xrd-xy-parser 0.0.4

parse xy format file of X-ray diffraction

xrd-xy-parser

xrd-xy-parser is parser of xy file from X-ray diffraction.
Python ver >= 3.10

installation

pip install xrd-xy-parser

or

pip3 install xrd-xy-parser

how to use

from xrd_xy_parser import xy

if __name__ == "__main__":

    try:
        header, body, footer = xy.readstr("examples/example.xy")
        print("header:{}\n" "body:{}\n" "footer:{}\n".format(header, body, footer))
        '''
        header:
        <301.15K> 
        Wavelength = 1.54059 

        body:
        array([[30.  ,  1.  ],
        [30.01,  1.  ],
        [30.02,  3.  ],
        ...,
        [49.97,  3.  ],
        [49.98,  1.  ],
        [49.99,  0.  ]])

        footer:
        ""
        '''
    except xy.ParseError as e:
        print(e)

getting 2θ,Intensity column

    # 2θ column
    print(body[:,0]) # array([30.  , 30.01, 30.02, ..., 49.97, 49.98, 49.99])

    # Intensity column
    print(body[:,1]) # array([1., 1., 3., ..., 3., 1., 0.])

or read2xy

    try:
        xy = read2xy("examples/example.xy")
        print(xy)
        # x:array([30.  , 30.01, 30.02, ..., 49.97, 49.98,])
        # y:array([1., 1., 3., ..., 3., 1., 0.])
    except xy.ParseError as e:
        print(e)
    

function

xy.read(str)

xy.read(Pathlib.Path)

xy.read(TextIOBase)

read xy data from str ,Path or TextIOBase,return tuple (header, body, footer).

xy.read2xy(str)

xy.read2xy(Pathlib.Path)

xy.read2xy(TextIOBase)

read xy data from str ,Path or TextIOBase,return xrdXY object.

class

xrdXY

attribute

• x: np.ndarray
• y: np.ndarray

xy file structure

xy file is not explicitly specified.
xy file consists from header,body,footer parts.
header includes some infomation, body is float list. footer is empty or consists from \s ,\t ,\r\n,\n.

<301.15K> \\header
Wavelength = 1.54059 \\header
26.78	11598.00 \\body
26.8	10786.00
26.82	5768.00
26.84	1149.00
26.86	255.00
26.88	74.00
26.9	52.00
26.92	30.00
26.94	19.00 \\body
\\ footer