Hello Everyone,
I succeed in refining PDF data through Diffpy cmi,
unfortunately, I am not able to save them.
I have tried the following codes:
1) Code 1:
structureFile = "AA180_Tristan2.cif"
AA180_stru = loadStructure(structureFile)
...
AA180_stru.write("AA180_fitted.cif", format = ".cif")
Fit.AA180.profile.savetxt("AA180_fitted.fgr")
Whatever the format used I always got the same error message:
==> StructureFormatError: no parser for '.cif' format
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2) Code 2:
# Export refined parameters through *.cif file
def export_cifs(name=str()):
name = name + ".cif"
with open(name, "w") as fp:
AA180_stru.CIFOutput(fp)
return
# uncomment to really export
export_cifs(name)
Error message:
==> AttributeError: 'Structure' object has no attribute 'CIFOutput'
*******************************
Does anyone already face up such problems?
Any ideas or ways to save a *cif file will be highly appreciated,
Thank you very much,
Best Regards,
Tristan