Peak fitting is not working for SNAP/TOF

[briantoby]

There is a problem with the intensity computation for SNAP066569_all_processed_silicon.gpx (in /Users/toby/Scratch/GroupPWDR). Peak intensities are not being computed properly (at all?)

[briantoby]

The problem here was that the profile computation breaks when values for alpha & beta are too small. There were some minimums set for these values, but they were not being set uniformly in all the places the values are being set for individual-peak fitting. Addressed in 12809a3.

[Ljmckinlay]

Hi Brian, I just started receiving this message after updating, regressing to previous version remove the issue, it also wouldn’t calculate the instrument parameters graph for peak widths. KeyError: 'alpha' Traceback (most recent call last): File "C:\Users\z5110071\AppData\Local\gsas2main\Lib\site-packages\wx\core.py", line 3425, in <lambda> lambda event: event.callable(*event.args, **event.kw) ) ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^ File "C:\Users\z5110071\AppData\Local\gsas2main\GSAS-II\GSASII\GSASIIdataGUI.py", line 8961, in SelectDataTreeItem G2plt.PlotPeakWidths(G2frame) ~~~~~~~~~~~~~~~~~~~~^^^^^^^^^ File "C:\Users\z5110071\AppData\Local\gsas2main\GSAS-II\GSASII\GSASIIplot.py", line 3227, in PlotPeakWidths data = G2mth.setPeakparms(Parms,Parms2,T,Z) File "C:\Users\z5110071\AppData\Local\gsas2main\GSAS-II\GSASII\GSASIImath.py", line 5156, in setPeakparms alp,bet,gam,sig = G2pwd.getTOFwids(dsp,[],0,ins) ~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^ File "C:\Users\z5110071\AppData\Local\gsas2main\GSAS-II\GSASII\GSASIIpwd.py", line 1791, in getTOFwids alp = G2mth.getTOFalpha(parmDict,dsp) File "C:\Users\z5110071\AppData\Local\gsas2main\GSAS-II\GSASII\GSASIImath.py", line 5070, in getTOFalpha return ins['alpha']/dsp ~~~^^^^^^^^^ KeyError: 'alpha' Thanks, Liam.

[briantoby]

@Ljmckinlay Hi Liam, Thanks for letting me know on this. I will have to see if I can track this down.

[briantoby]

@Ljmckinlay I was able to reproduce this bug likely using a different approach than how you generated the error above. I fixed it for my action and I hope yours as well. Please update and check. If not, please give me a bit more info on what to do to generate your error. Thanks for the very timely bug report.