Skip to content

Commit

Permalink
Merge branch 'docs'
Browse files Browse the repository at this point in the history
  • Loading branch information
gideonsimpson committed Mar 16, 2024
2 parents 86de49c + 12b793a commit c292609
Show file tree
Hide file tree
Showing 8 changed files with 238 additions and 15 deletions.
1 change: 1 addition & 0 deletions docs/Project.toml
Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
[deps]
BasicMD = "f448d96e-cc9b-4179-976a-6795f3ef2db6"
Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
DocumenterCitations = "daee34ce-89f3-4625-b898-19384cb65244"
ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
HypothesisTests = "09f84164-cd44-5f33-b23f-e6b0d136a0d5"
Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
Expand Down
13 changes: 12 additions & 1 deletion docs/make.jl
Original file line number Diff line number Diff line change
Expand Up @@ -9,9 +9,18 @@ if abspath(PROGRAM_FILE) == @__FILE__
end
using WeightedEnsemble
using Documenter
using DocumenterCitations

bib = CitationBibliography(joinpath(@__DIR__, "src", "refs.bib"); style=:numeric)

makedocs(checkdocs=:none,
sitename = "WeightedEnsemble.jl",
modules = [WeightedEnsemble],
format=Documenter.HTML(
# ...
assets=String["assets/citations.css"],
),
plugins=[bib],
pages=[
"Home" => "index.md",
"Structures" => "struct1.md",
Expand All @@ -21,7 +30,9 @@ makedocs(checkdocs=:none,
"Coarse Modeling" => "coarse1.md",
"Utility Functions" => "util1.md",
"Weighted Ensemble Methods" => "we1.md",
"Examples"=>["examples/equil1.md"]
"Examples"=>["examples/equil1.md"],
"References"=>"refs1.md",
"API"=>"api.md"
])
deploydocs(;
repo="github.com/gideonsimpson/WeightedEnsemble.jl",
Expand Down
4 changes: 4 additions & 0 deletions docs/src/api.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
# Index

```@index
```
28 changes: 28 additions & 0 deletions docs/src/assets/citations.css
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
.citation dl {
display: grid;
grid-template-columns: max-content auto;
}

.citation dt {
grid-column-start: 1;
}

.citation dd {
grid-column-start: 2;
margin-bottom: 0.75em;
}

.citation ul {
padding: 0 0 2.25em 0;
margin: 0;
list-style: none !important;
}

.citation ul li {
text-indent: -2.25em;
margin: 0.33em 0.5em 0.5em 2.25em;
}

.citation ol li {
padding-left: 0.75em;
}
16 changes: 3 additions & 13 deletions docs/src/index.md
Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,9 @@ stored in an [`Ensemble`](@ref) data structure. The ensemble is evolved,
successively, in two steps, _selection_ and _mutation_. As the partilces and
weights evolve in time, we add a ``t`` subscript to indicate that these quantities change, ``\{(\omega_t^{i},\xi_t^{i}\}``.

This implementation has been used in [aristoff_weighted_2023, webber_splitting_2020](@cite). It is heavily influenced by the algoirthmic
description found in [aristoff_optimizing_2020](@cite).

### Selection
During the selection step, particles are resampled from the empirical
distribution in such a way so as to maintain unbiasedness _and_ reduce variance
Expand Down Expand Up @@ -149,16 +152,3 @@ parallelize the selection step.
## Acknowledgements
This work was supported in part by the US National Science Foundation Grants DMS-1818716 and DMS-2111278.

## References
1. Aristoff, D., Copperman, J., Simpson, G., Webber, R. J. & Zuckerman, D. M. Weighted ensemble: Recent mathematical developments. J. Chem. Phys. 158, 014108 (2023).
2. Russo, J. D. et al. WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications. J. Chem. Theory Comput. 18, 638–649 (2022).
3. Aristoff, D. An ergodic theorem for the weighted ensemble method. arXiv:1906.00856 (2021).
4. Webber, R. J., Aristoff, D., & Simpson, G. A splitting method to reduce MCMC variance. arXiv:2011.13899 (2020)
5. Aristoff, D. & Zuckerman, D. M. Optimizing Weighted Ensemble Sampling of Steady States. Multiscale Model. Simul. 18, 646–673 (2020).
6. Huber, G. A. & Kim, S. Weighted-ensemble Brownian dynamics simulations for protein association reactions. Biophysical Journal 70, 97–110 (1996).
7. Douc, R. & Cappe, O. Comparison of resampling schemes for particle filtering. in ISPA 2005. Proceedings of the 4th International Symposium on Image and Signal Processing and Analysis, 2005. 64–69 (IEEE, Zagreb, Croatia, 2005). doi:10.1109/ISPA.2005.195385.

## Index
```@index
```

185 changes: 185 additions & 0 deletions docs/src/refs.bib

Large diffs are not rendered by default.

4 changes: 4 additions & 0 deletions docs/src/refs1.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
# References
```@bibliography
*
```
2 changes: 1 addition & 1 deletion docs/src/selection/resampling1.md
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
As it is neccessary to perform resampling, both for determining how many
offspring each bin should have, and, having determined that, resampling the
particles within each bin, we have provided several choices here. These
methods, and their properties, can be found in Douc et al. (2005). The provided
methods, and their properties, can be found in [douc_comparison_2005](@cite). The provided
`selection!` functions default to using [`WeightedEnsemble.systematic`](@ref)
across bins and [`WeightedEnsemble.multinomial`](@ref) within bins.

Expand Down

0 comments on commit c292609

Please sign in to comment.