Table of Contents

1. About
   1. Usage
   2. Design Decisions
   3. Specification
      1. Single Frames
      2. Multiple Frames
   4. Why use this over readCon?
2. License

About

Oxidized rust re-implementation of readCon.

Usage

cargo run -- resources/test/sulfolene.con

Design Decisions

The library is designed with the following principles in mind:

• Lazy Parsing: The ConFrameIterator allows for lazy parsing of frames, which can be more memory-efficient when dealing with large trajectory files.

• Interoperability: The FFI layer makes the core parsing logic accessible from other programming languages, increasing the library's utility. Currently, a C header is auto-generated along with a hand-crafted C++ interface, following the hourglass design from Metatensor.

Specification

Currently this implements the con format specification as written out by eON, so some assumptions are made about the input files, not all of which are currently tested / guaranteed to throw (contributions are welcome for additional sanity checks).

Single Frames

• The first 9 lines are the header
• The remaining lines can be inferred from the header

Multiple Frames

Often, as for example when running a Nudged Elastic Band, eON will write out multiple units of con like data into a single file.

• The con like data have no whitespace between them!

That is we expect:

Random Number Seed
Time
15.345600	21.702000	100.000000
90.000000	90.000000	90.000000
0 0
218 0 1
2
2 2
63.546000 1.007930
Cu
Coordinates of Component 1
   0.63940000000000108    0.90450000000000019    6.97529999999999539 1    0
   3.19699999999999873    0.90450000000000019    6.97529999999999539 1    1
H
Coordinates of Component 2
   8.68229999999999968    9.94699999999999740   11.73299999999999343 0  2
   7.94209999999999550    9.94699999999999740   11.73299999999999343 0  3
Random Number Seed
Time
15.345600	21.702000	100.000000
90.000000	90.000000	90.000000
0 0
218 0 1
2
2 2
63.546000 1.007930
Cu
Coordinates of Component 1
   0.63940000000000108    0.90450000000000019    6.97529999999999539 1    0
   3.19699999999999873    0.90450000000000019    6.97529999999999539 1    1
H
Coordinates of Component 2
   8.85495714285713653    9.94699999999999740   11.16538571428571380 0  2
   7.76944285714285154    9.94699999999999740   11.16538571428571380 0  3

Nothing else. No whitespace or lines between the con entries.

Why use this over readCon?

To learn Rust. Maybe speed.

License

MIT.