On Mon, 23 Feb 2004, Miguel Howard wrote:
> > Now the trick is that
> > we pretend that there is such a form, in a way that in out "form" there
> > is only a single field
>
> Not a single field. Multiple fields.
>
> A few small fields for your parameters ... plus one BIG field for the data
> file.
Ok, I see. We in have two possibilities:
1) pass the extra parameters in extra fields (see above).
2) pass the extra parameters as a part of the data file.
Actually these are quite the same thing, just the parsing would be a bit
different. The strength of 1) could be that it is not tied into any
specific file format, which is good. On the other hand, if several file
formats were accepted, it would be not only flexible but also more
error-prone, unfortunately. The choice 2) would be that the input file
would be more specific to the task, less flexible but less error-prone.
What comes to input, I think either of the 2 above ways would work. But
for the output, a specialized file format, or protocol, is needed anyway.
As input the molecular structure is needed and any file format (if
correctly parsed) can pass it, but in output we need to pass many
different kinds of data:
-calculated energy
-calculated forces
-intermediate/final energies and coordinates
-(later perhaps) molecular dynamics snapshot data
-(later perhaps) calculated normal modes
-(later perhaps) el.stat.potentials, el.densities, etc...
-and so on...
There is no ready file format that could pass all this (at least the way
we need) so for output a specialized file format is needed anyway.
What do you think? In my optinion the file format conversions would be
better done so that the user can see the result first and only after that
(if it looks correct) do the calculations. If the conversion and
calculation steps are combined, it might lead into very strange errors
(for example the calculations are done for a molecule with misplaced
bonds). Therefore I would make the input format also a specialized one.
> Tell me what all of your parameters are, what the acceptable values are,
> and I will build the form for you.
The parameters needed are
"method" tells what kind of model is used(MM/QM etc).
"request" tells what operation should be done.
The accepted values initially would be
"method" = "MM"
"request" = "CalcEne" or "DoGeomOpt"
Later some more choices will be added.
Tommi
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