CFML_Diffraction_Patterns

This module provides types and procedures to work with diffraction patterns.

Dictionaries

diffpat_e_type

A diffraction pattern.

Keys and types:

  • bgr (ndarray, dim=(:), float32): background.

  • filename (str): file name.

  • filepath (str): file path.

  • instr (str): instrument name.

  • kindrad (str): type of radiation.

  • monitor (float): monitor counts.

  • norm_mon (float): monitor normalization.

  • npts (int): number of points.

  • scal (float): scale factor.

  • scatvar (str): scattering variable -2theta, TOF, Q, s, d-spacing-.

  • sigma (ndarray, dim=(:), float32): sigma values.

  • sigvar (bool): if True, sigma represents standard deviation, otherwise, it represents the variance.

  • step (float): step value.

  • title (str): title of the diffraction pattern.

  • tsample (float): sample temperature.

  • tset (float): wished temperature.

  • wave (float): wavelength.

  • x (ndarray, dim=(:), float32): x values.

  • xmax (float): maximum value of the scattering variable.

  • xmin (float): minimum value of the scattering variable.

  • y (ndarray, dim=(:), float32): y values.

  • ycalc (ndarray, dim=(:), float32): calculated intensity.

  • ymax (float): maximum value of the intensity.

  • ymin (float): minimum value of the intensity.

Functions

load_pattern(filename, pat, **kwargs)

Load a diffraction pattern from a file.

Parameters:

  • filename (str) – full path of the file.

  • kwargs – optional arguments.

  • kwargs['mode'] (str) – format specifier: ‘CIF’ | ‘DMC’ |’D1A’ | ‘D1AOLD’ | ‘D1B’ | ‘D2B’ | ‘D2BOLD’ | ‘D20’ | ‘GSAS’ | ‘GSASTOF’ | ‘G41’ | ‘G42’ | ‘HRPT’ | ‘PANALYTICAL’ | ‘NLS’ | ‘SOCABIM’ | ‘TIMEVARIABLE’ | ‘XYSIGMA’ | ‘3T2’.

  • kwargs['sig'] (bool) – if False, sigma of pattern will be the standard deviation. Otherwise, sigma of pattern will be the variance.

  • kwargs['header'] (str) – a header for the diffraction pattern

Returns:

diffraction pattern.

Return type:

dict (diffpat_type)

>>> from pycrysfml import cfml_diffpatt
>>> pat = cfml_diffpatt.load_pattern("pbso4.dat",mode="d1a")
>>> for k in pat:
...   print(f'{k :>16}: {pat[k]}')
...
           title:  PbSO4 D1A(ILL)(Rietveld Refinement Round Robin, R.J. Hill, JApC 25, 589 (1992)
         kindrad:
         scatvar:
            xmin: 10.0
            xmax: 155.4499969482422
            ymin: 176.0
            ymax: 2459.0
            step: 0.0
            npts: 2910
          sigvar: True
            wave: [0. 0. 0. 0. 0.]
               x: [10.   10.05 10.1  ...  0.    0.    0.  ]
               y: [220. 214. 219. ...   0.   0.   0.]
           sigma: [220. 214. 219. ...   0.   0.   0.]
           instr: D1A
        filename:
        filepath:
            scal: 1.0
         monitor: 10000.0
        norm_mon: 0.0
        col_time: 0.0
         tsample: 298.0
            tset: 0.0
           ycalc: [0. 0. 0. ... 0. 0. 0.]
             bgr: [0. 0. 0. ... 0. 0. 0.]