Grid fitting#19
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…oly_aas+gaussian_atoms.yaml
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New argument --fit-method is added.
An exhaustive grid search method is added for fitting.
--fit-c1-bounds, --fit-c2-bounds to set the boundaries manually for the fitting are added for all methods.
For the grid fit method arguments with setting number of grid points are added.
The atomic form factors for amino acids and martini bead are updated.
Python scripts are updated to accommodate changes.