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Daniel Bauer
2021-07-17 14:44:09 +02:00
parent c27dbb7ab5
commit c05becea22
4 changed files with 10 additions and 6 deletions
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2
Cargo.lock generated
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@@ -362,7 +362,7 @@ checksum = "cccddf32554fecc6acb585f82a32a72e28b48f8c4c1883ddfeeeaa96f7d8e519"
[[package]]
name = "wham"
version = "1.0.0"
version = "1.1.0"
dependencies = [
"assert_approx_eq",
"clap",

2
Cargo.toml
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@@ -1,6 +1,6 @@
[package]
name = "wham"
version = "1.0.0"
version = "1.1.0"
authors = ["Daniel Bauer <bauer@cbs.tu-darmstadt.de>"]
description = "An implementation of the weighted histogram analysis method"
license = "GPL-3.0"

8
README.md
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@@ -34,8 +34,8 @@ wham has a convenient command line interface. You can see all options with
```wham -h```:
```
wham 1.0.0
D. Bauer <bauer@bio.tu-darmstadt.de>
wham 1.1.0
D. Bauer <bauer@cbs.tu-darmstadt.de>
wham is a fast implementation of the weighted histogram analysis method (WHAM) written in Rust. It currently supports
potential of mean force (PMF) calculations in multiple dimensions at constant temperature.
@@ -72,6 +72,10 @@ OPTIONS:
--bt <bootstrap> Number of bayesian bootstrapping runs for error analysis by assigning random
weights (defaults to 0).
--seed <bootstrap_seed> Random seed for bootstrapping runs.
--convdt <convdt> Performs WHAM for slices with the given delta in time and returns an output file
for each slice. THis is useful to check the result for convergence. Example: with
--convdt 100 and a timeseries ranging from 0-300, free energy surfaces for slices
0-100, 0-200 and 0-300 will be given returned.
--end <end> Skip rows in timeseries with an index larger than this value (defaults to 1e+20)
-i, --iterations <ITERATIONS> Stop WHAM after this many iterations without convergence (defaults to 100,000).
--max <HIST_MAX> Histogram maxima (comma separated). Also accepts "pi".

2
src/cli.yml
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@@ -1,5 +1,5 @@
name: wham
version: "1.0.0"
version: "1.1.0"
author: D. Bauer <bauer@cbs.tu-darmstadt.de>
about: |
wham is a fast implementation of the weighted histogram analysis method (WHAM) written in Rust. It currently supports potential of mean force (PMF) calculations in multiple dimensions at constant temperature.