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YellProgram / Yell

Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.
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refine false & experiment.h5 in folder #14

Closed k-eks closed 9 years ago

k-eks commented 9 years ago

I was running yell with the iron example (as-is) in a folder, where an unrelated experiment.h5 file was present. Yell throwed an error because file and model data was not the same. Should Yell really check the experiment.h5 when it is not supposed to refine?

Input file read, performing a test calculation... Parsing is ok. Scattering is calculated in 6 sec. Unit cell: 3.581 3.581 3.581 90 90 90 Reciprocal unit cell: 0.279252 0.279252 0.279252 90 90 90 Laue symmetry: m-3m Diffuse scattering array size: 200 200 200 Diffuse scattering grid limits: -10 9.9, -10 9.9, -10 9.9, Grid step sizes: 0.1 0.1 0.1 Grid limits in PDF space: -5 4.95, -5 4.95, -5 4.95, Grid step sizes in PDF space: 0.05 0.05 0.05 Calculation method: direct Number of refined parameters: 10

ERROR: Dataset experiment.h5 has incorrect size (201 201 201) expected (200 200 200)

libc++abi.dylib: terminating Abort trap: 6

aglie commented 9 years ago

In case when experiment and model have different size this means they cannot be compared. Most frequently this means that during exporting the experiment something went wrong. I found this error message very helpful.

k-eks commented 9 years ago

Indeed, it is helpful! I just happened to have an unrelated experiment.h5 in the same folder and told Yell explicitly to not do a refinement because I knew that the definitions in the model.txt weren't matching the h5 file.

aglie commented 9 years ago

Then I will keep it as-is ))