Seeing, for example, the C and H chemical shifts at the same time is invaluable for assigning a CH correlation spectrum.

It's possible that other workflows including CIF labels circumvent this issue, however.

Expanding on issue raised by @AKM2022

Expanding on issue raised by @AKM2022

When I enter a number with a decimal place into the ‘Peak width’ box in the Spectral plot sidebar, the 1D plot seems to break.

Expanding on issue raised by @AKM2022

(this is a duplicate of stur86/crystvis-js#26 as I identified this bug in Magresview 2)

When loading a Magres file with >100 atoms sometimes the ^ms lines can end up formatted like

ms H100          2.0431056083497484E+01         -5.5892879764485039E+00          1.2418129913251554E+00         -4.0897852040395684E+00          2.9708843218858465E+01         -3.8875121992744055E+00         -1.1586267278454099E+00          5.0678781904684089E-01          2.4711193494436703E+01

In this case, when crystvis-js reads the ms file it will find only 8 elements, and so throw an error like:

Error parsing file APX_NMR: Input matrix is not symmetric

MagresView 1 (generated and?) displayed numbered atom labels even for .magres files that did not contain them.

Best practice seems now include CIF crystallographic labels in the .magres files themselves. But for backwards compatibility, it might be nice to have magresview2 generate crystallographic labels as was done for magresview 1

Expanding on issue raised by @AKM2022

Would it be possible to upscale the screenshot taken? At the moment I think it just captures the canvas view, but it might be nice to be able to use these figures for publication in which case a higher quality figure might be preferable.

Thanks,

Ben

If you enable ellipsoids for one of the visualisation modes and then return to the select page it's possible to see the ellipsoids for different sites by clicking around. What might be useful is if you could still select atoms while in these other modes as then you could just jump around the structure visualising the ellipsoids in different regions (as it's a bit cumbersome to either show all the ellipsoids or to have to keep switching back and forth).

Thanks,

Ben

The quadruple coupling is a signed quantity. However, experiments (almost always) measure the magnitude. I'd prefer to colour code based on the magnitude.

At the moment magresview2 can colour code based on Vzz, asymmetry (eta) or Cq. But within the same species (i.e. same nuclear quadrupole moment) Vzz and Cq give the same. I think the old magresView used the modulus of Cq.

If I select one atom and then shift-click&drag, the atoms in the box that gets drawn get highlighted correctly, as if selected. However, if I then click 'Display selected', it only displays my initial selection and it ignores (hides) the newly highlighted ones.

The potential bug might actually be in crystvis-js but the issue occurs in this app so I'm adding raising here for now.

When I switch from the night to day mode the screenshot icon appears to vanish - it doesn't, it is just very hard to see (Safari 15.0)

In the spectral plot you can’t reverse the axis, for example for the carbon spectrum you will see peaks when you put your x-axis from 0-200 range, and nothing is seen when you put the x-axis range from 200-0 range.

Expanding on issue raised by @AKM2022

If I am just viewing a single molecule, or a cluster of atoms, can I remove the unit cell.
Related issue - could we then recenter the molecule.

Hi,
I have tried Magre 2.0, it would be nice if you could resolve or add the following options to Magresview 2.0.

1. No option to load as the asymmetric unit
2. No atom numbers like Magres 1.6.2
3. Not allowing to select two elements at the same time.
4. In the Magnetic shielding txt file, the index starts from 0
5. Would be nice to have a label precision option like Magres 1.6
6. In the spectral plot you can’t reverse the axis, for example for the carbon spectrum you will see peaks when you put your x-axis from 0-200 range, and nothing is seen when you put the x-axis range from 200-0 range.
7. No option to download or save the spectral plot.
8. Would be nice to have an option for Spinsys for SIMPSON.
9. There is no NMR 2D tool- we use this frequently to compare the experimental 2D spectra to GIPAW calculated one.
10. On Firefox (and maybe other browsers) selecting an atom that aligns along axes rotates the view.
11. Dipolar selection operates differently from normal selection in the select and display option. The select and display, dipolar, and calculate Euler angles options are using different selections. Would be nice if all the selection method is the same.
    Thanks

Expanding on issue raised by @AKM2022

I've tried to load this magres file from the ccpnc database into MagresView2 and got the above error. The same file loads fine in MagresView1. Could it be something to do with the way quantum espresso generates magres files?

Currently it is kHz. I think MHz is more useful (with the exception of 2H which has a small Q).

Expanding on issue raised by @AKM2022

When I load a crystal the unit cell is centred on the whole widow width - not the visible width. This would make sense if the side bar could be minimised to reveal the whole width. As it stands the crystal does not always fit in the viewing window (due to this issue).

This can be quite frustrating at times.

Expanding on issue raised by @AKM2022

It is very helpful to reduce down (from the full unit cell) to what corresponds to the number of distinct chemical shifts in the solid-state NMR spectrum (i.e., the asymmetric unit).

An alternative could be to have a tool to take in a full unit cell .magres file and output a new .magres file containing just the asymmetric unit cell.

Expanding on issue raised by @AKM2022

When selecting a molecule in the attached cif file I don't get the complete molecule. It works for other structures I have tried. I'm not sure what the issue is - but I haven't thought about it too hard (renamed to txt, as GitHub doesn't accept .cif files)
magres_mol_error.txt
.

There is no NMR 2D tool- we use this frequently to compare the experimental 2D spectra to GIPAW calculated one.

Expanding on issue raised by @AKM2022