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f [2009/08/06 15:37]
clare created
f [2009/08/27 12:13] (current)
clare
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 ====== f ====== ====== 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]**
 +
 +**[[#​cf_e8|[]]//​[[#​cf_e8|min_grid_spacing]]//​[[#​cf_e8| !E]]]**
 +
 +**[[#​cf_e45|[]]//​[[#​cf_e45|correct_for_atomic_scattering_factors]]//​[[#​cf_e45| !E]]]**
 +
 +**[[#​cf_e4|[]]//​[[#​cf_e4|f_atom_type]]//​[[#​cf_e4| $type ]]//​[[#​cf_e4|f_atom_quantity]]//​[[#​cf_e4| !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.

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