Skip to content

Commit

Permalink
Update readme.md
Browse files Browse the repository at this point in the history
  • Loading branch information
stefsmeets committed Apr 17, 2020
1 parent fc1738c commit 25752f9
Showing 1 changed file with 12 additions and 2 deletions.
14 changes: 12 additions & 2 deletions README.md
Original file line number Diff line number Diff line change
@@ -1,5 +1,13 @@
![build](https://github.com/stefsmeets/edtools/workflows/build/badge.svg)
![PyPI](https://img.shields.io/pypi/v/edtools.svg?style=flat)

# edtools
Collection of tools for automated processing and clustering of single-crystal electron diffraction data

Collection of tools for automated processing and clustering of single-crystal electron diffraction data.

Install using `pip install edtools`.

[The source for this project is available here][src].

## Pipeline tools

Expand All @@ -21,7 +29,7 @@ Looks files matching `CORRECT.LP` in all subdirectories and extracts unit cell/i

### find_cell.py

This program a cells.yaml file and shows histogram plots with the unit cell parameters. This program mimicks `CELLPARM` (http://xds.mpimf-heidelberg.mpg.de/html_doc/cellparm_program.html) and calculates the weighted mean lattice parameters, where the weight is typically the number of observed reflections (defaults to 1.0). For each lattice parameter, the mean is calculated in a given range (default range = median+-2). The range can be changed by dragging the cursor on the histogram plots.
This program a cells.yaml file and shows histogram plots with the unit cell parameters. This program mimicks `CELLPARM` (http://xds.mpimf-heidelberg.mpg.de/html_doc/cellparm_program.html) and calculates the weighted mean lattice parameters, where the weight is typically the number of observed reflections (defaults to 1.0). For each lattice parameter, the mean is calculated in a given range (default range = median+-2). The range can be changed by dragging the cursor on the histogram plots.

Alternatively, the unit cells can be clustered by giving the `--cluster` command, in which a dendrogram is shown. The cluster cutoff can be selected by clicking in the dendrogram. The clusters will be written to `cells_cluster_#.yaml`.

Expand Down Expand Up @@ -106,3 +114,5 @@ edtools.find_rotation_axis [XDS.INP]
- (Windows 10) Access to [WSL](https://en.wikipedia.org/wiki/Windows_Subsystem_for_Linux)
- (Windows 10) XDS and related tools must be available under WSL


[src]: https://github.com/stefsmeets/edtools

0 comments on commit 25752f9

Please sign in to comment.