Class SulphurAromaticInteractionCriteria


  • public final class SulphurAromaticInteractionCriteria
    extends java.lang.Object
    Class representing criteria for identifying sulphur-aromatic interactions. See here.
    • Constructor Summary

      Constructors 
      Constructor Description
      SulphurAromaticInteractionCriteria()
      Instantiates new sulphur-aromatic interaction criteria using default boundary values.
      SulphurAromaticInteractionCriteria​(double minDistanceBtwRingSulphur, double maxDistanceBtwRingSulphur, double minElevationAngle, double maxElevationAngle, double minEquatorialAngle, double maxEquatorialAngle)
      Instantiates new sulphur-aromatic interaction criteria using custom boundary values.
    • Constructor Detail

      • SulphurAromaticInteractionCriteria

        public SulphurAromaticInteractionCriteria()
        Instantiates new sulphur-aromatic interaction criteria using default boundary values. See here.
      • SulphurAromaticInteractionCriteria

        public SulphurAromaticInteractionCriteria​(double minDistanceBtwRingSulphur,
                                                  double maxDistanceBtwRingSulphur,
                                                  double minElevationAngle,
                                                  double maxElevationAngle,
                                                  double minEquatorialAngle,
                                                  double maxEquatorialAngle)
        Instantiates new sulphur-aromatic interaction criteria using custom boundary values. See here.
        Parameters:
        minDistanceBtwRingSulphur - Minimum distance between aromatic ring centroid and sulphur atom.
        maxDistanceBtwRingSulphur - Maximum distance between aromatic ring centroid and sulphur atom.
        minElevationAngle - Minimum elevation angle for aromatic ring and sulphur atom.
        maxElevationAngle - Maximum elevation angle for aromatic ring and sulphur atom.
        minEquatorialAngle - Minimum equatorial angle for aromatic ring and sulphur atom.
        maxEquatorialAngle - Maximum equatorial angle for aromatic ring and sulphur atom.
    • Method Detail

      • getMinDistanceBtwRingSulphur

        public double getMinDistanceBtwRingSulphur()
        Returns minimum distance between aromatic ring centroid and sulphur atom.
        Returns:
        Minimum distance between aromatic ring centroid and sulphur atom.
      • getMaxDistanceBtwRingSulphur

        public double getMaxDistanceBtwRingSulphur()
        Returns maximum distance between aromatic ring centroid and sulphur atom.
        Returns:
        Maximum distance between aromatic ring centroid and sulphur atom.
      • getMinElevationAngle

        public double getMinElevationAngle()
        Returns minimum elevation angle for aromatic ring and sulphur atom.
        Returns:
        Minimum elevation angle for aromatic ring and sulphur atom.
      • getMaxElevationAngle

        public double getMaxElevationAngle()
        Returns maximum elevation angle for aromatic ring and sulphur atom.
        Returns:
        Maximum elevation angle for aromatic ring and sulphur atom.
      • getMinEquatorialAngle

        public double getMinEquatorialAngle()
        Returns minimum equatorial angle for aromatic ring and sulphur atom.
        Returns:
        Minimum equatorial angle for aromatic ring and sulphur atom.
      • getMaxEquatorialAngle

        public double getMaxEquatorialAngle()
        Returns maximum equatorial angle for aromatic ring and sulphur atom.
        Returns:
        Maximum equatorial angle for aromatic ring and sulphur atom.
      • equals

        public boolean equals​(java.lang.Object o)
        Overrides:
        equals in class java.lang.Object
      • hashCode

        public int hashCode()
        Overrides:
        hashCode in class java.lang.Object
      • toString

        public java.lang.String toString()
        Overrides:
        toString in class java.lang.Object