User Tools

Site Tools




This tools generates a list of peaks based on a cif file.

Arguments that are required are

  • the cif file
  • the wavelength
  • the minimum and maximum 2theta values

The code will list the following information

  • h, k, l
  • intensity for single-crystal diffraction
  • ds = 1/d (in anstroms)
  • 2theta (in degrees)


  • You can set an output file name so the output is saved into a file rather than onscreen
  • You can normalize intensities to a maximum of 100, they are raw by default
  • You can filter peaks based with an intensity below threshold. Default is -1.0 (no filter).


usage: timelessPeaksFromCIF [options] input.cif

Calculate a list of peaks and intensities for single-crystal diffraction based on a CIF file

        timelessPeaksFromCIF -m 4 -M 15 -w 0.3738 -n True -c 5.0 mycif.cif

This is part of the TIMEleSS project

positional arguments:
  ciffile               Path and name for CIF file

optional arguments:
  -h, --help            show this help message and exit
  -m TTHETA_MIN, --ttheta_min TTHETA_MIN
                        Minimum 2 theta (degrees)
  -M TTHETA_MAX, --ttheta_max TTHETA_MAX
                        Maximum 2 theta (degrees)
  -w WAVELENGTH, --wavelength WAVELENGTH
                        Wavelength (anstroms)
  -c MINI, --minI MINI  Filter peaks below a cut-off intensity. Default is -1.0 (no filter)
  -n NORMI, --normI NORMI
                        If set to True, intensities are normalized to a maximum of 100. Default is False (no filter)
  -o OUTPUT, --output OUTPUT
                        If set, saves result to file name. Otherwise, prints results out to screen. Default is None (no filter)
processing/list-peaks-from-cif.txt · Last modified: 2023/03/14 10:29 by smerkel