imatrix.java

化学图形处理软件

/* IMatrix.java
 * 
 * Autor: Stephan Michels 
 * EMail: [e-mail]
 * Datum: 22.7.2001
 * 
 * Copyright (C) 1997-2007  The Chemistry Development Kit (CDK) project
 * 
 * Contact: [e-mail]
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 *  */

package org.openscience.cdk.math;
 
import java.text.DecimalFormat;

/**
 * This class contains a complex matrix
 */
public class IMatrix
{
  // Attention! Variables are unprotected
  /** the real part of the content */
  public double[][] realmatrix;
  /** the imaginary part of the content */
  public double[][] imagmatrix;

  /** the count of rows of the matrix */
  public int rows;
  /** the count of columns of the matrix */
  public int columns;

  /**
   * Creates a complex matrix
   */
  public IMatrix(int rows, int columns)
  {
    this.rows = rows;
    this.columns = columns;
    realmatrix = new double[rows][columns];
    imagmatrix = new double[rows][columns];
  }

  /**
   * Creates a complex copy of a matrix
   */
  public IMatrix(Matrix m)
  {
    rows = m.rows;
    columns = m.columns;
    int i,j;
    for(i=0; i<rows; i++)
      for(j=0; j<columns; j++)
      {
        realmatrix[i][j] = m.matrix[i][j];
        imagmatrix[i][j] = 0d;
      }
  }

  /**
   * Returns the count of rows
   */
  public int getRows()
  {
    return rows;
  }

  /**
   * Returns the count of columns
   */
  public int getColumns()
  {
    return columns;
  }

  /**
   * Creates a vector with the content of a row from this matrix
   */
  public IVector getVectorFromRow(int index)
  {
    IVector result = new IVector(columns);
    for(int i=0; i<columns; i++)
    {
      result.realvector[i] = realmatrix[index][i];
      result.imagvector[i] = imagmatrix[index][i];
    }
    return result;
  }

  /**
   * Creates a vector with the content of a column from this matrix
   */
  public IVector getVectorFromColumn(int index)
  {
    IVector result = new IVector(rows);
    for(int i=0; i<rows; i++)
    {
      result.realvector[i] = realmatrix[i][index];
      result.imagvector[i] = imagmatrix[i][index];
    }
    return result;
  }

  /**
   * Creates a vector with the content of the diagonal elements from this matrix
   */
  public IVector getVectorFromDiagonal()
  {
    int size = Math.min(rows, columns);
    IVector result = new IVector(size);
    for(int i=0; i<rows; i++)
    {
      result.realvector[i] = realmatrix[i][i];
      result.imagvector[i] = imagmatrix[i][i];
    }
    return result;
  }

  /**
   *  Addition from two matrices
   */
  public IMatrix add(IMatrix b)
  {
    IMatrix result = new IMatrix(rows,columns);
    add(b, result);
    return result;
  }

  /**
   *  Addition from two matrices
   */
  public void add(IMatrix b, IMatrix result)
  {
    if ((b==null) ||
        (rows!=b.rows) || (columns!=b.columns))
      return;
      
    if ((result.rows!=rows) || (result.columns!=columns))
      result.reshape(rows,columns);

    int i, j;
    for(i=0; i<rows; i++)
      for(j=0; j<columns; j++)
      {
        result.realmatrix[i][j] = realmatrix[i][j]+b.realmatrix[i][j];
        result.imagmatrix[i][j] = imagmatrix[i][j]+b.imagmatrix[i][j];
      }
  }
  
  /**
   *  Subtraktion from two matrices
   */
  public IMatrix sub(IMatrix b)
  {
    IMatrix result = new IMatrix(rows,columns);
    sub(b, result);
    return result;
  }

  /**
   *  Subtraktion from two matrices
   */
  public void sub(IMatrix b, IMatrix result)
  {
    if ((b==null) ||
        (rows!=b.rows) || (columns!=b.columns))
      return;
      
    if ((result.rows!=rows) || (result.columns!=columns))
      result.reshape(rows,columns);

    int i, j;
    for(i=0; i<rows; i++) 
      for(j=0; j<columns; j++)
      {
        result.realmatrix[i][j] = realmatrix[i][j]-b.realmatrix[i][j];
        result.imagmatrix[i][j] = imagmatrix[i][j]-b.imagmatrix[i][j];
      }
  }

  /**
   *  Multiplikation from two matrices
   */
  public IMatrix mul(IMatrix b)
  { 
    IMatrix result = new IMatrix(rows,columns);
    mul(b, result);
    return result;
  }
  
  /**
   *  Multiplikation from two matrices
   */
  public void mul(IMatrix b, IMatrix result)
  {
    if ((b==null) ||
        (columns!=b.rows))
      return;

    if ((result.rows!=rows) || (result.columns!=b.columns))
      result.reshape(rows,b.columns);
    int i,j,k;
    double realsum,imagsum;
    for(i=0; i<rows; i++)
      for(k=0; k<b.columns; k++)
      {
        realsum = 0; imagsum = 0;
        for(j=0; j<columns; j++)
        {
          realsum += realmatrix[i][j]*b.realmatrix[j][k]-imagmatrix[i][j]*b.imagmatrix[j][k];
          imagsum += realmatrix[i][j]*b.imagmatrix[j][k]+imagmatrix[i][j]*b.realmatrix[j][k];
        }
        result.realmatrix[i][k] = realsum;
        result.imagmatrix[i][k] = imagsum;
      }
  }
  
  /**
   *  Multiplikation from a vector and a matrix
   */
  public IVector mul(IVector a)
  { 
    IVector result = new IVector(rows);
    mul(a, result); 
    return result;
  } 
  
  /**
   *  Multiplikation from a vector and a matrix
   */
  public void mul(IVector a, IVector result)
  {
    if ((a==null) ||
        (columns!=a.size))
      return;

    if (result.size!=rows)
      result.reshape(rows);

    int i,j;
    double realsum, imagsum;
    for(i=0; i<rows; i++)
    {
      realsum = 0; imagsum = 0;
      for(j=0; j<columns; j++)
      {
        realsum += realmatrix[i][j]*a.realvector[j]-imagmatrix[i][j]*a.imagvector[j];
        imagsum += realmatrix[i][j]*a.imagvector[j]+imagmatrix[i][j]*a.realvector[j];
      }
      result.realvector[i] = realsum;
      result.imagvector[i] = imagsum;
    }
  }

  /**
   *  Multiplikation from a scalar and a matrix
   */
  public IMatrix mul(Complex a)
  {
    IMatrix result = new IMatrix(rows,columns);
    mul(a, result);
    return result;
  }

  /**
   *  Multiplikation from a scalar and a matrix
   */
  public void mul(Complex a, IMatrix result)
  {
    if ((result.rows!=rows) || (result.columns!=columns))
      result.reshape(rows,columns);

    int i,j;
    for(i=0; i<rows; i++)
      for(j=0; j<columns; j++)
      {
        result.realmatrix[i][j] = realmatrix[i][j]*a.real-imagmatrix[i][j]*a.imag;
        result.imagmatrix[i][j] = realmatrix[i][j]*a.imag+imagmatrix[i][j]*a.real;
      }
  }

  /**
   *  Copy a matrix
   */
  public IMatrix duplicate()
  {
    IMatrix result = new IMatrix(rows,columns);
    duplicate(result); 
    return result;
  } 
  
  /**
   *  Copy a matrix
   */
  public void duplicate(IMatrix result)
  {
    if ((result.rows!=rows) || (result.columns!=columns))
      result.reshape(rows,columns);

    int i,j;
    for(i=0; i<rows; i++)
      for(j=0; j<columns; j++)
      {
        result.realmatrix[i][j] = realmatrix[i][j];
        result.imagmatrix[i][j] = imagmatrix[i][j];
      }
  }

  /**
   *  Transpose a matrix
   */
  public IMatrix transpose()
  {
    IMatrix result = new IMatrix(rows,columns);
    transpose(result);  
    return result;
  } 
  
  /**
   *  Transpose a matrix
   */
  public void transpose(IMatrix result)
  { 
    if ((result.rows!=rows) || (result.columns!=columns))
      result.reshape(rows,columns);

    int i,j; 
    for(i=0; i<rows; i++) 
      for(j=0; j<columns; j++)
      {
        result.realmatrix[j][i] = realmatrix[i][j];
        result.imagmatrix[j][i] = imagmatrix[i][j];
      }
  }

  /**
   * Similar transformation
   * Ut * M * U
   */
  public IMatrix similar(IMatrix U)
  {
    IMatrix result = new IMatrix(rows,columns);
    similar(U, result);  
    return result;
  } 
  
  /**
   * Similar transformation
   * Ut * M * U
   */
  public void similar(IMatrix U, IMatrix result)
  {
    if ((result.rows!=U.columns) || (result.columns!=U.columns))
      result.reshape(U.columns,U.columns);

    double realsum, imagsum, realinnersum, imaginnersum;
    for(int i=0; i<U.columns; i++)
      for(int j=0; j<U.columns; j++)
      {
        realsum = 0d; imagsum = 0d;
        for(int k=0; k<U.columns; k++)
        {
          realinnersum = 0d; imaginnersum = 0d;
          for(int l=0; l<U.columns; l++)
          {
            realinnersum += realmatrix[k][l]*U.realmatrix[l][j]-imagmatrix[k][l]*U.imagmatrix[l][j];
            imaginnersum += realmatrix[k][l]*U.imagmatrix[l][j]+imagmatrix[k][l]*U.realmatrix[l][j];
          }
          realsum += U.realmatrix[k][i]*realinnersum-U.imagmatrix[k][i]*imaginnersum;
          imagsum += U.realmatrix[k][i]*imaginnersum+U.imagmatrix[k][i]*realinnersum;
        }
        result.realmatrix[i][j] = realsum;
        result.imagmatrix[i][j] = imagsum;
      }
  }      

  /**
   * Calculates the contraction from a matrix
   */
  public Complex contraction()
  {
    int i,j;
    Complex result = new Complex(0d,0d);
    for(i=0; i<rows; i++)
      for(j=0; j<columns; j++)
      {
        result.real += realmatrix[i][j];
        result.imag += imagmatrix[i][j];
      }
    return result;
  }  
  
  /**
   *  Return a matrix as a string
   */
  public String toString()
  {
    if ((rows<=0) || (columns<=0))
      return "[]";
    int i,j;
    DecimalFormat format = new DecimalFormat("00.0000");
    format.setPositivePrefix("+");

    StringBuffer str = new StringBuffer();
    for(i=0; i<(rows-1); i++)
    {
      for(j=0; j<(columns-1); j++)
        if ((Math.round(realmatrix[i][j]*10000)!=0) && (Math.round(imagmatrix[i][j]*10000)!=0))
          str.append(format.format(realmatrix[i][j])+"+i*"+format.format(imagmatrix[i][j])+" ");
        else
          str.append("--------+i*-------- ");
      if ((Math.round(realmatrix[i][columns-1]*10000)!=0) && (Math.round(imagmatrix[i][columns-1]*10000)!=0))
        str.append(format.format(realmatrix[i][columns-1])+"+i*"+format.format(imagmatrix[i][columns-1])+"\n");
      else
          str.append("--------+i*--------\n");
    }
    for(j=0; j<(columns-1); j++)
      if ((Math.round(realmatrix[rows-1][j]*10000)!=0) && (Math.round(imagmatrix[rows-1][j]*10000)!=0))
        str.append(format.format(realmatrix[rows-1][j])+"+i*"+format.format(imagmatrix[rows-1][j])+" ");
      else
          str.append("--------+i*-------- ");
    if ((Math.round(realmatrix[rows-1][columns-1]*10000)!=0) && 
        (Math.round(imagmatrix[rows-1][columns-1]*10000)!=0))
      str.append(format.format(realmatrix[rows-1][columns-1])+
                  "+i*"+format.format(imagmatrix[rows-1][columns-1]));
    else
      str.append("--------+i*-------- ");
    return str.toString();
  }

  /**
   * Resize the matrix
   */
  public void reshape(int newrows, int newcolumns)
  {
    if (((newrows==rows) && (newcolumns==columns)) || 
        (newrows<=0) || (newcolumns<=0))
      return;

    double[][] newrealmatrix = new double[newrows][newcolumns];
    double[][] newimagmatrix = new double[newrows][newcolumns];
    int minrows = Math.min(rows,newrows);
    int mincolumns = Math.min(columns,newcolumns);
    int i,j;
    for(i=0; i<minrows; i++)
      for(j=0; j<mincolumns; j++)
      {
        newrealmatrix[i][j] = realmatrix[i][j];
        newimagmatrix[i][j] = imagmatrix[i][j];
      }

    for(i=minrows; i<newrows; i++)
      for(j=0; j<mincolumns; j++)
      {
        newrealmatrix[i][j] = 0d;
        newimagmatrix[i][j] = 0d;
      }

    for(i=0; i<minrows; i++)
      for(j=mincolumns; j<newcolumns; j++)
      {
        newrealmatrix[i][j] = 0d;
        newimagmatrix[i][j] = 0d;
      }

    for(i=minrows; i<newrows; i++)
      for(j=mincolumns; j<newcolumns; j++)
      {
        newrealmatrix[i][j] = 0d;
        newimagmatrix[i][j] = 0d;
      }

    realmatrix = newrealmatrix;
    imagmatrix = newimagmatrix;
    rows = newrows;
    columns = newcolumns;
  }
}