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, $B_{11}, B_{22}, B_{33}, B_{23}, B_{13}$ and $B_{12}$, 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: $\exp(-(B_{11} h^2 + . . + B_{23} k l + \cdots \mbox{ etc}))$

TTYP=5

uses the expression: $\exp(-(B_{11} h^2 + . . + 2 B_{23} k l + \cdots \mbox{ etc}))$ (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.