f
[file_name_for_best_solutions $file]
Appends INP file details to $file during refinement with independent parameter values updated. The operation is performed every time a particular convergence gives the best Rwp. For example, suppose that at convergence the following was obtained:
Rwp:
30 All prms appended to file in INP format
20 All prms appended to file in INP format
35
40
15 All prms appended to file in INP format
18
10 All prms appended to file in INP format
15
[fit_obj E [min_X !E] [max_X !E] ]…
fit_obj's allows the insertion of User defined functions, see example PVS.INP. fit_obj’s can be a function of X.
min_X and max_X define the x-axis range of the fit_obj; if min_X is omitted then the fit_obj is calculated from the start of the x-axis; similarly if max_X is omitted then the fit_obj is calculated to the end of the x-axis.
[fourier_map !E]
[fourier_map_formula !E]
[extend_calculated_sphere_to !E]
[correct_for_atomic_scattering_factors !E]
[f_atom_type $type f_atom_quantity !E]…
If fourier_map is non-zero then a Fourier map is calculated on refinement termination and shown in the OpenGL window; maps can be calculated for x-ray or neutron single crystal or powder data, see test examples FOURIER-MAP-AE14.INP and FOURIER-MAP-CIME.INP. The type of map is determined by fourier_map_formula which can be a function of the reserved parameter names Fcalc, Fobs and D_spacing; here are some examples:
fourier_map_formula = Fobs; ‘ The default
fourier_map_formula = 2 Fobs - Fcalc;
Fobs corresponds to the obserbed structure moduli; in the powder data case Fobs is calculated from the Rietveld decomposition formula. Phases are determined from Fcalc.
Reflections that are missing from within the Ewald sphere are included with Fobs set to Fcalc. If extend_calculated_sphere_to is defined then the Ewald sphere is extended.
scale_pks definitions are removed from Fobs. In the event that scale_pks evaluates to zero for a particular reflection then Fobs is set to Fcalc; the number of Fobs reflections set to Fcalc is reported on.