An implementation of Molecular Surface 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. 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.

• Rust toolchain (recommended installation via rustup.rs).

The Minimum Supported Rust Version (MSRV) is defined in rust-toolchain.toml. Should match the MSRV required by wgpu.

cargo run

• no-vsync: uncaps the FPS, useful for performance testing:

  cargo run --features no-vsync

For optimal performance, also include the --release flag.

To build the application for the web, we use Trunk, a tool for building WebAssembly (WASM) applications in Rust.

First install Trunk (if you haven't already):

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:

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:

trunk serve --release --public-url "/"

which installs Trunk and runs it with necessary configuration. This should build our WASM code and start a web server that hosts the application at localhost:8080.

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, 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).

On linux, you might need to install some additional supporting libraries to build and run. On Ubuntu 22.04, the following packages are required:

sudo apt install libgtk-3-dev libglib2.0-dev libssl-dev