Class DihedralRotator

java.lang.Object
chemaxon.marvin.alignment.DihedralRotator

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

    • DihedralRotator

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

    • 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.