Welcome to tds2el’s documentation!

Tds2el is an open source package for quantitative and model-free analysis of thermal diffuse x-ray scattering from single crystals. The program allows to extract the full elasticity tensor from the measured scattering intensity distribution as described in Ref [1]. The main functionalities are:

• Fit of elastic constants for arbitrary crystal symmetry with interactive selection of scattering intensities
• Simulation of scattering intensities for given elastic tensor
• 3D reconstruction of scattering intensities and visualisation compatible with Chimera and PyMca
• Peak hunting on large data sets
• Refinement and visualisation of scattering geometry and lattice parameters compatible with CrysAlis and PyMOL

For the measurement strategy and formalism please refer to Ref [1] and references therein.

Alessandro Mirone and Bjorn Wehinger Grenoble and Geneva 2017

Reference :

• [1] PDF Bjorn Wehinger, Alessandro Mirone, Michael Krisch, and Alexei Bosak, Full Elasticity Tensor from Thermal Diffuse Scattering, Phys. Rev. Lett. 118, 035502 (2017).
• https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.118.035502

Contents:

• Installation
• Code Invocation
  • How can I call the scripts?
• tds2el_extract_maxima: Extracting positions and screening of the spots
• tds2el_analyse_maxima: prealignment and refinement of geometry
• Creating Normalisation Factors
• tds2el: visualisations and fits
  • running the code
  • parallel or not parallel
  • Working in the neighboroods of Bragg peaks
    • preparation of the input file for harvesting
    • Recentering
  • Simulating the Thermal Diffused Scattering from Elastic Constants
    • preparation of the input file
  • DOING THE FIT
    • preparation of the input file
    • Fine retuning of angles r1 r2 r3 and cell parameters a,b,c
• Getting Calcite constants out of TDS, a worked out example
• Getting MgO constants out of TDS, a worked out example
  • Aligning the 90K dataset
  • Aligning the 120K dataset
  • Getting elastic constants by 2-temperatures subtraction
• Collecting at T2 with T1 positions
  • Cloning by a mere geometrical alignement
  • Cloning by considering on-Bragg centering
• TDS2EL2

Indices and tables

• Index
• Module Index
• Search Page

Licence

TDS2EL is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

TDS2EL is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with TDS2EL; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307, USA.

TDS2EL follows the dual licensing model of Trolltech’s Qt and Riverbank’s PyQt and cannot be used as a free plugin for a non-free program.

Please contact the ESRF industrial unit (industry@esrf.fr) if this license is a problem for you.