You need to start the model with |
If this is not in the wiki documentation, we need to get that there.
<param name="loadInline"
value="| 4 MOPAC-Graphical data Version 2007.7.156W|
8 0.0000000 0.0000000 0.0000000 -0.4225|
6 1.2108153 0.0000000 0.0000000 0.2364|
..." />
On Mon, Nov 3, 2008 at 12:11 AM, SourceForge.net <[EMAIL PROTECTED]>wrote:
> Feature Requests item #2217513, was opened at 2008-11-03 09:46
> Message generated for change (Comment added) made by cpudney
> You can respond by visiting:
>
> https://sourceforge.net/tracker/?func=detail&atid=379136&aid=2217513&group_id=23629
>
> 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: Closed
> Priority: 5
> Private: No
> Submitted By: cpudney (cpudney)
> Assigned to: Bob Hanson (hansonr)
> Summary: loadType parameter for JmolApplet
>
> Initial Comment:
> G'day,
>
> There are instances in which the Resolver infers the wrong format for data
> passed to JmolApplet using the loadInline parameter, e.g.
>
> http://www.mail-archive.com/[EMAIL PROTECTED]/msg11466.html
>
> It would be useful if it were possible to bypass the Resolver by specifying
> to the applet the format of the data in the loadInline parameter. This
> would mirror the behaviour of the "load" script command:
>
> http://chemapps.stolaf.edu/jmol/docs/#load
>
> One possible approach might be to add a loadType parameter which is passed
> one of the supported format identifiers. If loadType is not supplied (or is
> invalid) then the Resolver is used to determine the data format, e.g.
>
> <param name="loadType"
> value="MopacGraphF" />
> <param name="loadInline"
> value=" 4 MOPAC-Graphical data Version 2007.7.156W|
> 8 0.0000000 0.0000000 0.0000000 -0.4225|
> 6 1.2108153 0.0000000 0.0000000 0.2364|
> ..." />
>
> would solve the problem in the aforementioned example.
>
> The Jmol.js library could also provide an interface to this new parameter.
>
> Thanks,
> Chris.
>
> ----------------------------------------------------------------------
>
> Comment By: cpudney (cpudney)
> Date: 2008-11-03 15:11
>
> Message:
> G'day,
>
> Thanks Bob - I think the SourceForge tracker compacts white-space. When
> viewed in plain-text my original example has the same amount of white-space
> as you suggest.
>
> I've experimented with varying amounts of white-space and the Resolver
> always infers FoldingXYZ, so I think we might have a bug, see
> http://www.mail-archive.com/[EMAIL PROTECTED]/msg11474.html
> ,
> if so I close this RFE and open a bug instead.
>
> Thanks,
> Chris.
>
> ----------------------------------------------------------------------
>
> Comment By: Bob Hanson (hansonr)
> Date: 2008-11-03 10:09
>
> Message:
> Chris, it's probably a good idea, but....
>
> It is important to have the EXACT file format. The reason Jmol is so
> particular is that often if the format is incorrect, the file will be read
> incorrectly. In this case, the MOPAC specification requires:
>
> Block 1, 1 line: Number of atoms (5 characters), plain text:
> "MOPAC-Graphical data", and version number
>
> That's a bit unclear -- there's a space between the number and "MOPAC".
> That is what Jmol is looking for. You have "MOPAC" in position 4, not
> position 6. This should read:
>
> <param name="loadInline"
> value=" 4 MOPAC-Graphical data Version 2007.7.156W|
> 8 0.0000000 0.0000000 0.0000000 -0.4225|
> 6 1.2108153 0.0000000 0.0000000 0.2364|
> ..." />
>
> Bob
>
> ----------------------------------------------------------------------
>
> You can respond by visiting:
>
> https://sourceforge.net/tracker/?func=detail&atid=379136&aid=2217513&group_id=23629
>
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--
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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