Henry,
OK, I see what your saying. But I'm confused on one point. I don't think
conversion to molfile is required. Am I wrong on this point?
It seems to me that once the multi-frame file is in Jmol, a frame is a frame
(scripting-wise). Shouldn't something like the following work?
var filePath = "H2O_G03.log";
var frameInterval = .1;
load @filePath;delay 3;
var j = getProperty("modelInfo","modelCount");
for (var i = 3; i <= j; i++){
frame @i;
delay @{frameInterval};
}
for (var k = 1; k <= 2; k++){
frame @k;
delay @{frameInterval};
}
I guess I could be missing something about evaluating frames for display once
the file is loaded in Jmol??? But aside from that, isn't a frame a frame?
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On Feb 2, 2014, at 10:15 AM, Rzepa, Henry S <[email protected]> wrote:
>
> On 2 Feb 2014, at 15:05, Otis Rothenberger <[email protected]> wrote:
>
>> Henry,
>>
>> Sorry, I should have cut to the chase on what we're doing. The .txt file is
>> a multi-frame molfile.
>
> Yes, so its up to the user to convert each Gaussian log file to a multiframe
> molfile. In fact, since Jmol already has the parsing code for a Gaussian log
> file, it would be a relatively small step to in effect take that code one
> step further and allow one to re-order and re-group the various frames parsed
> out.
>
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