[MMTK] Bug Spot/Fix for method addToConfiguration() in MMTK.Universe

Dr. Seth Olsen seth.olsen at gmail.com
Sun Aug 14 15:10:55 CEST 2005


Hi MMTKers,

I was using MMTK to generate geometries for a potential surface scan,
and I noticed that the method addToConfiguration, defined for
instances of Universe subclasses, was not working.  This is because of
a bug in the method definition.  The following changes will fix the
problem.

change line 414:
        conf = self.configuration()+displacement
to
        conf = self.configuration()

change line 412:
            conf.assign(conf)
to
            conf.assign(conf+displacement)


Cheers,

Seth

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Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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