[feature suggestion] Input file support for "Vectors"/ API for VESTA

[Zefeng Cai]

Fascinating application. A few feature suggestions

1) It's a grand feature to allow users to attach vectors to sites, but manually editing every vector is kinda painful. Is it possible to allow importing files of some formats to set the coordinates of vectors automatically? Plain text with three numbers in each row would be fine actually. And maybe an option to assign each vector to an atom by its index. (useful in magnetic moment situation)

2) I know it's tons of work but I wonder is it possible to expose some API for controling VESTA someday in the future? A lot of research groups I know wanna embed VESTA into their automatic workflows for viewing structures and generating high-resolution images. Imperative API would help a lot. As for language choices, I mean Python would be perfect, C++ which the framework based on is also appreciable. 

Thanks again for your major contribution to the community.

[Koichi Momma]

Hi,

> 1) It's a grand feature to allow users to attach vectors to sites, but manually editing every vector is kinda painful. Is it possible to allow importing files of some formats to set the coordinates of vectors automatically? Plain text with three numbers in each row would be fine actually. And maybe an option to assign each vector to an atom by its index. (useful in magnetic moment situation)

VESTA can read magnetic CIF files. You can export the data to ordinary cif files and manually add information of magnetic moments (vectors). Information of vectors are given as follows.

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Mn1 3.0(3) 0.00000 0.0 mx,0,mz  3.0(3)

You can find some examples of magnetic cif files at
http://webbdcrista1.ehu.es/magndata/
and specification of magnetic cif at
https://www.iucr.org/resources/cif/dictionaries/cif_mag

> 2) I know it's tons of work but I wonder is it possible to expose some API for controling VESTA someday in the future? A lot of research groups I know wanna embed VESTA into their automatic workflows for viewing structures and generating high-resolution images. Imperative API would help a lot. As for language choices, I mean Python would be perfect, C++ which the framework based on is also appreciable.

I am currently working on command line interface. A few commands can already be used.
Though users manual is not updated yet, pp.22-25 of the following slides give you some hint about how to use it.
https://www.rs.tus.ac.jp/hypermaterials/activity/documents/Hyper_Material20.05.28_Momma.pdf

Best regards,
Koichi

--
Koichi Momma
National Museum of Nature and Science
4-1-1 Amakubo, Tsukuba, Ibaraki 305-0005, Japan
TEL: +81-29-853-8163
FAX: +81-29-853-8998
k-m...@kahaku.go.jp
vest...@gmail.com

[Goodluck Liu]

Very good suggestiongs! I also need this feature.

 For a complex magnetic structure, it's very cumbersome to add the vectors manually. In fact, to modify cif file is also not very easy. Sometimes we need to keep the input basis vectors which can be different from those used in cif file, and hence coordinates convertions have  to be done to the magnetic moments which may introduce errors in the convertion process. In a word, direct support for input vectors list is highly expected. I expect two aspects:

(1). There is an "import" button in gui for importing vectors from a file.

(2). An command line support to specify a file containing the list of vectors.