[MMTK] creating new ForceField

Guido Wagner wagner at chemie.uni-frankfurt.de
Thu May 18 09:33:12 CEST 2006


Hi !

In the /Examples/Forcefield/HarmonicOscillator/Python folder of the MMTK 
Package is an example how to implement a ForceField in Python. 

Guido Wagner

Am Mittwoch, 17. Mai 2006 21:37 schrieb Andrey Khavryuchenko:
> Hi,
>
> I'm trying to create new force field using PyQuante package.
>
> As far as I've got from reading docs and source code, I have to define
> 'evaluatorTerms' in the class, derived from ForceField.  However, there's
> no documentation on this method.
>
> Studying the source code and provided examples show that this method has to
> return a list of evaluators.
>
> But my code never ever reaches the evaluator....
>
> def py_evaluator():
>     print 'here'
>     return
>
> class RhfForceField(ForceField.ForceField):
>     def __init__(self):
>         ForceField.ForceField('Restricted Hartree Fock')
>         return
>
>     def evaluatorTerms(self, universe, subset1, subset2, global_data):
>         return [py_evaluator]
>     pass
>
> I will dig further in the C code, but may be I can get help here:
>
>  1. What's the expected interface for the energy term evaluator?
>  2. Should it be only implemented in C?
>  3. If not, what's the proper way of doing it in Python?
>
> Thanks in advance.



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