ChillPlus Sorter

What is this?

This code snippets can help you to gather all the CHILL+ data that are separated into each frame files into one single file. If you are OVITO and CHILL+ plugin user, this code can help you to easily treat the data and plot the graph.

Gallery

How to use?

1. Download this repository into your local machine. And then get into the folder.

   git clone https://github.com/wjgoarxiv/ChillPlus_sorter.git
   

   cd ChillPlus_sorter/
   

2. Bring the raw data folder that contains the frame files into the folder that you just cloned (Or remember the path of the folder). In the raw data folder, there might be files containing the CHILL+ analyses data obtained from the CHILL+ plugin in OVITO. For the detailed extraction method, please retrieve THIS LINK.

3. Next, run 1_makecsv.py in the terminal. You can run like this:

   python3 1_makecsv.py -d [directory path of the raw data folder] -o [output CSV file name]
   

   There is demo raw folder in this repository. If you want to run 1_makecsv.py with the demo folder, you can run like this:

   python3 ./src/1_makecsv.py -d ./GALLERY/Raw_chill+_files -o ./testoutput.csv
   

   If you need further information, you can retrieve the help message by running the following command:

   python3 ./src/1_makecsv.py -h
   

4. Assuming you worked with the demo raw folder and successfully ran the 1_makecsv.py, you can obtain the testoutput.csv file. With this .csv file, you can easily plot the graph with the 2_plotgraph.py script. You can run this file like this:

   python3 ./src/2_plotgraph.py -i ./testoutput.csv -o ./testoutput.png
   

   If you need further information, you can retrieve the help message by running the following command:

   python3 ./src/2_plotgraph.py -h
   

LICENSE

This code is licensed under the MIT License.

Author

• wjgoarxiv

Acknowledgement

• OVITO
• CHILL+