seq1start + sequence.getStart()-1;
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169 seqend = as.seq1end + sequence.getEnd()-1;
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172 mappingDetails.append("\nPDB start/end " + pdbstart + " " + pdbend);
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173 mappingDetails.append("\nSEQ start/end "+ seqstart + " " + seqend);
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176 mainchain = (PDBChain) pdb.chains.elementAt(maxchain);
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178 mainchain.pdbstart = pdbstart;
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179 mainchain.pdbend = pdbend;
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180 mainchain.seqstart = seqstart;
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181 mainchain.seqend = seqend;
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182 mainchain.isVisible = true;
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183 mainchain.sequence = sequence;
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186 this.prefsize = new Dimension(getSize().width, getSize().height);
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188 //Initialize the matrices to identity
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189 for (int i = 0; i < 3; i++) {
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190 for (int j = 0; j < 3; j++) {
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192 idmat.addElement(i, j, 0);
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193 objmat.addElement(i, j, 0);
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195 idmat.addElement(i, j, 1);
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196 objmat.addElement(i, j, 1);
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201 addMouseMotionListener(this);
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202 addMouseListener(this);
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205 SequenceGroup sg = new SequenceGroup("PDB",
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206 null, true,true,false,
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207 sequence.findIndex(seqstart-1),
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208 sequence.findIndex(seqend-1));
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209 sg.addSequence(sequence, false);
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210 sg.setOutlineColour(Color.black);
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211 seqcanvas.getViewport().getAlignment().addGroup(sg);
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217 scale = findScale();
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219 updateSeqColours();
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222 public void deleteBonds() {
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234 for (int i = 0; i < pdb.chains.size(); i++) {
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235 ((PDBChain) pdb.chains.elementAt(i)).bonds = null;
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239 public void findWidth() {
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240 float[] max = new float[3];
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241 float[] min = new float[3];
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243 max[0] = (float) -1e30;
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244 max[1] = (float) -1e30;
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245 max[2] = (float) -1e30;
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247 min[0] = (float) 1e30;
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248 min[1] = (float) 1e30;
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249 min[2] = (float) 1e30;
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251 for (int ii = 0; ii < pdb.chains.size(); ii++) {
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252 if (((PDBChain) pdb.chains.elementAt(ii)).isVisible) {
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253 Vector bonds = ((PDBChain) pdb.chains.elementAt(ii)).bonds;
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255 for (int i = 0; i < bonds.size(); i++) {
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256 Bond tmp = (Bond) bonds.elementAt(i);
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258 if (tmp.start[0] >= max[0]) {
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259 max[0] = tmp.start[0];
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262 if (tmp.start[1] >= max[1]) {
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263 max[1] = tmp.start[1];
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266 if (tmp.start[2] >= max[2]) {
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267 max[2] = tmp.start[2];
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270 if (tmp.start[0] <= min[0]) {
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271 min[0] = tmp.start[0];
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274 if (tmp.start[1] <= min[1]) {
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275 min[1] = tmp.start[1];
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278 if (tmp.start[2] <= min[2]) {
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279 min[2] = tmp.start[2];
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282 if (tmp.end[0] >= max[0]) {
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283 max[0] = tmp.end[0];
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286 if (tmp.end[1] >= max[1]) {
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287 max[1] = tmp.end[1];
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290 if (tmp.end[2] >= max[2]) {
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291 max[2] = tmp.end[2];
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294 if (tmp.end[0] <= min[0]) {
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295 min[0] = tmp.end[0];
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298 if (tmp.end[1] <= min[1]) {
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299 min[1] = tmp.end[1];
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302 if (tmp.end[2] <= min[2]) {
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303 min[2] = tmp.end[2];
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309 width[0] = (float) Math.abs(max[0] - min[0]);
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310 width[1] = (float) Math.abs(max[1] - min[1]);
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311 width[2] = (float) Math.abs(max[2] - min[2]);
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313 maxwidth = width[0];
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315 if (width[1] > width[0]) {
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316 maxwidth = width[1];
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319 if (width[2] > width[1]) {
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320 maxwidth = width[2];
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323 // System.out.println("Maxwidth = " + maxwidth);
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326 public float findScale() {
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331 if (getSize().width != 0) {
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332 width = getSize().width;
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333 height = getSize().height;
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335 width = prefsize.width;
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336 height = prefsize.height;
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339 if (width < height) {
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345 return (float) (dim / (1.5d * maxwidth));
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348 public void findCentre() {
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355 //Find centre coordinate
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356 for (int ii = 0; ii < pdb.chains.size(); ii++) {
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357 if (((PDBChain) pdb.chains.elementAt(ii)).isVisible) {
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358 Vector bonds = ((PDBChain) pdb.chains.elementAt(ii)).bonds;
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360 bsize += bonds.size();
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362 for (int i = 0; i < bonds.size(); i++) {
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363 xtot = xtot + ((Bond) bonds.elementAt(i)).start[0] +
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364 ((Bond) bonds.elementAt(i)).end[0];
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366 ytot = ytot + ((Bond) bonds.elementAt(i)).start[1] +
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367 ((Bond) bonds.elementAt(i)).end[1];
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369 ztot = ztot + ((Bond) bonds.elementAt(i)).start[2] +
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370 ((Bond) bonds.elementAt(i)).end[2];
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375 centre[0] = xtot / (2 * (float) bsize);
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376 centre[1] = ytot / (2 * (float) bsize);
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377 centre[2] = ztot / (2 * (float) bsize);
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380 public void paint(Graphics g)
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385 g.setColor(Color.black);
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386 g.setFont(new Font("Verdana", Font.BOLD, 14));
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387 g.drawString("Error Parsing Pasted PDB data!!", 50, getSize().height/2);
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392 //Only create the image at the beginning -
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393 //this saves much memory usage
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394 if ((img == null) || (prefsize.width != getSize().width) ||
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395 (prefsize.height != getSize().height)) {
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397 try{ prefsize.width = getSize().width;
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398 prefsize.height = getSize().height;
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400 scale = findScale();
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401 img = createImage(prefsize.width, prefsize.height);
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402 ig = img.getGraphics();
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404 redrawneeded = true;
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405 }catch(Exception ex)
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407 ex.printStackTrace();
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408 System.out.println(getSize());
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415 drawAll(ig, prefsize.width, prefsize.height);
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416 redrawneeded = false;
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418 if(appletToolTip!=null)
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420 ig.setColor(Color.red);
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421 ig.drawString(appletToolTip, toolx, tooly);
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424 g.drawImage(img, 0, 0, this);
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429 public void drawAll(Graphics g, int width, int height)
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431 g.setColor(Color.black);
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432 g.fillRect(0, 0, width, height);
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438 public void updateSeqColours()
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440 if(bysequence && pdb!=null)
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442 for (int ii = 0; ii < pdb.chains.size(); ii++)
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444 colourBySequence((PDBChain) pdb.chains.elementAt(ii));
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452 // This method has been taken out of PDBChain to allow
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453 // Applet and Application specific sequence renderers to be used
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454 void colourBySequence(PDBChain chain)
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456 for (int i = 0; i < chain.bonds.size(); i++)
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458 Bond tmp = (Bond) chain.bonds.elementAt(i);
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459 if ( (tmp.at1.resNumber >= ( (chain.offset + chain.pdbstart) - 1)) &&
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460 (tmp.at1.resNumber <= ( (chain.offset + chain.pdbend) - 1)))
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463 int pos = chain.seqstart +
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464 (tmp.at1.resNumber - chain.pdbstart - chain.offset);
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466 int index = sequence.findIndex(pos);
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468 if(jalview.util.Comparison.isGap((sequence.getCharAt(index))))
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473 tmp.startCol = sr.findSequenceColour(sequence, index);
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475 // tmp.startCol = fr.findFeatureColour(tmp.startCol, sequence, index);
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480 tmp.startCol = Color.gray;
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483 if ( (tmp.at2.resNumber >= ( (chain.offset + chain.pdbstart) - 1)) &&
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484 (tmp.at2.resNumber <= ( (chain.pdbend + chain.offset) - 1)))
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486 int pos = chain.seqstart +
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487 (tmp.at2.resNumber - chain.pdbstart - chain.offset);
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488 int index = sequence.findIndex(pos);
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489 if (jalview.util.Comparison.isGap( (sequence.getCharAt(index))))
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495 tmp.endCol = sr.findSequenceColour(sequence, index);
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496 // tmp.endCol = fr.findFeatureColour(tmp.endCol, sequence, index);
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500 tmp.endCol = Color.gray;
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506 public void drawScene(Graphics g) {
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507 // Sort the bonds by z coord
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508 Vector bonds = new Vector();
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510 for (int ii = 0; ii < pdb.chains.size(); ii++)
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512 if ( ( (PDBChain) pdb.chains.elementAt(ii)).isVisible)
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514 Vector tmp = ( (PDBChain) pdb.chains.elementAt(ii)).bonds;
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516 for (int i = 0; i < tmp.size(); i++)
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518 bonds.addElement(tmp.elementAt(i));
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524 Zsort.Zsort(bonds);
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527 for (int i = 0; i < bonds.size(); i++) {
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528 Bond tmpBond = (Bond) bonds.elementAt(i);
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531 xstart = (int) (((tmpBond.start[0] - centre[0]) * scale) +
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532 (getSize().width / 2));
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533 ystart = (int) (((tmpBond.start[1] - centre[1]) * scale) +
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534 (getSize().height / 2));
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536 xend = (int) (((tmpBond.end[0] - centre[0]) * scale) +
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537 (getSize().width / 2));
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538 yend = (int) (((tmpBond.end[1] - centre[1]) * scale) +
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539 (getSize().height / 2));
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541 xmid = (xend + xstart) / 2;
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542 ymid = (yend + ystart) / 2;
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544 if (depthcue && !bymolecule)
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546 if (tmpBond.start[2] < (centre[2] - (maxwidth / 6))) {
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547 g.setColor(tmpBond.startCol.darker().darker());
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548 drawLine(g, xstart, ystart, xmid, ymid);
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550 g.setColor(tmpBond.endCol.darker().darker());
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551 drawLine(g, xmid, ymid, xend, yend);
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552 } else if (tmpBond.start[2] < (centre[2] + (maxwidth / 6))) {
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553 g.setColor(tmpBond.startCol.darker());
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554 drawLine(g, xstart, ystart, xmid, ymid);
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556 g.setColor(tmpBond.endCol.darker());
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557 drawLine(g, xmid, ymid, xend, yend);
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559 g.setColor(tmpBond.startCol);
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560 drawLine(g, xstart, ystart, xmid, ymid);
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562 g.setColor(tmpBond.endCol);
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563 drawLine(g, xmid, ymid, xend, yend);
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565 } else if (depthcue && bymolecule) {
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566 if (tmpBond.start[2] < (centre[2] - (maxwidth / 6))) {
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567 g.setColor(Color.green.darker().darker());
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568 drawLine(g, xstart, ystart, xend, yend);
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569 } else if (tmpBond.start[2] < (centre[2] + (maxwidth / 6))) {
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570 g.setColor(Color.green.darker());
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571 drawLine(g, xstart, ystart, xend, yend);
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573 g.setColor(Color.green);
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574 drawLine(g, xstart, ystart, xend, yend);
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576 } else if (!depthcue && !bymolecule) {
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577 g.setColor(tmpBond.startCol);
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578 drawLine(g, xstart, ystart, xmid, ymid);
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579 g.setColor(tmpBond.endCol);
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580 drawLine(g, xmid, ymid, xend, yend);
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582 drawLine(g, xstart, ystart, xend, yend);
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585 if(highlightBond1!=null && highlightBond1==tmpBond)
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587 g.setColor(Color.white);
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588 drawLine(g, xmid, ymid, xend, yend);
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591 if(highlightBond2!=null && highlightBond2==tmpBond)
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593 g.setColor(Color.white);
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594 drawLine(g, xstart, ystart, xmid, ymid);
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600 public void drawLine(Graphics g, int x1, int y1, int x2, int y2) {
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602 if (((float) Math.abs(y2 - y1) / (float) Math.abs(x2 - x1)) < 0.5) {
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603 g.drawLine(x1, y1, x2, y2);
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604 g.drawLine(x1 + 1, y1 + 1, x2 + 1, y2 + 1);
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605 g.drawLine(x1, y1 - 1, x2, y2 - 1);
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607 g.setColor(g.getColor().brighter());
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608 g.drawLine(x1, y1, x2, y2);
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609 g.drawLine(x1 + 1, y1, x2 + 1, y2);
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610 g.drawLine(x1 - 1, y1, x2 - 1, y2);
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613 g.drawLine(x1, y1, x2, y2);
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617 public Dimension minimumsize() {
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621 public Dimension preferredsize() {
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625 public void doKeyPressed(KeyEvent evt)
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627 if (evt.getKeyCode() == KeyEvent.VK_UP)
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629 scale = (float) (scale * 1.1);
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630 redrawneeded = true;
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633 else if (evt.getKeyCode() == KeyEvent.VK_DOWN)
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635 scale = (float) (scale * 0.9);
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636 redrawneeded = true;
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641 public void mousePressed(MouseEvent e) {
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642 Atom fatom = findAtom(e.getX(), e.getY());
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645 fatom.isSelected = !fatom.isSelected;
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646 redrawneeded = true;
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656 public void mouseMoved(MouseEvent e) {
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658 Atom fatom = findAtom(e.getX(), e.getY());
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660 PDBChain chain = null;
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663 chain = (PDBChain) pdb.chains.elementAt(foundchain);
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664 if(chain == mainchain)
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666 int pos = chain.seqstart +
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667 (fatom.resNumber - chain.pdbstart - chain.offset) + 1;
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669 int index = seqcanvas.getViewport().getAlignment().findIndex(
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672 seqcanvas.highlightSearchResults(new int[]
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673 {index, pos, pos});
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677 seqcanvas.highlightSearchResults(null);
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679 if (fatom != null) {
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683 appletToolTip = chain.id+":"+ fatom.resNumber+" "+ fatom.resName;
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684 redrawneeded = true;
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687 appletToolTip = null;
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688 redrawneeded = true;
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693 public void mouseClicked(MouseEvent e) {
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696 public void mouseEntered(MouseEvent e) {
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699 public void mouseExited(MouseEvent e) {
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702 public void mouseDragged(MouseEvent evt) {
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703 int x = evt.getX();
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704 int y = evt.getY();
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708 MCMatrix objmat = new MCMatrix(3, 3);
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709 objmat.setIdentity();
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711 if ((evt.getModifiers() & Event.META_MASK) != 0) {
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712 objmat.rotatez((float) ((mx - omx)));
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714 objmat.rotatex((float) ((my - omy)));
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715 objmat.rotatey((float) ((omx - mx)));
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719 for (int ii = 0; ii < pdb.chains.size(); ii++) {
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720 Vector bonds = ((PDBChain) pdb.chains.elementAt(ii)).bonds;
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722 for (int i = 0; i < bonds.size(); i++) {
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723 Bond tmpBond = (Bond) bonds.elementAt(i);
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725 //Translate the bond so the centre is 0,0,0
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726 tmpBond.translate(-centre[0], -centre[1], -centre[2]);
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728 //Now apply the rotation matrix
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729 tmpBond.start = objmat.vectorMultiply(tmpBond.start);
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730 tmpBond.end = objmat.vectorMultiply(tmpBond.end);
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732 //Now translate back again
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733 tmpBond.translate(centre[0], centre[1], centre[2]);
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744 redrawneeded = true;
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749 public void mouseReleased(MouseEvent evt) {
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754 void drawLabels(Graphics g) {
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756 for (int ii = 0; ii < pdb.chains.size(); ii++)
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758 PDBChain chain = (PDBChain) pdb.chains.elementAt(ii);
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760 if (chain.isVisible)
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762 Vector bonds = ((PDBChain) pdb.chains.elementAt(ii)).bonds;
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764 for (int i = 0; i < bonds.size(); i++)
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766 Bond tmpBond = (Bond) bonds.elementAt(i);
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768 if (tmpBond.at1.isSelected)
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770 labelAtom(g, tmpBond, 1);
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773 if (tmpBond.at2.isSelected)
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776 labelAtom(g, tmpBond, 2);
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783 public void labelAtom(Graphics g, Bond b, int n) {
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787 int xstart = (int) (((b.start[0] - centre[0]) * scale) +
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788 (getSize().width / 2));
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789 int ystart = (int) (((b.start[1] - centre[1]) * scale) +
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790 (getSize().height / 2));
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792 g.setColor(Color.red);
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793 g.drawString(b.at1.resName + "-" + b.at1.resNumber, xstart, ystart);
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797 int xstart = (int) (((b.end[0] - centre[0]) * scale) +
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798 (getSize().width / 2));
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799 int ystart = (int) (((b.end[1] - centre[1]) * scale) +
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800 (getSize().height / 2));
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802 g.setColor(Color.red);
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803 g.drawString(b.at2.resName + "-" + b.at2.resNumber, xstart, ystart);
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807 int foundchain = -1;
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808 public Atom findAtom(int x, int y) {
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813 for (int ii = 0; ii < pdb.chains.size(); ii++) {
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814 PDBChain chain = (PDBChain) pdb.chains.elementAt(ii);
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816 if (chain.isVisible) {
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817 Vector bonds = ((PDBChain) pdb.chains.elementAt(ii)).bonds;
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819 for (int i = 0; i < bonds.size(); i++) {
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820 Bond tmpBond = (Bond) bonds.elementAt(i);
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822 int truex = (int) (((tmpBond.start[0] - centre[0]) * scale) +
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823 (getSize().width / 2));
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825 if (Math.abs(truex - x) <= 2) {
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826 int truey = (int) (((tmpBond.start[1] - centre[1]) * scale) +
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827 (getSize().height / 2));
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829 if (Math.abs(truey - y) <= 2)
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831 fatom = tmpBond.at1;
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839 if (fatom != null) //)&& chain.ds != null)
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841 chain = (PDBChain) pdb.chains.elementAt(foundchain);
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848 public void update(Graphics g)
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853 public void setAllchainsVisible(boolean b)
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855 for (int ii = 0; ii < pdb.chains.size(); ii++)
\r
857 PDBChain chain = (PDBChain) pdb.chains.elementAt(ii);
\r
858 chain.isVisible = b;
\r
860 mainchain.isVisible = true;
\r