[srrietveld bug] neew refinment alwys crashes

[dif...@diffpy.org]

reporter: terry_hu...@hotmail.com

summary: neew refinment alwys crashes

description: I have made my exp file in gsas and added my 5 phases. When I load the file it sends me to this problem report. My atoms are labelled sequentially.


component: srrietveld

version: 1.0beta-r6761-20111030

traceback:
Traceback (most recent call last):
File "C:\DiffPy\Python26\lib\site-packages\diffpy.srrietveld-1.0beta_r6761_20111030-py2.6.egg\diffpy\srrietveld\gui\errorwrapper.py", line 61, in _f
return func(*args, **kwargs)
File "C:\DiffPy\Python26\lib\site-packages\diffpy.srrietveld-1.0beta_r6761_20111030-py2.6.egg\diffpy\srrietveld\gui\mainframe.py", line 912, in loadExpPcr
fit = GLOBALS.project.importEngineFile(fullpath, name)
File "C:\DiffPy\Python26\lib\site-packages\diffpy.srrietveld-1.0beta_r6761_20111030-py2.6.egg\diffpy\srrietveld\project.py", line 332, in importEngineFile
enginefit = loadFitFromEXP(fullpath)
File "C:\DiffPy\Python26\lib\site-packages\diffpy.pygsas-1.0b_r6761_20111030-py2.6.egg\diffpy\pygsas\fitloader.py", line 42, in loadFitFromEXP
fit = loader(filename)
File "C:\DiffPy\Python26\lib\site-packages\diffpy.pygsas-1.0b_r6761_20111030-py2.6.egg\diffpy\pygsas\fitloader.py", line 74, in __call__
self._importGeneralInfo()
File "C:\DiffPy\Python26\lib\site-packages\diffpy.pygsas-1.0b_r6761_20111030-py2.6.egg\diffpy\pygsas\fitloader.py", line 106, in _importGeneralInfo
self.fit.set("NHST", self.expfile.getValue('EXPR', 'NHST'))
File "C:\DiffPy\Python26\lib\site-packages\diffpy.pygsas-1.0b_r6761_20111030-py2.6.egg\diffpy\pygsas\expfile.py", line 201, in getValue
key = self.getUniqueKey(*keywords)
File "C:\DiffPy\Python26\lib\site-packages\diffpy.pygsas-1.0b_r6761_20111030-py2.6.egg\diffpy\pygsas\expfile.py", line 280, in getUniqueKey
raise KeyError(emsg)
KeyError: "Cannot find unique record for ('EXPR', 'NHST')"

[Pavol Juhas]

Hi, it seems the original EXP file had no histogram defined.  Can you try to add a histogram in GSAS and try again?

SrRietveld will replace the histogram datafile in EXP, but it must exist there in the first place.

Hope this helps,

Pavol