write COORD MOL
should display transformed coordinates in MOL format in the console, and it
does.
zz = write("MOL")
should write untransformed coordinates in MOL format. That's working.
write COORD
should display untransformed coordinates in XYZ format in the console, but
it does not. It writes a JPG file named "coord".
zz = write("coord")
should write untransformed coordinates in XYZ format. It is writing
untransformed coordinates in MOL format.
zz = write("coord", "MOL")
should write transformed coordinates in MOL format. It is writing
untransformed coordinates.
These bugs are fixed. Releasing 14.2.1 later today.
On Tue, Jun 17, 2014 at 7:37 AM, Angel Herráez <angel.herr...@uah.es> wrote:
> Dear Bob,
>
> Some time ago we addressed the issue of writing transformed
> coordinates in MOL format, either using write command or write()
> function.
> I think it was fixed in some 14.1.x version, but right now I am
> finding that
> zz = write("coord")
> zz = write("coord", "t.mol")
>
> are delivering the original coordinates and not the transformed
> coordinates.
> The command,
> write coord "t.mol"
> does save a file with the correct transformed coordinates.
> I've tested this on 14.2.0, 14.0.17, 14.1.16
>
> Has the bug reappeared?
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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