Class DihedralRotator


  • @PublicAPI
    public class DihedralRotator
    extends Object
    Rotates a dihedral in a 3D molecule
    • Constructor Detail

      • DihedralRotator

        public DihedralRotator​(Molecule m)
        creates a rotator object
        Parameters:
        m - for this molecule
    • Method Detail

      • rotateTo

        public Molecule rotateTo​(double angle,
                                 int a1,
                                 int a2,
                                 int a3,
                                 int a4)
        Sets the dihedral defined by the atoms a1-a4 to the angle
        Parameters:
        angle - in radian
        a1 - atom index in the molecule starting from 0
        a2 - atom index in the molecule starting from 0
        a3 - atom index in the molecule starting from 0
        a4 - atom index in the molecule starting from 0
        Returns:
        the molecule having the requested dihedral setted.
      • rotateBy

        public Molecule rotateBy​(double angle,
                                 int a1,
                                 int a2,
                                 int a3,
                                 int a4)
        Rotates the selected dihedral by the defined angle
        Parameters:
        angle - in radian
        a1 - atom index in the molecule starting from 0
        a2 - atom index in the molecule starting from 0
        a3 - atom index in the molecule starting from 0
        a4 - atom index in the molecule starting from 0
        Returns:
        the molecule having the requested dihedral setted.