Warning: Trying to access array offset on value of type null in /home/site/wwwroot/lib/plugins/move/action/rename.php on line 42
Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/Action/Export.php on line 106
Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/Action/Export.php on line 106
Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/Action/Export.php on line 106
====== 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.