https://github.com/hadamove/poms
Molecular surface generation and rendering in wgpu.
https://github.com/hadamove/poms
egui molecular-surface molecular-visualization rust wgpu winit
Last synced: about 1 month ago
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Molecular surface generation and rendering in wgpu.
- Host: GitHub
- URL: https://github.com/hadamove/poms
- Owner: hadamove
- License: mit
- Created: 2023-03-04T22:29:00.000Z (about 2 years ago)
- Default Branch: main
- Last Pushed: 2024-09-18T12:28:24.000Z (8 months ago)
- Last Synced: 2024-09-19T09:58:29.044Z (8 months ago)
- Topics: egui, molecular-surface, molecular-visualization, rust, wgpu, winit
- Language: Rust
- Homepage: https://hadamove.github.io/poms/
- Size: 20.6 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE.md
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README
# POMS - Portable Molecular Surface
An implementation of [Molecular Surface](https://en.wikipedia.org/wiki/Accessible_surface_area) generation and rendering, following the approach by Hermosilla et al. \[1]. It is designed to be highly portable across platforms through the use of [`wgpu`](https://github.com/gfx-rs/wgpu). In addition to molecular surface visualization, the application also offers a simpler space-filling model for molecules and basic post-processing.
\[1\] *Hermosilla, Pedro, et al. "Interactive GPU-based generation of solvent-excluded surfaces." The Visual Computer 33.6 (2017): 869-881.*
## Screenshots
## Requirements
- Rust toolchain (recommended installation via [rustup.rs](https://rustup.rs/#)).
> The Minimum Supported Rust Version (MSRV) is defined in `rust-toolchain.toml`. Should match the MSRV required by `wgpu`.
## 🛠️️ Building (MacOS, Windows)
```bash
cargo run
```
### Features
- `no-vsync`: uncaps the FPS, useful for performance testing:
```bash
cargo run --features no-vsync
```
> For optimal performance, also include the `--release` flag.
## ️🌐 Building for the Web
To build the application for the web, we use [`Trunk`](https://trunkrs.dev), a tool for building WebAssembly (WASM) applications in Rust.
First install `Trunk` (if you haven't already):
```bash
cargo install --version ^0.16 trunk
```
> This might take a few minutes as it is built from source.
After that, to build the application for the web, run:
```bash
trunk build --release
```
This will generate a `dist` directory with the necessary files to host the application on a web server.
Alternatively, to build and run the application on a local web server, run:
```bash
trunk serve --release --public-url "/"
```
which installs [`Trunk`](https://trunkrs.dev) and runs it with necessary configuration. This should build our WASM code and start a web server that hosts the application at `localhost:8080`.
#### What happens behind the scenes?
`Trunk` takes care of several things, which would have to be done manually otherwise:
- Builds our Rust code to WASM bytecode using `wasm32-unknown-unknown` platform target, generating a `.wasm` file.
- Optimizes the WASM code using `wasm-opt`.
- Generates necessarry glue between WASM and JavaScript using [wasm-bindgen](https://rustwasm.github.io/docs/wasm-bindgen/), generating a `.js` file.
- Compiles an `index.html` file that loads the WASM code and JavaScript glue.
- Places all generated files in `dist` directory (you may use `--dist` argument to change the output directory).
- Starts a simple dev web server that hosts the application from this directory (in case of `trunk serve`).
## 🐧 Building on Linux
On linux, you might need to install some additional supporting libraries to build and run. On `Ubuntu 22.04`, the following packages are required:
```bash
sudo apt install libgtk-3-dev libglib2.0-dev libssl-dev
```