diffpy.structure vs pyobjcryst
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Arnold Paecklar
Apr 13, 2021, 6:12:15 AM4/13/21
to diffpy-users
Hello,
I was wondering whether someone might be willing to provide some insight into the difference between diffpy.structure and pyobjcryst?
For example, loading a zeolite framework (see attached cif file) with diffpy.structure generates 144 atoms whereas with pyobjcryst only 108 atoms. The last one corresponds to the actual composition.
Is there also a way to print out the entire list of atoms and its positions with pyobjcryst similar to e.g.
stru = loadStructure('CHA_Framework_IZA.cif')
print(stru)
O= stru[stru.element=='O' ]
print(O.x)
Thank you in advance!
With kind regards,
Arnold
I was wondering whether someone might be willing to provide some insight into the difference between diffpy.structure and pyobjcryst?
For example, loading a zeolite framework (see attached cif file) with diffpy.structure generates 144 atoms whereas with pyobjcryst only 108 atoms. The last one corresponds to the actual composition.
Is there also a way to print out the entire list of atoms and its positions with pyobjcryst similar to e.g.
stru = loadStructure('CHA_Framework_IZA.cif')
print(stru)
O= stru[stru.element=='O' ]
print(O.x)
Thank you in advance!
With kind regards,
Arnold
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