Skip to content

Commit

Permalink
move refs
Browse files Browse the repository at this point in the history
  • Loading branch information
MaartenBransen committed Jan 17, 2024
1 parent da27c4d commit 6da2d05
Showing 1 changed file with 8 additions and 7 deletions.
15 changes: 8 additions & 7 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,12 @@
This python package provides a set of functions for extracting pairwise interaction forces from particle trajectories under overdamped (Brownian) or inertial (molecular) dynamics. The codes for this package were developed as part of the work in reference [1], based on the concepts in reference [2].
Detailed descriptions of the theory behind this method and its implementation can be found in reference [1].

### References
[1] Bransen, M. (2024). Measuring interactions between colloidal (nano)particles. PhD thesis, Utrecht University.

[2] Jenkins, I. C., Crocker, J. C., & Sinno, T. (2015). [Interaction potentials from arbitrary multi-particle trajectory data](https://doi.org/10.1039/C5SM01233C). Soft Matter, 11(35), 6948–6956.


## Installation
### PIP
This package can be installed directly from GitHub using pip:
Expand All @@ -23,12 +29,7 @@ To update to the most recent version, use `pip install` with the `--upgrade` fla
pip install --upgrade git+https://github.com/MaartenBransen/trajectories_to_forces
```

## Useage
## Usage
For a complete API reference see [the documentation](https://maartenbransen.github.io/trajectories_to_forces/).
There are two main functions, `run_overdamped` and `run_inertial` for overdamped (brownian) and fully inertial (molecular) dynamics respectively. The main input to either version is a list of pandas.DataFrame objects where each dataframe contains coordinates of all particles in a single timestep, and a list of timestamps corresponding to the dataframes. For interaction forces with cylindrical (anisotropic) symmetry, there is `run_overdamped_cylindrical`, which solves for the full anisotropic force vectors.
Additionally, there are some utility functions for easily saving and loading the analysis results to and from disk: `save_forceprofile` and `load_forceprofile`.

## References
[1] Bransen, M. (2024). Measuring interactions between colloidal (nano)particles. PhD thesis, Utrecht University.

[2] Jenkins, I. C., Crocker, J. C., & Sinno, T. (2015). [Interaction potentials from arbitrary multi-particle trajectory data](https://doi.org/10.1039/C5SM01233C). Soft Matter, 11(35), 6948–6956.
Additionally, there are some utility functions for easily saving and loading the analysis results to and from disk: `save_forceprofile` and `load_forceprofile`.

0 comments on commit 6da2d05

Please sign in to comment.