[MMTK] creating new ForceField

Andrey Khavryuchenko akhavr at kds.com.ua
Wed May 17 21:37:43 CEST 2006


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'

class RhfForceField(ForceField.ForceField):
    def __init__(self):
        ForceField.ForceField('Restricted Hartree Fock')
    def evaluatorTerms(self, universe, subset1, subset2, global_data):
        return [py_evaluator]

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.

Andrey V Khavryuchenko            http://www.kds.com.ua/

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