xrdpattern 0.9.9

Python library for XrdPatterns including file import, file export and postprocessing functionalities

About

Python library for handling XrdPatterns including support for importing from data files, exporting as json file, visualization and postprocessing. The data file import functionalities are largely built on the C++ library xylib so beyond a standard python install this library also requires:

• A C++ compiler and standard library
• A C++ to python bridge (Swig)

Installation

System level requirements

For Ubuntu 22.04:

sudo apt install build-essential	# GNU C++ compiler
sudo apt install libboost-all-dev       # C++ libraries provided by Boost
sudo apt install swig 			# python -> C++ bridge

For Windows >10 you may try the following in PowerShell (requires Chocolatey):

choco install mingw  # C++ compiler and std library
choco install swig   # python -> C++ bridge

Python library

Once the system level requirements are installed, the library can be installed using pip:

pip install xrdpattern

Supported formats

Loading Diffractogram patterns from the following data formats is supported:

• Plain Text Files

  • Comma seperated values (.csv)
  • Two column data (.xy)
  • Crystallographic Information File for Powder Diffraction (.cif)
  • Custom XrdPattern json format (.json)
  • Plain text tab seperated values (.txt) (! In progress)
  • PANalytical XRDML (.xrdml)
  • Freiberg Instruments XSYG (.xysg)

• Binaries:

  • Siemens/Bruker RAW ver. 1/2/3/4 (.raw)
  • Stoe RAW (.raw) (! In progress)
  • Siemens/Bruker UXD (.uxd)
  • Philips UDF (.udf)
  • Philips RD ver. 3/5 (.rd)
  • Rigaku DAT (.dat)
  • RIET7 DAT (.dat)
  • Sietronics Sieray CPI (.cpi)
  • XFIT/Koalariet XDD (.xdd)
  • DBWS/DMPLOT data file (.dbw, .rit, .neu)
  • Canberra CNF (.cnf)
  • Canberra AccuSpec MCA (.mca)
  • χPLOT CHI (.chi)
  • Bruker SPC (.spc)

When using Xrdpattern.load(fpath=xrdfile.suffix), the format will be automatically determined from the suffix unless there are are several formats with this format as with .raw and .dat. In this case the format will need to be manually specified.