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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19 package jalview.math;
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21 import jalview.util.*;
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30 * @version $Revision$
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37 public double[][] value;
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39 /** DOCUMENT ME!! */
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42 /** DOCUMENT ME!! */
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45 /** DOCUMENT ME!! */
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46 public double[] d; // Diagonal
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48 /** DOCUMENT ME!! */
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49 public double[] e; // off diagonal
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52 * Creates a new Matrix object.
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54 * @param value DOCUMENT ME!
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55 * @param rows DOCUMENT ME!
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56 * @param cols DOCUMENT ME!
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58 public Matrix(double[][] value, int rows, int cols)
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68 * @return DOCUMENT ME!
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70 public Matrix transpose()
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72 double[][] out = new double[cols][rows];
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74 for (int i = 0; i < cols; i++)
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76 for (int j = 0; j < rows; j++)
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78 out[i][j] = value[j][i];
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82 return new Matrix(out, cols, rows);
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88 * @param ps DOCUMENT ME!
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90 public void print(PrintStream ps)
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92 for (int i = 0; i < rows; i++)
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94 for (int j = 0; j < cols; j++)
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96 Format.print(ps, "%8.2f", value[i][j]);
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106 * @param in DOCUMENT ME!
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108 * @return DOCUMENT ME!
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110 public Matrix preMultiply(Matrix in)
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112 double[][] tmp = new double[in.rows][this.cols];
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114 for (int i = 0; i < in.rows; i++)
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116 for (int j = 0; j < this.cols; j++)
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120 for (int k = 0; k < in.cols; k++)
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122 tmp[i][j] += (in.value[i][k] * this.value[k][j]);
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127 return new Matrix(tmp, in.rows, this.cols);
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133 * @param in DOCUMENT ME!
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135 * @return DOCUMENT ME!
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137 public double[] vectorPostMultiply(double[] in)
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139 double[] out = new double[in.length];
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141 for (int i = 0; i < in.length; i++)
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145 for (int k = 0; k < in.length; k++)
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147 out[i] += (value[i][k] * in[k]);
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157 * @param in DOCUMENT ME!
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159 * @return DOCUMENT ME!
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161 public Matrix postMultiply(Matrix in)
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163 double[][] out = new double[this.rows][in.cols];
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165 for (int i = 0; i < this.rows; i++)
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167 for (int j = 0; j < in.cols; j++)
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171 for (int k = 0; k < rows; k++)
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173 out[i][j] = out[i][j] + (value[i][k] * in.value[k][j]);
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178 return new Matrix(out, this.cols, in.rows);
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184 * @return DOCUMENT ME!
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186 public Matrix copy()
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188 double[][] newmat = new double[rows][cols];
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190 for (int i = 0; i < rows; i++)
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192 for (int j = 0; j < cols; j++)
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194 newmat[i][j] = value[i][j];
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198 return new Matrix(newmat, rows, cols);
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218 this.d = new double[rows];
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219 this.e = new double[rows];
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221 for (i = n; i >= 2; i--)
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229 for (k = 1; k <= l; k++)
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231 scale += Math.abs(value[i - 1][k - 1]);
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236 e[i - 1] = value[i - 1][l - 1];
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240 for (k = 1; k <= l; k++)
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242 value[i - 1][k - 1] /= scale;
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243 h += (value[i - 1][k - 1] * value[i - 1][k - 1]);
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246 f = value[i - 1][l - 1];
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250 g = -1.0 * Math.sqrt(h);
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257 e[i - 1] = scale * g;
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259 value[i - 1][l - 1] = f - g;
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262 for (j = 1; j <= l; j++)
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264 value[j - 1][i - 1] = value[i - 1][j - 1] / h;
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267 for (k = 1; k <= j; k++)
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269 g += (value[j - 1][k - 1] * value[i - 1][k - 1]);
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272 for (k = j + 1; k <= l; k++)
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274 g += (value[k - 1][j - 1] * value[i - 1][k - 1]);
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278 f += (e[j - 1] * value[i - 1][j - 1]);
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283 for (j = 1; j <= l; j++)
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285 f = value[i - 1][j - 1];
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286 g = e[j - 1] - (hh * f);
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289 for (k = 1; k <= j; k++)
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291 value[j - 1][k - 1] -= ((f * e[k - 1]) +
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292 (g * value[i - 1][k - 1]));
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299 e[i - 1] = value[i - 1][l - 1];
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308 for (i = 1; i <= n; i++)
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312 if (d[i - 1] != 0.0)
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314 for (j = 1; j <= l; j++)
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318 for (k = 1; k <= l; k++)
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320 g += (value[i - 1][k - 1] * value[k - 1][j - 1]);
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323 for (k = 1; k <= l; k++)
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325 value[k - 1][j - 1] -= (g * value[k - 1][i - 1]);
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330 d[i - 1] = value[i - 1][i - 1];
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331 value[i - 1][i - 1] = 1.0;
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333 for (j = 1; j <= l; j++)
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335 value[j - 1][i - 1] = 0.0;
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336 value[i - 1][j - 1] = 0.0;
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364 for (i = 2; i <= n; i++)
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366 e[i - 2] = e[i - 1];
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371 for (l = 1; l <= n; l++)
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377 for (m = l; m <= (n - 1); m++)
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379 dd = Math.abs(d[m - 1]) + Math.abs(d[m]);
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381 if ((Math.abs(e[m - 1]) + dd) == dd)
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393 System.err.print("Too many iterations in tqli");
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394 System.exit(0); // JBPNote - should this really be here ???
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398 // System.out.println("Iteration " + iter);
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401 g = (d[l] - d[l - 1]) / (2.0 * e[l - 1]);
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402 r = Math.sqrt((g * g) + 1.0);
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403 g = d[m - 1] - d[l - 1] + (e[l - 1] / (g + sign(r, g)));
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408 for (i = m - 1; i >= l; i--)
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413 if (Math.abs(f) >= Math.abs(g))
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416 r = Math.sqrt((c * c) + 1.0);
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424 r = Math.sqrt((s * s) + 1.0);
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431 r = ((d[i - 1] - g) * s) + (2.0 * c * b);
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436 for (k = 1; k <= n; k++)
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438 f = value[k - 1][i];
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439 value[k - 1][i] = (s * value[k - 1][i - 1]) +
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441 value[k - 1][i - 1] = (c * value[k - 1][i - 1]) -
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446 d[l - 1] = d[l - 1] - p;
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458 public void tred2()
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472 this.d = new double[rows];
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473 this.e = new double[rows];
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475 for (i = n - 1; i >= 1; i--)
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483 for (k = 0; k < l; k++)
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485 scale += Math.abs(value[i][k]);
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490 e[i] = value[i][l];
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494 for (k = 0; k < l; k++)
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496 value[i][k] /= scale;
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497 h += (value[i][k] * value[i][k]);
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504 g = -1.0 * Math.sqrt(h);
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513 value[i][l] = f - g;
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516 for (j = 0; j < l; j++)
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518 value[j][i] = value[i][j] / h;
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521 for (k = 0; k < j; k++)
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523 g += (value[j][k] * value[i][k]);
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526 for (k = j; k < l; k++)
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528 g += (value[k][j] * value[i][k]);
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532 f += (e[j] * value[i][j]);
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537 for (j = 0; j < l; j++)
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540 g = e[j] - (hh * f);
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543 for (k = 0; k < j; k++)
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545 value[j][k] -= ((f * e[k]) + (g * value[i][k]));
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552 e[i] = value[i][l];
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561 for (i = 0; i < n; i++)
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567 for (j = 0; j < l; j++)
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571 for (k = 0; k < l; k++)
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573 g += (value[i][k] * value[k][j]);
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576 for (k = 0; k < l; k++)
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578 value[k][j] -= (g * value[k][i]);
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583 d[i] = value[i][i];
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586 for (j = 0; j < l; j++)
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597 public void tqli2()
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617 for (i = 2; i <= n; i++)
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619 e[i - 2] = e[i - 1];
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624 for (l = 1; l <= n; l++)
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630 for (m = l; m <= (n - 1); m++)
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632 dd = Math.abs(d[m - 1]) + Math.abs(d[m]);
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634 if ((Math.abs(e[m - 1]) + dd) == dd)
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646 System.err.print("Too many iterations in tqli");
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647 System.exit(0); // JBPNote - same as above - not a graceful exit!
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651 // System.out.println("Iteration " + iter);
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654 g = (d[l] - d[l - 1]) / (2.0 * e[l - 1]);
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655 r = Math.sqrt((g * g) + 1.0);
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656 g = d[m - 1] - d[l - 1] + (e[l - 1] / (g + sign(r, g)));
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661 for (i = m - 1; i >= l; i--)
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666 if (Math.abs(f) >= Math.abs(g))
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669 r = Math.sqrt((c * c) + 1.0);
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677 r = Math.sqrt((s * s) + 1.0);
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684 r = ((d[i - 1] - g) * s) + (2.0 * c * b);
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689 for (k = 1; k <= n; k++)
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691 f = value[k - 1][i];
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692 value[k - 1][i] = (s * value[k - 1][i - 1]) +
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694 value[k - 1][i - 1] = (c * value[k - 1][i - 1]) -
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699 d[l - 1] = d[l - 1] - p;
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711 * @param a DOCUMENT ME!
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712 * @param b DOCUMENT ME!
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714 * @return DOCUMENT ME!
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716 public double sign(double a, double b)
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720 return -Math.abs(a);
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724 return Math.abs(a);
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731 * @param n DOCUMENT ME!
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733 * @return DOCUMENT ME!
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735 public double[] getColumn(int n)
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737 double[] out = new double[rows];
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739 for (int i = 0; i < rows; i++)
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741 out[i] = value[i][n];
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750 * @param ps DOCUMENT ME!
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752 public void printD(PrintStream ps)
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754 for (int j = 0; j < rows; j++)
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756 Format.print(ps, "%15.4e", d[j]);
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763 * @param ps DOCUMENT ME!
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765 public void printE(PrintStream ps)
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767 for (int j = 0; j < rows; j++)
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769 Format.print(ps, "%15.4e", e[j]);
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776 * @param args DOCUMENT ME!
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778 public static void main(String[] args)
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780 int n = Integer.parseInt(args[0]);
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781 double[][] in = new double[n][n];
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783 for (int i = 0; i < n; i++)
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785 for (int j = 0; j < n; j++)
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787 in[i][j] = (double) Math.random();
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791 Matrix origmat = new Matrix(in, n, n);
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793 // System.out.println(" --- Original matrix ---- ");
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794 /// origmat.print(System.out);
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795 //System.out.println();
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796 //System.out.println(" --- transpose matrix ---- ");
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797 Matrix trans = origmat.transpose();
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799 //trans.print(System.out);
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800 //System.out.println();
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801 //System.out.println(" --- OrigT * Orig ---- ");
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802 Matrix symm = trans.postMultiply(origmat);
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804 //symm.print(System.out);
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805 //System.out.println();
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806 // Copy the symmetric matrix for later
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807 //Matrix origsymm = symm.copy();
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809 // This produces the tridiagonal transformation matrix
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810 //long tstart = System.currentTimeMillis();
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813 //long tend = System.currentTimeMillis();
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815 //System.out.println("Time take for tred = " + (tend-tstart) + "ms");
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816 //System.out.println(" ---Tridiag transform matrix ---");
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817 //symm.print(System.out);
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818 //System.out.println();
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819 //System.out.println(" --- D vector ---");
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820 //symm.printD(System.out);
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821 //System.out.println();
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822 //System.out.println(" --- E vector ---");
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823 //symm.printE(System.out);
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824 //System.out.println();
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825 // Now produce the diagonalization matrix
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826 //tstart = System.currentTimeMillis();
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828 //tend = System.currentTimeMillis();
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830 //System.out.println("Time take for tqli = " + (tend-tstart) + " ms");
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831 //System.out.println(" --- New diagonalization matrix ---");
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832 //symm.print(System.out);
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833 //System.out.println();
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834 //System.out.println(" --- D vector ---");
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835 //symm.printD(System.out);
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836 //System.out.println();
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837 //System.out.println(" --- E vector ---");
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838 //symm.printE(System.out);
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839 //System.out.println();
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840 //System.out.println(" --- First eigenvector --- ");
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841 //double[] eigenv = symm.getColumn(0);
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842 //for (int i=0; i < eigenv.length;i++) {
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843 // Format.print(System.out,"%15.4f",eigenv[i]);
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845 //System.out.println();
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846 //double[] neigenv = origsymm.vectorPostMultiply(eigenv);
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847 //for (int i=0; i < neigenv.length;i++) {
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848 // Format.print(System.out,"%15.4f",neigenv[i]/symm.d[0]);
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850 //System.out.println();
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