Define an experiment¶

This example shows how to define experimental parameters and load measured data in EasyDiffraction.

Import EasyDiffraction¶

In [2]:

import easydiffraction as ed

import easydiffraction as ed

Define an experiment¶

pd-neut-cwl¶

Load from CIF¶

Download the data file from the EasyDiffraction repository on GitHub

In [3]:

ed.download_from_repository('d1a.cif', destination='data')

ed.download_from_repository('d1a.cif', destination='data')

Show content of the downloaded file (first 45 lines)

In [4]:

with open('data/d1a.cif') as f:
    print(''.join(f.readlines()[:45]))

with open('data/d1a.cif') as f: print(''.join(f.readlines()[:45]))

data_d1a

_diffrn_radiation.probe neutron
_diffrn_radiation_wavelength.wavelength 1.91

_pd_calib.2theta_offset -0.1406(1)

_pd_instr.resolution_u 0.139
_pd_instr.resolution_v -0.4124
_pd_instr.resolution_w 0.386
_pd_instr.resolution_x 0
_pd_instr.resolution_y 0.0878

_pd_instr.reflex_asymmetry_p1 0
_pd_instr.reflex_asymmetry_p2 0
_pd_instr.reflex_asymmetry_p3 0
_pd_instr.reflex_asymmetry_p4 0

loop_
_pd_phase_block.id
_pd_phase_block.scale
pbso4 1.4597(21)

loop_
_pd_background.line_segment_X
_pd_background.line_segment_intensity
_pd_background.X_coordinate
11 206.1624 2theta
15 194.75 2theta
20 194.505 2theta
30 188.4375 2theta
50 207.7633 2theta
70 201.7002 2theta
120 244.4525 2theta
153 226.0595 2theta

loop_
_pd_meas.2theta_scan
_pd_meas.intensity_total
_pd_meas.intensity_total_su
10 220 14.8324
10.05 214 14.6287
10.1 219 14.7986
10.15 224 14.9666
10.2 198 14.0712

Load the data from the file and show the chart

In [5]:

job = ed.Job(type='pd-neut-cwl')
job.add_experiment_from_file('data/d1a.cif')
job.show_experiment_chart()

job = ed.Job(type='pd-neut-cwl') job.add_experiment_from_file('data/d1a.cif') job.show_experiment_chart()