Re: [Apbs-users] PYTHON driven APBS: Parameter setting

[Robert K. <ro...@uc...>]

Hi Markus,

yes, we've done this with our Fortran/C interface/wrapper to APBS so this
should be similar in Python, I imagine. Just make sure you are setting in
your Python wrapper not only all the input parameters but also the
associate set flags - if you want to use APBS parameters checking
routines. Let me know if you need more info.

good luck,
robert

On Sat, Oct 16, 2004 at 10:16:50AM -0700, Markus J. Buehler wrote:
> Hallo,
> 
> We would like to interface APBS to our PYTHON multiscale simulation
> framework for coupling with quantum/force field codes. Therefore, I would
> need to set up the parameters not by reading a parameter file, but instead
> by setting them directly at the PYTHON layer. 
> 
> What steps would I have to take in order to achieve this goal? I was
> thinking of instead of calling "Nosh_parseFile (..)", I would set all
> required parameters "by hand" (that is, define all required objects to feed
> into the simulation such as calc, mgparm, pbeparm...).
> 
> Has anyone ever done this or is there an example where this has been coded?
> Is there any advice how to proceed?
> 
> Thanks, 
> Markus
> 
> ----------------------------------------------------------------------
> Dr. Markus Buehler
> Materials and Process Simulation Center
> Beckman Institute M/C 139-74
> California Institute of Technology
> 1201 East California Blvd., Pasadena, 91125, CA, USA
> Email mbu...@wa... 
> Homepage http://www.wag.caltech.edu/home/mbuehler/
> ----------------------------------------------------------------------
> 
> 
> 
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