NEWCEL
: Apply unit-cell change
Contact Author: H D Flack,
Laboratoire de Cristallographie, University of Geneva,
CH-1211 Geneve 4, Switzerland
NEWCEL transforms all data in a bdf for a change
of unit cell.
NEWCEL undertakes the transformation of data in a bdf
due to a change in the base vectors of the unit cell. The
transformation is specified as
 =
T
 where
 is a column vector
of the unit cell vectors
a,
b,
c and the transformation
matrix
T is given on the
transf line by rows. The
following quantities in the bdf are transformed:
-
the cell dimensions and cell volume;
-
the symmetry operators and lattice type
(centring);
-
the number of atoms of each type per cell;
-
the Miller indices
h,
k,
l of the crystal faces and of the
reference reflections;
-
the minimum and maximum Miller indices
h,
k,
l of the measured
reflections;
-
the fractional coordinates and anisotropic
displacement parameters of the atoms;
-
the Miller indices
h,
k,
l ;
-
the crystal-based azimuthal angles, the
multiplicity and the symmetry reinforcement parameter
 of the
intensity reflections;
-
the Miller indices
h,
k,
l of the reflection used to refine
the cell dimensions.
The programme uses the automatic streaming technique
to run
STARTX
and
ADDATM
to ensure that the information in the bdf is made
consistent. Also if
h,
k,
l,
 data are available
on the bdf,
LATCON
is automatically run to refine the transformed cell
dimensions.
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