[Cdk-devel] [ cdk-Patches-2501495 ] GaussianInputWriter gives empty result

[SourceForge.net <no...@so...>]

Patches item #2501495, was opened at 2009-01-12 16:00
Message generated for change (Comment added) made by egonw
You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2501495&group_id=20024

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Stefan Kuhn (shk3)
>Assigned to: Egon Willighagen (egonw)
Summary: GaussianInputWriter gives empty result

Initial Comment:
I wrote a test case for the GaussianInputWriter, which is attached (there was no test till now). There is one real problem:
It gives am empty result. I also found this in JCP. This means the class is useless. I couldn't find the problem by a quick look, but will try again. Anybody else is wellcome to join in.
Also the test of the accepts fails, but this might be because I did not understand the concept of this accepts.

----------------------------------------------------------------------

>Comment By: Egon Willighagen (egonw)
Date: 2009-01-12 16:51

Message:
I wrote that class... I know what the expected output should be. Please do
add the unit test, @cdk.bug annotation, etc, and I'll look at it asap.

----------------------------------------------------------------------

Comment By: Rajarshi Guha (rajarshi)
Date: 2009-01-12 16:30

Message:
In that case I'd put in an Assert.fail() so that we know the test requires
some more work - unless somebody can provide an example of a Gaussian input
for the molecule in question

----------------------------------------------------------------------

Comment By: Stefan Kuhn (shk3)
Date: 2009-01-12 16:18

Message:
Since I have no idea what the output is supposed to look like, I can't
really add a test for it...

----------------------------------------------------------------------

Comment By: Rajarshi Guha (rajarshi)
Date: 2009-01-12 16:14

Message:
I took a quick look at the patch. Two suggestions

* Remove the println
* Also include an assertion that checks that the output is correct (by
checking for the presence/position of certain substrings)

----------------------------------------------------------------------

You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=320024&aid=2501495&group_id=20024