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# Differences

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f [2009/08/06 15:37] clare created |
f [2020/07/16 11:29] (current) |
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+ | **[//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 | ||

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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 | ||

+ | |||

+ | 18 | ||

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+ | 10 All prms appended to file in INP format | ||

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+ | 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: | ||

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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. | ||

+ | |||

+ | //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. |