def run_transformation(structure, params):
"""
This method performs a transformation on the currently selected structure in avogadro, using
any passed dialog parameters as needed.
returns a tuple of (status, results) where status = 0 for success, 64 for failure, and the
results equal a dictionary of the terms to be returned across stdout.
"""
fg = FullereneGenerator(N=params['N'])
structure["atoms"]["elements"]["number"] = [ a.Z for a in fg.atoms ]
structure["atoms"]["coords"]["3d"] = [ c for a in fg.atoms for c in (a.x, a.y, a.z) ]
atoms = [ (a.x, a.y, a.z, a.Z) for a in fg.atoms ]
# put together result information
# note that you can return a message for display, if there was a result to report or an error.
results = {
'message_type': None,
'message': None,
'cjson': structure,
}
status = 0 # success!
# status = 64 # fail :(
return (status, results)
def test2(self):
C70 = FullereneGenerator(N=70)
C70.save()
self.tmpdata.append(C70.fname)
C70.save(structure_format='data')
self.tmpdata.append(C70.fname)
def test2(self):
C70 = FullereneGenerator(N=70)
C70.save()
self.tmpdata.append(C70.fname)
C70.save(structure_format='data')
self.tmpdata.append(C70.fname)
def test1(self):
buckyball = FullereneGenerator()
buckyball.save(fname='buckyball.xyz')
self.tmpdata.append(buckyball.fname)
buckyball.save(fname='buckyball.data')
self.tmpdata.append(buckyball.fname)
def test1(self):
buckyball = FullereneGenerator()
buckyball.save(fname='buckyball.xyz')
self.tmpdata.append(buckyball.fname)
buckyball.save(fname='buckyball.data')
self.tmpdata.append(buckyball.fname)