x
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x [2009/08/27 11:21] – clare | x [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== x ====== | ||
+ | **[// | ||
+ | |||
+ | Calculation step used in the generation of phase peaks and // | ||
+ | |||
+ | For and x-axis with equal steps and // | ||
+ | |||
+ | Peak_Calculation_Step = “Observed data step size” / // | ||
+ | |||
+ | otherwise | ||
+ | |||
+ | Peak_Calculation_Step = // | ||
+ | |||
+ | // | ||
+ | |||
+ | x_calculation_step .01 | ||
+ | |||
+ | x_calculation_step = .02 (1 + Tan(Th)); | ||
+ | |||
+ | x_calculation_step = Yobs_dx_at(Xo); | ||
+ | |||
+ | **[//xdd// $file %%[{%% $data }] [//range// #] [// | ||
+ | |||
+ | Defines the start of //xdd// dependent keywords and the file containing the observed data. | ||
+ | |||
+ | {$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 ... | ||
+ | |||
+ | } | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Used for writing //xdd// dependent details to file. The // | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | // | ||
+ | |||
+ | // | ||
+ | |||
+ | // | ||
+ | |||
+ | // | ||
+ | |||
+ | // | ||
+ | |||
+ | // | ||
+ | |||
+ | %%|%%F< | ||
+ | |||
+ | // | ||
+ | |||
+ | 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< | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[//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 // |
x.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1