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This set of files and directories contains the code used to analyze the Static structure factor, Radial distribution function and X-ray powder diffraction information
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code
examples
README.md
analysis.sh

README.md

What is this?

This set of files and directories contains the code used to analyze structure information for atom trajectory. This code was written by Tongtong Shen (shen276@purdue.edu) at Purdue University, contributed by Saaketh Desai under the guidance of Prof. Alejandro Strachan. Contributions from Dr. Chunyu Li are greatly acknowledged.

What are the contents of this distribution?

README ---- A brief overview of the distribution
code ---- Directory containing the source code
examples ---- Directory containing test examples
analysis.sh ---- Executive file

Using this code

This code executes by reading keywords from a input script (text file). Most keywords have default settings, which means you only need to use the keywords if you wish to change the default. For each example provided, copy the file to any location of your choice and cp the code directory and analysis.sh file.

Syntax:

./analysis.sh inputfile

inputfile = name of input script (text file) to read in
    (please refer to gen.in in examples directory for format)

zero or more keyword/arg pairs may be appended
keyword = element or sfac or rdf or xrd or atom_style or parallel
  element arg = keyword to specify element information     Syntax: element N type1 type2 ... typeN
      N = # of element types
      type1 type2 … typeN = chemical symbol of each atom type   sfac arg = Static structure factor information to output
  rdf arg = Radial distribution function information to output
  xrd arg = X-ray powder diffraction information to output
  atom_style arg = LAMMPS data file atom style
    keyword = full or charge or molecular
      (See https://lammps.sandia.gov/doc/atom_style.html for more details)
  parallel arg = Running LAMMPS in parallel mode
    zero or more keyword/arg pairs may be appended
    keyword = np
      np value = # of processors request to run in parallel mode
          (This workflow will calculate recommenmded processors based on size of the polymers if this keyword is not used)

Contacts

If you have questions regarding this distribution or its use, please send an email to Tongtong Shen (shen276@purdue.edu).

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