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TensorView for MATLAB: Visualizing tensors with Euler angle decoding.

Leo Svenningsson1, Leonard J Mueller2

  • 1Division of Physical Chemistry, Lund University, Lund, Sweden.

Solid State Nuclear Magnetic Resonance
|January 7, 2023
PubMed
Summary
This summary is machine-generated.

TensorView for MATLAB visualizes molecular tensors using 3D models and supports various Euler angle conversions. This tool aids in understanding tensor orientations and their relations within molecular structures.

Keywords:
Euler angle conversionsMolecular visualizationRelative orientationRotationtensor

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Data visualization

Background:

  • Second-rank Cartesian tensors are crucial in various scientific fields.
  • Visualizing these tensors within 3D molecular models aids understanding.
  • Existing tools may have limitations in flexibility and accessibility.

Purpose of the Study:

  • To introduce TensorView for MATLAB, a GUI-based tool for visualizing second-rank Cartesian tensors.
  • To provide versatile options for tensor display and Euler angle conversion.
  • To facilitate the analysis of tensor orientations and their relationships in molecular systems.

Main Methods:

  • Development of a graphical user interface (GUI) for intuitive operation.
  • Implementation of ellipsoid and ovaloid tensor display formats.
  • Support for multiple Euler angle conventions (active, passive, ZXZ, ZYZ) with visual feedback.
  • Inclusion of functionality to display all orientation-equivalent Euler angle solutions for single and pairs of tensors.

Main Results:

  • TensorView for MATLAB enables visualization of tensors as surfaces on 3D molecular models.
  • The software efficiently converts Euler angles across common rotation schemes.
  • It accurately displays all orientation-equivalent solutions for tensor placement and relative orientations.
  • The tool is accessible without a MATLAB license and available via GitHub and NMRbox.

Conclusions:

  • TensorView for MATLAB enhances the visualization and analysis of tensor properties in molecular modeling.
  • Its flexible features and accessibility make it a valuable resource for researchers.
  • The software complements existing computational chemistry tools, expanding capabilities in tensor analysis.