Skip to content

Tags

Tags give the ability to mark specific points in history as being important

  • 3.0.1

    9a9ea3f4 · revert changes and update readme ·
    Release: 2.0 
    Fix minor bug on files location.

  • 3.0

    22ecb0f9 · update traefik and rename containers · 
    Final version.

  • 2.4.0

    49808560 · add back bonds · 
    Added display of interactions based on values of the spin matrix. 
Thickness of the bond depends on the interaction value: a higher interaction corresponds to a thicker bond.
Atoms that are in the spin matrix are highlighted in green.
To do: 
- decide if a negative interaction should be displayed in a different way (e.g., by changing color of the bond)
- highlight only certain interactions on a MouseClick event (i.e., when clicking on a specific atom, highlight only the interactions of that specific atom)

  • 2.3.1

    9cb5bfb7 · forgot to remove stats variables · 
    Fixed bug: removed unused variables for performance statistics. This was resulting in an exception and the program would not run.

  • 2.3

    44c6748d · Merge branch 'performance-improvements' into 'main' · 
    Performance improvements.
Rendering was called twice.
RequestAnimationFrame was being also called twice, once by controls.update() and once by itself, resulting in an increased refresh rate (around 1000-2000FPS instead of 60FPS)

  • 2.2

    dee4324b · Merge branch 'highlight' into 'main' · 
    Added functionality to highlight interaction, in particular which atoms are responsible for the interaction.
To do: highlight interaction strength between those atoms (based on chemical shift?)

  • 2.1

    bfa6feb3 · Merge branch 'molecule-selection' into 'main' · 
    Code refactoring.
Molecule data is now updated and regenerated when selecting a new molecule.

  • 2.0

    a26f2499 · Merge branch 'import-spin-csv' into 'main' · 
    New functionalities:
- imported list of molecules from GISSMO
- generated 3D PDB files using OpenBabel
- imported list of molecules into frontend: it's now possible to generate any molecule available in GISSMO

Known issues:
- on Windows the repository is breaking git, as the PDB directory contains some duplicates (it works on Linux because Windows is case-insensitive)
- the spin matrix is not loaded from the file yet. Functions are in place , needs some tweaking: the J matrix should be retrieved when selecting the molecule in the list, not before.
- same as above for the frequency f.

  • 1.5

    31a891e4 · Merge branch 'corrections' into 'main' · 
    Changelog:
- removed Ansible playbook (still exists in `ansible` branch, if needed)
- fixed bug with array size
- included testing colab notebook

To do:
- adjust and understand sampling (Nyquist-Shannon sampling)
- import J-coupling matrix from csv

  • 1.4

    e333ba90 · Merge branch 'deploy' into 'main' · 
    Add Ansible playbook. Untested.

  • 1.3

    a4792fb7 · Merge branch 'nmr-spectrum' into 'main' ·
    Release: 1.0.0 
    Added NMR spectrum and renamed files.

  • 1.2

    812c2d16 · clean up and fix path · 
    Added:
- serve webpage from root
- deploy docker container to spin.guarino.se
- clean up of repository

  • 1.1

    6f251042 · serve IP address instead of DNS · 
    New functionalities:
- Visualize plots of spin data
- Add spin interaction backend
- Add docker file
- Add docker compose file for deployment

  • 1.0

    44e38fa0 · adding project to git · 
    Functionalities:
- Load molecule from pdb file
- Display atomic symbols
- Highlight single atoms and bonds
- Show spins for all atoms
- Rotate spins along one axis 
- Simulate spin rotation (coordinates from python code in backend)