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====== x ====== **[//x_calculation_step// !E]** Calculation step used in the generation of phase peaks and //fit_obj//’s. Peak_Calculation_Step is the actual step size used, it is defined is as follows: For and x-axis with equal steps and //x_calculation_step// not defined then Peak_Calculation_Step =  “Observed data step size” / //convolution_step// otherwise Peak_Calculation_Step =  //x_calculation_step// / //convolution_step// //x_calculation_step c//an be a function of Xo and Th. In some situations it may be computationally efficient to write //x_calculation_step// in terms of the function Yobs_dx_at and the reserved parameter Xo. It is also mandatory to define //x_calculation_step// for data with unequal x-axis steps %%(*%%.xy or *.xye data files). Example uses of //x_calculation_step// is as follows: x_calculation_step .01 x_calculation_step = .02 (1 + Tan(Th)); x_calculation_step = Yobs_dx_at(Xo); **[//xdd// $file %%[{%% $data }] [//range// #] [//xye_format//] [//gsas_format//] [//fullprof_format//] ]...** Defines the start of //xdd// dependent keywords and the file containing the observed data. {$data} allow for insertion of ASCII data directly into the INP file. //range// applies to Bruker AXS *.RAW data files; in multi-range files it defines the range to be refined with the first range starting at 1. //range// is set to 1 by default. xye_format (see section 10 as well) signals the loading of columns of x, y and error values; additional columns are ignored. gsas_format and fullprof_format signals the loading of GSAS and FullProf file formats. The following instruction will refine on the first range in the data file pbso4.raw: xdd pbso4.raw To following will refine on the third range: xdd pbso4.raw range 3 To read data directly from an INP file, the following can be used: xdd { 1 1 10  ' start, step and finish (equidistant data) 1 2 3 4 5 6 7 8 9 10 } // // xdd { _xy ' switch indicating x-y format 0.1 1   0.2 2   ... } **[//xdd_out// $file [//append//] ]...** Used for writing //xdd// dependent details to file. The //[[#k045|out_eqn]]// can contain the reserved parameter names of X, Yobs, Ycalc and SigmaYobs. See the keyword //out// for a description of //out_record//. The Out_Yobs_Ycalc_and_Difference macro is a good example of using //xdd_out//. **[//xdd_scr//  $file] …** **[//dont_merge_equivalent_reflections//]** **[//dont_merge_Friedel_pairs//]** **[//ignore_differences_in_Friedel_pairs//]  ** **[//str//]…** **[//auto_scale// !E] ** **[//i_on_error_ratio_tolerance// #]** **[//num_highest_I_values_to_keep// #num]** //xdd_scr//defines single crystal data from the file $file. The file can have extensions of *.HKL for ShelX HKL4 format or *.SCR for SCR format. All //xdd// and //str// keywords that are not dependent on powder data can be used by //xdd_scr// and //hkl_Is_from_hkl4//. Single crystal data is internally stored in 2q versus F_o² format. This means that a //lam// definition is necessary and the keywords //start_X//, //finish_X// and //exclude// can be used with //xdd_scr.// //dont_merge_equivalent_reflections// unmerges equivalent reflections, see also section 7.3.3. //dont_merge_Friedel_pairs// prevents the merging of Friedel pairs. //ignore_differences_in_Friedel_pairs// forces the use of Eq. (7‑12) for calculating F². //auto_scale// rewrites  the //scale// parameter in terms of F². This eliminates the need for the //scale// parameter. The value determined for //auto_scale// is updated at the end of refinement. //i_on_error_ratio_tolerance// filters out hkl’s that does not meet the condition: %%|%%F_o%%|%%  >   i_on_error_ratio_tolerance |Sigma(F_o)| //num_highest_I_values_to_keep r//emoves all hkl’s except for //#//num hkl’s with the highest F_o values. An example input segment for single crystal data refinement is as follows: xdd_scr ylidm.hkl MoKa2(0.001) finish_X 35 weighting = 1 / (Sin(X Deg / 2) Max(1, Yobs)); STR(P212121)    a  5.9636    b  9.0390    c 18.3955    scale @ 1.6039731906    i_on_error_ratio_tolerance 4    site S1  x @ 0.8090  y @ 0.1805  z @ 0.7402  occ S 1  beq 2    site O1  x @ 0.0901  y @ 0.8151  z @ 0.2234  occ O 1  beq 2    ... The SCR format is white space delimited and consists of entries of h, k, l, m, d, 2q, F_o² which is the format outputted by the Create_hklm_d_Th2_Ip_file macro. **[//xo_Is//]...** **[//xo// E  //I// E]...** Defines a phase type that uses x-axis space for generating peak positions, see example XOIS.INP. //xo// corresponds to the peak position and //I// is the intensity parameter before applying any //scale_pks// equations.