Class CrystalTransform

  • All Implemented Interfaces:

    public class CrystalTransform
    extends Object
    implements Serializable
    Representation of a transformation in a crystal: - a transformation id (each of the transformations in a space group, 0 to m) - a crystal translation The transformation matrix in crystal basis is stored, representing the basic transformation together with the crystal translation. Contains methods to check for equivalent transformations.
    See Also:
    Serialized Form
    • Field Detail

      • IDENTITY

        public static final javax.vecmath.Matrix4d IDENTITY
    • Method Detail

      • setMatTransform

        public void setMatTransform​(javax.vecmath.Matrix4d matTransform)
      • translate

        public void translate​(javax.vecmath.Point3i translation)
      • isEquivalent

        public boolean isEquivalent​(CrystalTransform other)
        Returns true if the given CrystalTransform is equivalent to this one. Two crystal transforms are equivalent if one is the inverse of the other, i.e. their transformation matrices multiplication is equal to the identity.
        other -
      • isPureCrystalTranslation

        public boolean isPureCrystalTranslation()
        Tells whether this transformation is a pure crystal lattice translation, i.e. no rotational component and an integer translation vector.
      • isIdentity

        public boolean isIdentity()
        Tells whether this transformation is the identity: no rotation and no translation
      • isPureTranslation

        public boolean isPureTranslation()
        Tells whether this transformation is a pure translation: either a pure crystal (lattice) translation or a fractional (within unit cell) translation: space groups Ixxx, Cxxx, Fxxx have operators with fractional translations within the unit cell.
      • isFractionalTranslation

        public boolean isFractionalTranslation()
        Tells whether this transformation contains a fractional translational component (whatever its rotational component). A fractional translation together with a rotation means a screw axis.
      • isRotation

        public boolean isRotation()
        Tells whether this transformation is a rotation disregarding the translational component, i.e. either pure rotation or screw rotation, but not improper rotation.
      • getTransformType

        public TransformType getTransformType()
        Returns the TransformType of this transformation: AU, crystal translation, fractional translation , 2 3 4 6-fold rotations, 2 3 4 6-fold screw rotations, -1 -3 -2 -4 -6 inversions/rotoinversions.
      • toXYZString

        public String toXYZString()
        Expresses this transformation in terms of x,y,z fractional coordinates. Examples:
      • getTranslScrewComponent

        public static javax.vecmath.Vector3d getTranslScrewComponent​(javax.vecmath.Matrix4d m)
        Given a transformation matrix containing a rotation and translation returns the screw component of the rotation. See
        m -