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24 changes: 8 additions & 16 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -10,13 +10,11 @@ A simple X11 molecular viewer.
- [Priroda](http://rad.chem.msu.ru/~laikov) input and output files
- [`.xyz`](https://en.wikipedia.org/wiki/XYZ_file_format) files
- [extended `.xyz`](https://github.com/libAtoms/extxyz) files (currently the extra columns are ignored)
- various quantum-chemical outputs with [`cclib`](https://github.com/cclib/cclib), see the Python wrapper [page](python/README.md).

- various quantum-chemical outputs with [cclib](https://github.com/cclib/cclib), see the Python wrapper [page](python/README.md).

## Python package (wrapper / API) available

See python package page
[here.](python/README.md)
See python package page [here](python/README.md).

Provides wrapper scripts with a simple installation and
allows to open unsupported file formats with `cclib`.
Expand All @@ -43,7 +41,7 @@ See build [instructions](BUILD.md).
```
./v file [file2 ... fileN] [options]
```
A filename `-` stands for the standard input (xyz files only).
A filename '-' stands for the standard input (xyz files only).

Show the reference:
```
Expand Down Expand Up @@ -75,16 +73,15 @@ Show the reference:
| `cell:0` | disable PBC from the extended xyz file header |
| `cell:b%%lf[,%%lf,%%lf[,%%lf,%%lf,%%lf,%%lf,%%lf,%%lf]]` | cubic / orthogonal / non-orhogonal cell parameters in a.u. |
| `cell:%%lf[,%%lf,%%lf[,%%lf,%%lf,%%lf,%%lf,%%lf,%%lf]]` | cubic / orthogonal / non-orhogonal cell parameters in Å |
| `shell:b%%lf[,%%lf] | sphere(s) radii in a.u. |
| `shell:%%lf[,%%lf] | sphere(s) radii in Å |
| `shell:b%%lf[,%%lf]` | sphere(s) radii in a.u. |
| `shell:%%lf[,%%lf]` | sphere(s) radii in Å |
| `center:%d` | origin is geometric center (`1`, default) / center of mass (`2`) / as is (`0`) |
| `inertia:%d` | if rotate molecules wrt axis of inertia (`1`) or not (`0`, default) |
| `gui:%d` | gui (default `1`) / headless (`0`) mode |
| `com:%s` | command sequence for `gui:0` |
| `exitcom:%s` | command sequence to run on exit (same as for `gui:0`) |
| `startcom:%s` | command sequence to run on startup |


</details>

### Keyboard
Expand Down Expand Up @@ -152,6 +149,9 @@ D*h
```

#### GUI mode
> [!WARNING]
> Currently this option is unstable. Please let me know if you encounter any problems.
>
In the GUI mode, the symbols from the CLI option `exitcom:` are executed immediately before closing.
For example,
```
Expand All @@ -171,10 +171,8 @@ moves the molecule to the left, and
opens the file, computes the point group, save a picture to `mol/mol0001.xyz_1.xpm` and closes the window.
For other examples, see [fig/regenerate.bash](fig/regenerate.bash) for the commands used to generate the figures on this page.


<details><summary><strong>Click to see currently available commands</strong></summary>


| CLI regime symbol | GUI keyboard command | | GUI (`exitcom:`/`startcom:`) | headless (`com`) |
| ------------------ | --------------------- | ----------------- | ---------------------------- | ---------------- |
| `w`/`a`/`s`/`d` | `w`/`a`/`s`/`d` | move | + | + (PBC) |
Expand All @@ -189,16 +187,11 @@ For other examples, see [fig/regenerate.bash](fig/regenerate.bash) for the comma
| `.` | `.` | point group | + | + |
| `x`,`z`,`p`,`u` | `x`,`z`,`p`,`u` | printing | + | + |


</details>


> [!NOTE]
> The size depends on my screen and window layout, you might need to adjust the number of move/zoom in commands or the window size.

> [!WARNING]
> Currently this option is unstable. Please let me know if you encounter any problems.

### Boundary conditions
Two types of boundary conditions are recognized:
* PBC (3D)
Expand Down Expand Up @@ -246,7 +239,6 @@ Spherical confinement can be specified from the command-line by the following:

</details>


## Examples
* `mol/C3H6~mCPBA_01x11.qm.out` — geometries + vibrations
```
Expand Down