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T Anisotropic temperature factors
ITEMS READ:
T , an atom-label , an integer TTYP indicating
the the units in which the constants are given, and the 6 coefficients,
and
, in that
order .
ASSUMPTIONS MADE:
If there is no T card for a particular atomic
position, there is no anisotropic temperature factor for
that atom.
DETAILS:
The atom label must match one on an A card. TTYP is an
integer with the following interpretation:
- TTYP=0
- make an anisotropic temperature factor from the existing
isotropic factor. The new factor will be type 2.
- TTYP=1
- is not used
- TTYP=2
- uses the expression:
(note the ``2")
- TTYP=3
- uses the expression:
(note the ``2")
- TTYP=4
- uses the expression:
- TTYP=5
- uses the expression:
(note the ``2")
which is also the form used internally in the program.
EXAMPLES:
T CA2 0
T Cu11 2 1.43 1.58 1.89 0.65 0.50 0.37
ROUTINES WHICH READ THE CARDS:
INPUTT reads one T card.
SETANI reads all the T cards which the user gives.
SETFC also calls SETANI.
Next: U Asymmetric unit definition
Up: THE CRYSTAL DATA FILE
Previous: S Space group symmetry
P.J. Brown - Institut Laue Langevin, Grenoble, FRANCE. e-mail brown@ill.fr