change atom type

[dragonyanglong]

After the calculation, user change the atomtype. it will give error.

No error when change Uij, xyz, or occupancies.

Exception in thread Thread-3:
Traceback (most recent call last):
File "/home/ly0/anaconda3/envs/pdfgui2/lib/python2.7/threading.py", line 801, in __bootstrap_inner
self.run()
File "diffpy/pdfgui/control/fitting.py", line 102, in run
self.fitting.run()
File "diffpy/pdfgui/control/fitting.py", line 677, in run
calc.start()
File "diffpy/pdfgui/control/calculation.py", line 129, in start
self.calculate()
File "diffpy/pdfgui/control/calculation.py", line 216, in calculate
r, g = pc_temp(nometa(struc))
File "/home/ly0/anaconda3/envs/pdfgui2/lib/python2.7/site-packages/diffpy.srreal-1.2-py2.7-linux-x86_64.egg/diffpy/srreal/structureadapter.py", line 52, in createStructureAdapter
return factory(stru)
File "/home/ly0/anaconda3/envs/pdfgui2/lib/python2.7/site-packages/diffpy.srreal-1.2-py2.7-linux-x86_64.egg/diffpy/srreal/structureconverters.py", line 47, in convertDiffPyStructure
_fetchDiffPyStructureData(adpt, stru)
File "/home/ly0/anaconda3/envs/pdfgui2/lib/python2.7/site-packages/diffpy.srreal-1.2-py2.7-linux-x86_64.egg/diffpy/srreal/structureconverters.py", line 155, in _fetchDiffPyStructureData
aa.atomtype = a0.element
ArgumentError: Python argument types in
None.None(Atom, unicode)
did not match C++ signature:
None(diffpy::srreal::Atom {lvalue}, std::string)

[dragonyanglong]

actually, this problem happens even before the calculation. user cannot change the atom type in the phase panel.

[dragonyanglong]

problem is. when change the atom type. it becomes unicode type, not str type anymore. we want string type.

a0 in sreal _fetchDiffPyStructureData
C 0.000000 0.500000 0.500000 1.0000
(u'C', <type 'unicode'>)
('Ni', <type 'str'>)
1.0

[dragonyanglong]

Temp solution:

In difpfy/srreal/structureconverters.py,
https://github.com/diffpy/diffpy.srreal/blob/master/src/diffpy/srreal/structureconverters.py#L144
aa.atomtype = str(a0.element)