On Fri, 20 Feb 2004, Miguel Howard wrote:
> Tommi wrote:
> > libghemical : only contains the core functionality (no graphics
> [snip]
> > ghemical : contains a GUI part for gnome.
>
> So, there is no 'command line' version.
There is no command line version, yet. But it is easy to do, and it will
have smaller size than that of the GUI app. The command line app will just
link to libghemical that contained the functionality but no file I/O.
> Since it has a native file format, I would recommend using exactly that
> format to send the data over the wire.
Humm... I'm not sure about this�one, please see below.
> - we have to format the data some way to send
> it over the wire
Yes we have to format it someway. And the formatting could be pretty
similar that that in the ghemical file format currently.
But the problem is that the file format itself is not quite solid yet, and
I might need to change it every now and then in future. So that's why
using *exactly* same formats could cause problems in future.
> - you can be assured of having full access to
> ghemical functionality
In fact we need to pass somewhat more information than the file format
currently can handle. This is the information about method ("use
molecular mechanics") and operation ("just calculate energy").
> - later on you may want to change the file
> format that you send of the wire, but you
> should take the simplest approach to get
> started.
Yep, I agree on this one.
So perhaps the easiest way could be to more or less copy the
current ghemical file format and add there the records for the needed
extra information.
> That way, you can do 95% of your development and debugging without
> involving the web server ... directly from the command line.
Yep, this helps a lot! :)
> The plugin will simply ask java to open this URL, with the POST data.
Ok, if there is a ready method for this, that's the best choice.
> Here is another big advantage of using a CGI and using the ghemical file
> format ... You can do *all* of your testing from a web browser. Your cgi
> will not be able to distinguish the JmolApplet from a web browser. You can
> write a 10 line .html file that will use the POST method to upload the
> contents of the form. Just Copy/Past a small ghemical file into the form
> and hit submit ... your cgi will receive the data and then send the
> results back to your web browser.
Yep, I haven't started this yet, I don't even have a web server installed
yet. I thought that since it just uses standard input/output I could do
initial testing just by running
./ghemical.cgi < testfile > output
at console.
Ok, to summarize, using ghemical file format would be Ok otherwise, except
it is still subject to change and this might cause unnecessary headaches
at longer term. Therefore I would prefer a similar but still separate
format that would also contain the "extra information".
Tommi
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