On Fri, Feb 19, 2010 at 7:48 PM, Otis Rothenberger <[email protected]>wrote:
> Bob,
>
> Attempting the latter did raise a question: Can you use variables as
> coordinates in a data statement? I've tried all sorts of x y z variations in
> the "C x y z" component of the data statement without success - @x, @{x} ,
> x, %x, etc. and etc. I know that my x, y, and z values are defined because I
> can echo them as in echo @x. The complete data statement, however, always
> sees them as 0,0,0.
>
>
> Ah, yes. For that you put the data you want into a variable and then just
specify the variable with "@" within the quoted data parameter.
set appendNew false
var x = "3\ntest\nC 1 2 3\nO 2 3 4\nN 1 4 5\n"
data "append @x"
There is no END in that case.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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