ternary-diagram

This package makes it easier for you to draw beautiful ternary diagram without pymatgen.


Keywords
ternarydiagram, phasediagram, chemistry, materials-informatics, ternary-diagrams
License
MIT
Install
pip install ternary-diagram==1.5.5

Documentation

Ternary Diagram

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This package makes it easier for you to draw beautiful ternary diagram without pymatgen.

Meaningly, only need numpy, pandas and matplotlib.

example

First of all

This package works well with the element_recognition package (my own package) because it has a function (get_ratio) that converts composition to ratio.

Also, if you are using Mac OS, you can use these functions in a GUI application. See ternary_diagram_gui for details.

How to install

I recommend you to create and use a brand new virtual environment, especially anaconda.

pip install ternary-diagram

Usage (文法)

import package

from ternary_diagram import TernaryDiagram

Make an instance

materials = ['Li2O', 'La2O3', 'TiO2']
td = TernaryDiagram(materials)
  • materials:
    • List of compounds at the endpoints of the triangle, 1D, length 3.
    • 三角図の端点となる化合物,1次元,長さ3のlist

Scatter points

化合物の点をプロット.

vector = [[1, 1, 1]]
td.scatter(vector, **options)
  • vector:

    • percentage of each compound mixed in 2D list / pandas.DataFrame / numpy.ndarray, where shape = [n, 3] (n is the number of samples to be plotted as integer)
    • それぞれの化合物が混ざった割合.2次元list / pandas.DataFrame / numpy.ndarrayで,shape = [n, 3] (nは整数でプロットしたいサンプル数)
  • options:

    • most of the options available in matplotlib.pyplot.scatter (color, marker, etc.)
    • If you add z to options, you can change the color of the point to a gradient for each value. (It is possible to plot properties such as thermal conductivity and resistance of a material of that composition.)
    • matplotlib.pyplot.scatterで使えるoptionは大体使える (color, marker, ...etc.)
    • もしzoptionsに加えると点の色を値ごとにグラデーションにすることができる.(その組成の材料の熱伝導率や抵抗値などの特性をプロットすることができる.)

Contour

等高線を使ったカラーマップを出力

td.contour(vector, z = [...], maximum = None, minimum = None)
  • vector:
    • As with scatter, the ratio of each compound mixed together
    • scatterと同様でそれぞれの化合物が混ざった割合
  • z:
    • It should have the same length as len(vector) and is required to color the colormap.
    • len(vector)と同じ長さを持つ.colormapの色をつけるにあたって必要な値.
  • maximum:
    • No need. If there is not, it will get the maximum value by itself.
    • なくてもいい.なかったら勝手に最大値を取得してやってくれる.
  • minimum:
    • No need. If there is not, it will get the minimum value by itself.
    • なくてもいい.なかったら勝手に最小値を取得してやってくれる.

Tie line (連結線)

It is possible to draw a tie line. (連結線を引くことができる.)

td.plot(r1, r2, **options)
  • r1 and r2:
    • 1D, list of length 3. Mixing ratio of compounds at the endpoints of the connecting lines.
    • 一次元,長さ3のlist.連結線の端点の化合物の混合割合.
  • options:
    • matplotlib.pyplot.plotoptionsと同じ.(e.g. lw, color etc.)

example

td = TernaryDiagram(['Li2O', 'La2O3', 'TiO2'])
td.scatter([[1, 1, 1], [1, 2, 3]], z = [0, 1], marker = 'o')
td.plot([1, 1, 1], [1, 2, 3], color = 'black')
td.fig.savefig('figure.png', transparent = True, dpi = 300)

LICENSE

See LICENSE.