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ITC model now works #5

Merged
merged 8 commits into from
Sep 17, 2024
Merged

ITC model now works #5

merged 8 commits into from
Sep 17, 2024

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harmsm
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@harmsm harmsm commented Sep 17, 2024

Last version worked to fit simulated data; however, this did not work on real data.

  • I updated how the calculation is done, properly accounting for heats of dilution and other experimental nuisance parameters. It now works on real data.
  • I removed y_calc as a part of the GlobalModel itself. You a now call model to get those values, but this generates a numpy array that is not held onto by the class. (This cleanly separates the model outputs from the model itself).
  • The function now assumes that all data comes in with SI units (molar, L, etc.). This will have to be enforced when we bring in the yaml experiment loading framework.
  • Bumped versino to 0.2.0 .

@harmsm harmsm merged commit 0269d5a into harmslab:main Sep 17, 2024
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