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wsy94 edited this page Apr 13, 2023 · 4 revisions

Welcome to the SharPy wiki!

Update 2023/04/07

  • The document was generated by ChatGPT. Please note that the content may not be completely accurate or relevant to your needs.
  • SharPy is a Python script that performs a deconvolution of the Particle Pair Distribution Function (PDDF) in small-angle scattering experiments. It allows users to easily specify input files and tune the parameters.

SharPy Documents

SharPy is a Python script that performs a deconvolution of the Particle Pair Distribution Function (PDDF) in small-angle scattering experiments. In brief, SharPy uses a single-particle PDDF as an initial guess and then optimizes the PDDF by minimizing the difference between the measured PDDF and the synthetic PDDF.

Usage

To use SharPy, a user needs to specify an input file and some parameters.

Input File

The input file should be in a binary format and contain a PDDF that was measured by a small-angle scattering experiment. Currently, SharPy supports two file formats: out and pickle. In the out format, the file should have two columns separated by a space or a tab, where the first column is the distance and the second column is the PDDF. In the pickle format, the file should be a binary file that contains a single numpy array containing the PDDF.

Parameters

The following parameters can be tuned in SharPy:

  • method: The optimization method used to minimize the difference between the measured PDDF and the synthetic PDDF. The default method is BFGS.
  • mode: The speed of the optimization process. There are three options: fast, medium, and slow. The default mode is slow.
  • fend: The file format of the input file. The two options are out and pickle. The default is out.
  • s: The standard deviation of the size distribution. The default is 0.25.
  • m: The mean of the size distribution. The default is 50.
  • dist: The type of the size distribution. The two options are lognorm and normal. The default is lognorm.
  • R_size: The number of data points used for the single-particle PDDF. The default is 51.
  • save: Whether to save the optimized PDDF and optimization results. The default is True.
  • output_fname: The name of the output file. If not specified, a default name is generated.

Example

Here is an example of how to use SharPy:

# read the input file
input_fname = 'example.out'

# set the size distribution parameters
s = 0.15
m = 50
dist = 'lognorm'

# set the number of data points used for the single-particle PDDF
R_size = 51

# run the optimization
res = SharPy.optimize(pdf_sync, s, m, dist, R_size)

# save the optimized PDDF and optimization results
output_fname = 'example_optimized'
SharPy.save(res, output_fname)

In this example, SharPy reads the PDDF from the example.out file, sets the size distribution parameters and the number of data points used for the single-particle PDDF, and then runs the optimization. The optimization results are saved in the example_optimized file.

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