Help to label coordinations with atomic types and colors in POS file, then generate a point-cloud graph with a HTML file.
It would be an interactive 3D graph, that you could choose the ions to show, and zoom inside for details.
To label .pos or .epos file with ions and colors via APT-tools functions.
>>> python apt2csv.py -p ./data/voldata.pos -r ./data/rangefile.rrng -t pos
>>> python apt2csv.py -p ./data/voldata.epos -r ./data/rangefile.rrng -t epos
Labeled data is written in a csv file to read and plot, located in output folder.
'-p', '--pos-file', pos file path
'-r', '--rrng-file', rrng file path
'-t', '--input-type', pos or epos
Check elements from .rrng file, and type those need to be drawn.
>>> python apt_ploter.py -c output/voldata.csv -t cloud -p H O Ca Ga N C
What deserves a mention, each or couple of elements can be displayed separately, through clicking or double-clicking the corresponding legends in final web-based graph.
'-c', '--csv-file', csv file path
'-t', '--plot-type', 'cloud' or 'projection'
'-p', '--phases' elements, i.e. 'H' 'O' 'N'
GNU General Public License v2.0
derived from https://github.com/oscarbranson/apt-tools
https://link.springer.com/content/pdf/bbm%3A978-1-4614-8721-0%2F1.pdf