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--- d [2009/08/04 14:32] – clare
+++ d [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== d ======
+**[//default_I_attributes// E]**
+Changes the attributes of the //I// parameter, for example,
+xo_Is
+   default_I_attributes 0 min 0.001 val_on_continue 1
+Useful when randomising lattice parameters during Le Bail refinements with //continue_after_convergence//.
+**[//degree_of_crystallinity// #]**
+**[//crystalline_area//  #]**
+**[//amorphous_area//  #]**
+//degree_of_crystallinity// reports on the degree of crystallinity which is calculated as follows:
+degree_of_crystallinity = 100
+Get(crystalline_area)%%/(%%Get(crystalline_area)+Get(amorphous_area));
+//crystalline_area// and //amorphous_area// corresponds to the sum of the numerical areas under the crystallines phases and amorphous phases respectively. Phases that have //amorphous_phase// defined are treated as amorphous phases in the calculation.
+**[//d_Is//]... **
+**[//d// E  //I// E]...**
+Defines a phase type that uses d-spacing values for generating peak positions. //d// corresponds to the peak position in d-space in Å and //I// is the intensity parameter before applying any //scale_pks// equations.
+**[//do_errors//]**
+Errors for refined parameters (ESD's) and a correlation matrix are calculated at the end of refinement. The correlation matrix if defined using //C_matrix_normalized// is updated, if not defined then //C_matrix_normalized// is automatically defined and appeneded to the OUT file.
+**[//d_spacing_to_energy_in_eV_for_f1_f11// !E]**
+Can be a function of the reserved parameter D_spacing. Changes f<sup>'</sup> and f<sup>"</sup> (see section 7.1) to correspond to energies as given by //d_spacing_to_energy_in_eV_for_f1_f11//. Used for refining on energy dispersive data, for example,
+' E(eV) = 10^5 / (8.065541 Lambda(A))
+prm !detector_angle_in_radians = 7.77 Deg_on_2;
+prm wavelength = 2 D_spacing Sin(detector_angle_in_radians);
+prm energy_in_eV = 10^5 /  (8.065541 wavelength);
+pk_xo = 10^-3 energy_in_eV + zero;
+d_spacing_to_energy_in_eV_for_f1_f11 = energy_in_eV;
+See example ED_SI_STR.INP.