fouriergridbasis.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-01-04 18:46:10 +0100 (Thu, 04 Jan 2007) $
 * $Revision: 7636 $
 * 
 * Copyright (C) 2001-2007  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.qm;

import org.openscience.cdk.math.IFunction;
import org.openscience.cdk.math.Matrix;
import org.openscience.cdk.math.Vector;

/**
 * At this time this class does not work correcly.
 * The theory were from {@cdk.cite MAR89}.
 *
 * @author    Stephan Michels <[e-mail]>
 * @cdk.created   2001-07-02
 */
public class FourierGridBasis implements IBasis
{
  private int N;
  private double minx;
  private double maxx;
  private double dx;
  private IFunction potential;
  private double Tl;
  private int N2;

  public FourierGridBasis(int N, double minx, double maxx, IFunction potential)
  {
    this.N = N;
    this.minx = minx;
    this.maxx = maxx;
    dx = (maxx-minx)/N;
    this.potential = potential;

    //Tl = (2/m)*(hdash*Math.PI/(N*dx))*(hdash*Math.PI/(N*dx));
    Tl = 2*(Math.PI/(N*dx))*(Math.PI/(N*dx))/10;
    N2 = (N-1)/2;

    /*S = calcS();
    T = calcT();
    V = calcV();*/
  }

  public int getSize()
  {
    return N;
  }

  public double getMinX()
  { 
    return minx;
  }
  
  public double getMaxX()
  { 
    return maxx;
  }
  
  public double getMinY()
  { 
    return -1d;
  }
  
  public double getMaxY()
  { 
    return +1d;
  }
  
  public double getMinZ()
  { 
    return -1d;
  }
  
  public double getMaxZ()
  { 
    return +1d;
  }

  public double getValue(int index, double x, double y, double z)
  {
    if ((index*dx+minx<=x) && (x<=index*dx+maxx+dx))
      return 1d;
    return 0d;
  }

  public Vector getValues(int index, Matrix m)
  {
    if (m.columns<1)
      return null;

    Vector result = new Vector(m.columns);
    for(int i=0; i<m.columns; i++)
      if ((index*dx+minx<=m.matrix[0][i]) && (m.matrix[0][i]<=index*dx+maxx+dx))
        result.vector[i] = 1d;
      else result.vector[i] = 0d;

    return result;
  }

  public double calcS(int i, int j)
  {
    if (i==j)
      return 1d;
    return 0d;
  }

  /*public Matrix calcS()
  {
    int i,j;
    Matrix S = new Matrix(N,N);
    for(i=0; i<N; i++)
      for(j=0; j<N; j++)
        if (i==j)
          S.matrix[i][j] = 1d;
        else
          S.matrix[i][j] = 0d;

    return S;
  }*/

  public double calcJ(int i, int j)
  {
    double result = 0d;
    for(int l=1; l<=N2; l++)
      result += Math.cos(l*2*Math.PI*(i-j)/N)*Tl*l*l;
    return result * 2d/N;
  }

  /*public Matrix calcT()
  {
    int i,j,l; 
    Matrix T = new Matrix(N,N);
    double Tl = (2/m)*(hdash*Math.PI/(N*dx))*(hdash*Math.PI/(N*dx));
    int n = (N-1)/2;

    for(i=0; i<N; i++)
      for(j=0; j<N; j++) 
      {
        T.matrix[i][j] = 0d;
        for(l=1; l<=n; l++)
          T.matrix[i][j] += Math.cos(l*2*Math.PI*(i-j)/N)*Tl*l*l;
        T.matrix[i][j] *= 2d/N;
      }
    return T;
  }*/

  public double calcV(int i, int j)
  { 
    if (i==j)
      return potential.getValue(minx+dx*i, 0d, 0d);
    return 0d;
  }

  /*public Matrix calcV()
  {
    int i,j;
    Matrix V = new Matrix(N,N);
    for(i=0; i<N; i++)
      for(j=0; j<N; j++)
        V.matrix[i][j] = 0d;
    for(i=0; i<N; i++)
      V.matrix[i][i] = potential.getValue(minx+dx*i, 0d, 0d);
    return V;
  }*/

  /*public Matrix getS()
  {
    return S;
  }

  public Matrix getT()
  {
    return T;
  }

  public Matrix getV()
  {
    return V;
  }*/

  public double calcI(int i, int j, int k, int l)
  {
    return 0d;
  }
}