Package qsardes.util

Class UtilsCalc

java.lang.Object
qsardes.util.UtilsCalc
public final class UtilsCalc extends Object
Calculation utilities.

  • Constructor Summary

    Constructors
    Constructor
    Description
    UtilsCalc()
     

  • Method Summary

    Modifier and Type
    Method
    Description
    boolean
    are_all_matrix_values_valid(double[][] matrix)
    Checks if all elements in a matrix are not infinite and are number.
    double
    calc_abs_sum(double[] values)
    Gets the sum of absolute values in an array.
    double
    calc_ad_sum(double[] eig_values)
    Gets the average centered values in an array.
    double
    calc_average(double[] values)
    Gets the average of values in an array.
    double[]
    calc_centered_values(double[] values)
    Gets the average centered values in an array.
    double
    calc_col_abs_sum(double[][] array, int col_idx)
    Gets the sum of a column absolute values in a matrix.
    double
    calc_col_sum(double[][] array, int col_idx)
    Gets the sum of a column values in a matrix.
    double
    calc_ee_lse_exp_sum(double[] eig_values)
    Gets the sum of the exponential part of the Log-Sum-Exp function.
    double
    calc_sum(double[] values)
    Gets the sum of values in an array.
    double
    calc_vr1_sum(org.openscience.cdk.interfaces.IAtomContainer iac, double[][] eig_vec_array, int eig_index)
    Gets the Randic-like eigenvector-based index.
    double
    get_max(double[] values)
    Gets the biggest value in an array.
    int
    get_max(int[] values)
    Gets the biggest value in an array.
    double
    get_min(double[] values)
    Gets the smallest value in an array.
    int
    get_min(int[] values)
    Gets the smallest value in an array.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Constructor Details

    • UtilsCalc

      public UtilsCalc()

  • Method Details

    • get_min

      public int get_min(int[] values)
      Gets the smallest value in an array.
      Parameters:
      values - array of values
      Returns:

    • get_max

      public int get_max(int[] values)
      Gets the biggest value in an array.
      Parameters:
      values - array of values
      Returns:

    • get_min

      public double get_min(double[] values)
      Gets the smallest value in an array.
      Parameters:
      values - array of values
      Returns:

    • get_max

      public double get_max(double[] values)
      Gets the biggest value in an array.
      Parameters:
      values - array of values
      Returns:

    • calc_sum

      public double calc_sum(double[] values)
      Gets the sum of values in an array.
      Parameters:
      values - array of values
      Returns:

    • calc_abs_sum

      public double calc_abs_sum(double[] values)
      Gets the sum of absolute values in an array.
      Parameters:
      values - array of values
      Returns:

    • calc_average

      public double calc_average(double[] values)
      Gets the average of values in an array.
      Parameters:
      values - array of values
      Returns:

    • calc_centered_values

      public double[] calc_centered_values(double[] values)
      Gets the average centered values in an array.
      Parameters:
      values - array of values
      Returns:

    • calc_ad_sum

      public double calc_ad_sum(double[] eig_values)
      Gets the average centered values in an array.
      Parameters:
      eig_values - array of eigenvalues
      Returns:

    • calc_col_sum

      public double calc_col_sum(double[][] array, int col_idx)
      Gets the sum of a column values in a matrix.
      Parameters:
      array - matrix
      col_idx - column index
      Returns:

    • calc_col_abs_sum

      public double calc_col_abs_sum(double[][] array, int col_idx)
      Gets the sum of a column absolute values in a matrix.
      Parameters:
      array - matrix
      col_idx - column index
      Returns:

    • calc_ee_lse_exp_sum

      public double calc_ee_lse_exp_sum(double[] eig_values)
      Gets the sum of the exponential part of the Log-Sum-Exp function.
      Parameters:
      eig_values - array of eigenvaluesreal part
      Returns:

    • calc_vr1_sum

      public double calc_vr1_sum(org.openscience.cdk.interfaces.IAtomContainer iac, double[][] eig_vec_array, int eig_index)
      Gets the Randic-like eigenvector-based index.
      Parameters:
      iac - chemical defined as CDK atom container
      eig_vec_array - eigenvector matrix as returned by Jama
      Returns:

    • are_all_matrix_values_valid

      public boolean are_all_matrix_values_valid(double[][] matrix)
      Checks if all elements in a matrix are not infinite and are number.
      Parameters:
      matrix -
      Returns: