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f [2009/08/27 12:13]
clare
f [2020/07/16 11:29]
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-**[//​file_name_for_best_solutions//​ $file]** 
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-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: 
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-Rwp: 
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-30   All prms appended to file in INP format 
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-20   All prms appended to file in INP format 
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-35 
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-40 
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-15   All prms appended to file in INP format 
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-18 
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-10   All prms appended to file in INP format 
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-**[//​fit_obj//​ E [//min_X// !E] [//max_X// !E] ]...** 
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-//​fit_obj//'​s allows the insertion of User defined functions, see example PVS.INP. //​fit_obj//​’s can be a function of X. 
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-//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. 
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-**[//​fourier_map//​ !E]** 
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-**[//​fourier_map_formula//​ !E]** 
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-**[//​extend_calculated_sphere_to//​ !E]** 
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-**[[#​cf_e8|[]]//​[[#​cf_e8|min_grid_spacing]]//​[[#​cf_e8| !E]]]** 
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-**[[#​cf_e45|[]]//​[[#​cf_e45|correct_for_atomic_scattering_factors]]//​[[#​cf_e45| !E]]]** 
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-**[[#​cf_e4|[]]//​[[#​cf_e4|f_atom_type]]//​[[#​cf_e4| $type ]]//​[[#​cf_e4|f_atom_quantity]]//​[[#​cf_e4| !E]…]]** 
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-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: 
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-fourier_map_formula = Fobs; ‘ The default 
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-fourier_map_formula = 2 Fobs - Fcalc; 
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-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. 
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-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. 
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-//​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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