Class TorsionSet

  • All Implemented Interfaces:
    java.lang.Comparable<TorsionSet>

    public class TorsionSet
    extends java.lang.Object
    implements java.lang.Comparable<TorsionSet>
    • Constructor Detail

      • TorsionSet

        public TorsionSet​(int[] torsionIndex,
                          int[] conformerIndex,
                          int[] bitShift,
                          int[] longIndex,
                          double likelihood)
        Creates a new conformer description from torsion and conformer indexes.
        Parameters:
        torsionIndex - torsion angle index for all rotatable bonds
        conformerIndex - conformer index for every rigid fragment
        bitShift - bit position of torsion and conformer indexes
        longIndex - index on long array for shifted torsion and conformer indexes
        likelihood - all individual index likelyhoods multiplied
      • TorsionSet

        public TorsionSet​(TorsionSet ref)
        Deep-Copy constructor not including collision intensities
        Parameters:
        ref -
    • Method Detail

      • getTorsionIndexes

        public int[] getTorsionIndexes()
      • getConformerIndexes

        public int[] getConformerIndexes()
      • getLikelihood

        public double getLikelihood()
      • getCollisionIntensitySum

        public double getCollisionIntensitySum()
      • getCollisionIntensityMatrix

        public double[][] getCollisionIntensityMatrix()
      • setCollisionIntensity

        public void setCollisionIntensity​(double sum,
                                          double[][] matrix)
      • isUsed

        public boolean isUsed()
      • setUsed

        public void setUsed()
      • compareTo

        public int compareTo​(TorsionSet ts)
        Allows to order TorsionSets in a unique way for quick uniqueness checking against a TreeSet.
        Specified by:
        compareTo in interface java.lang.Comparable<TorsionSet>
      • equals

        public boolean equals​(java.lang.Object ts)
        Overrides:
        equals in class java.lang.Object
      • toString

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