diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py index 9ad79a7..8067f63 100755 --- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py +++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py @@ -286,7 +286,7 @@ def fit_dihedral_with_gomc( NOTE: This value may need adjusted to get the dihedral fit to solve correctly. - fit_validation_r_squared_rtol: float>0, default=2.5e-02 + fit_validation_r_squared_rtol: float (0 < fit_min_validated_r_squared < 1), default=2.5e-02 Where the QM data is defined as the actual data; this is the difference of the dihedral's calculated R-squared values between: * The QM-MM fitting process, where the fit MM dihedral k-values are zero (0). @@ -622,20 +622,20 @@ def fit_dihedral_with_gomc( else: raise TypeError( f"ERROR: The 'fit_min_validated_r_squared' is a {type(fit_min_validated_r_squared)}, " - f"but it must be a float." + f"but it must be a 0 0 : + if not (fit_validation_r_squared_rtol>0 and fit_validation_r_squared_rtol<1): raise ValueError( f"ERROR: The 'fit_validation_r_squared_rtol' = {fit_validation_r_squared_rtol}, " - f"but it must be a float>0.") + f"but it must be a 00" + f"but it must be a 00." + match=f"ERROR: The 'fit_validation_r_squared_rtol' = {1.00}, " + f"but it must be a 0