You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The problem is as reported by Dennis below and should be investigated.
First, the good news: The MD workspace from the ConvertToMD algorithm now works with FindPeaksMD. The peaks found are essentially the same, though very slightly less accurate based on testing with one file. That is, 532 of 550 peaks indexed with the MD workspace from ConvertToMD, while 536 of 550 peaks indexed with the MD workspace from ConvertToDiffractionMDWorkspace. I use the same splitting in both cases: split into 2x2x2 boxes, with 20 as the SplitThreshold and 12 for the MaxRecursionDepth. The difference between 532 and 536 peaks indexed may not be significant, and more testing with more files should be done. The UB matrix from each set of peaks was essentially the same, and was correct. The local intensity of the peaks was very different between the sets of peaks.
MD SCD peak integration does not give meaningful results. As a result, I don't think work on this problem is complete yet.
IntegratePeaksMD did not work correctly with the output ConvertToMD. The algorithm completed successfully, but only about 40 out of 550 peaks integrated to non-zero values, whereas virtually all of the peaks should have had non-zero intensities. The 40 non-zero integrated values were way off, for example the first one integrated to 9 instead of 3500.
It will probably take more significant effort to track down what behavior IntegratePeaksMD expects from the MD workspace, that is set up differently by ConvertToMD compared to ConvertToDiffractionMDWorkspace.
The text was updated successfully, but these errors were encountered:
The problem is as reported by Dennis below and should be investigated.
First, the good news: The MD workspace from the ConvertToMD algorithm now works with FindPeaksMD. The peaks found are essentially the same, though very slightly less accurate based on testing with one file. That is, 532 of 550 peaks indexed with the MD workspace from ConvertToMD, while 536 of 550 peaks indexed with the MD workspace from ConvertToDiffractionMDWorkspace. I use the same splitting in both cases: split into 2x2x2 boxes, with 20 as the SplitThreshold and 12 for the MaxRecursionDepth. The difference between 532 and 536 peaks indexed may not be significant, and more testing with more files should be done. The UB matrix from each set of peaks was essentially the same, and was correct. The local intensity of the peaks was very different between the sets of peaks.
MD SCD peak integration does not give meaningful results. As a result, I don't think work on this problem is complete yet.
IntegratePeaksMD did not work correctly with the output ConvertToMD. The algorithm completed successfully, but only about 40 out of 550 peaks integrated to non-zero values, whereas virtually all of the peaks should have had non-zero intensities. The 40 non-zero integrated values were way off, for example the first one integrated to 9 instead of 3500.
It will probably take more significant effort to track down what behavior IntegratePeaksMD expects from the MD workspace, that is set up differently by ConvertToMD compared to ConvertToDiffractionMDWorkspace.
The text was updated successfully, but these errors were encountered: