Index

Core dictionary version 3.3.0

_atom_sites_fract_transform.matrix

Definition:

   
    Matrix used to transform Cartesian coordinates in the ATOM_SITE
    category to fractional coordinates. The axial alignments of this
    transformation are described in _atom_sites_fract_transform.axes.
    The 3 x 1 translation is defined in _atom_sites_fract_transform.vector.

      x'                   |11 12 13|     x                  | 1 |
    ( y' )fractional = mat |21 22 23| * ( y ) Cartesian + vec| 2 |
      z'                   |31 32 33|     z                  | 3 |

    The default transformation matrix uses Rollet's axial
    assignments with cell vectors a,b,c aligned with orthogonal
    axes X,Y,Z so that c||Z and b lies in the YZ plane.

    Reference: Rollett, J. S. (1965). Computing Methods in Crystallography,
     p. 22. Oxford: Pergamon Press.

Type: Real

Values appear in Matrix context.

Dimension: [3,3]

Units: reciprocal_angstroms

Evaluation method:

    With a as atom_sites_fract_transform

    _atom_sites_fract_transform.matrix = [[a.mat_11, a.mat_12, a.mat_13],
                                          [a.mat_21, a.mat_22, a.mat_23],
                                          [a.mat_31, a.mat_32, a.mat_33]]

Category:
atom_sites_fract_transform