Allow runtime changes of matching tolerances
Include the matching parameters
- real(kind=DBL) :: J0_match_tolerance_abs = 0.00001_DBL *30 ! * 2 ! for NIST example
- real(kind=DBL) :: J0_match_tolerance_rel = 0.003_DBL *10 ! * 2 ! " " "
- real(kind=DBL) :: scattering_angle_match_tolerance = 0.15_DBL*DEGREE
- real(kind=DBL) :: sample_angle_match_tolerance = 180.0_DBL*DEGREE
- real(kind=DBL) :: lambda_min_match_tolerance = 0.1_DBL*ANGSTROEM
- real(kind=DBL) :: lambda_max_match_tolerance = 0.1_DBL*ANGSTROEM
to the evaluation parameters or establish modification commands. These max specify the parameter or a modification factor TBD.
It probably would be most versatile if these parameters can be associated with an echo file upon reading, i.e. the parameters (external names for them) can occur as items in the read command.
To support setting these:
- Yield a message for each nonmatched phase scan reporting the closest matching and the deviations in the matching paprameters