Added themes and update class object

Author: simonchemnitz

Pipfile

@@ -0,0 +1,16 @@
+[[source]]
+url = "https://pypi.org/simple"
+verify_ssl = true
+name = "pypi"
+
+[packages]
+numpy = "*"
+scipy = "*"
+plotly = "*"
+pandas = "*"
+black = "*"
+
+[dev-packages]
+
+[requires]
+python_version = "3.9"

Pipfile.lock

@@ -0,0 +1,144 @@
+from re import template
+import numpy as np
+#import scipy.special as sp
+import pandas as pd
+import plotly.graph_objects as go
+
+import util as util
+
+
+class Hydrogen_Wave:
+    def __init__(self) -> None:
+        pass
+
+    def vizualise_wave(self, threshold, plot_kwargs):
+        self.evaluate_points()
+        self.apply_threshold(threshold=threshold)
+        self.get_plot_kwargs(plot_kwargs)
+        self.create_dataframe()
+        self.create_plot()
+
+    def set_quantum_number(self, n, l, m):
+        """
+        Initialize the quantum numbers
+        Parameters:
+        -----------
+        n : int
+            Principle number, in [0,1,2,...]
+        l : int
+            Azimuthal number,  in [0,n-1]
+        m : int
+            Magnetic number, in [-l,l]
+        """
+        self.n = n
+        self.l = l
+        self.m = m
+
+        self.initialize_wave_function()
+
+    def initialize_wave_function(self):
+        self.wave_function = lambda x: (
+            util.wave_function(
+                n=self.n, l=self.l, m=self.m, r=x[:, 0], theta=x[:, 1], phi=x[:, 2]
+            )
+        )
+
+    def generate_data(self, n_points, low, high):
+        data, r_theta_phi, x_y_z = util.generate_evaluation_points(n_points, low, high)
+        self.r_theta_phi = r_theta_phi
+        self.x_y_z = x_y_z
+        self.data = data
+
+    def evaluate_points(self):
+        self.wav = self.wave_function(self.r_theta_phi)
+
+    def apply_threshold(self, threshold):
+        indices = np.where(np.abs(self.wav) > threshold)
+
+        self.wav = self.wav[indices].reshape(-1, 1)
+        self.x_y_z = self.x_y_z[indices]
+
+    def create_dataframe(self):
+        data = np.append(self.x_y_z, self.wav, axis=1)
+        data = pd.DataFrame(data, columns=["x", "y", "z", "wav"])
+        self.data = data
+
+    def get_plot_kwargs(self, plot_kwargs):
+        self.opacity = plot_kwargs["opacity"]
+        self.marker_size = plot_kwargs["marker_size"]
+        self.colorscale = plot_kwargs["colorscale"]
+        self.theme = plot_kwargs["theme"]
+
+    def create_plot(self):
+        fig = go.Figure(
+            data=[
+                go.Scatter3d(
+                    x=self.data["x"],
+                    y=self.data["y"],
+                    z=self.data["z"],
+                    mode="markers",
+                    marker=dict(
+                        size=self.marker_size,
+                        color=self.data["wav"],
+                        colorscale=self.colorscale,
+                        opacity=self.opacity,
+                    ),
+                )
+            ]
+        )
+        fig.update_layout(margin=dict(l=0, r=0, b=0, t=0))
+        fig.update_layout(template=self.theme)
+        fig.show()
+
+
+if __name__ == "__main__":
+    print()
+    print()
+    print()
+    themes = [
+        "plotly",
+        "plotly_white",
+        "plotly_dark",
+        "ggplot2",
+        "seaborn",
+        "simple_white",
+        "none",
+    ]
+    plot_kwargs = {
+        "opacity": 1,
+        "colorscale": "plasma",
+        "marker_size": 2,
+        "theme": "plotly_dark",
+    }
+
+    wave = Hydrogen_Wave()
+
+    # n=4, l=2, m=0)
+    wave.set_quantum_number(n=4, l=2, m=0)
+    wave.generate_data(n_points=200000, low=-35, high=35)
+    wave.vizualise_wave(threshold=0.01, plot_kwargs=plot_kwargs)
+
+    # n=4, l=1, m=0
+    wave.set_quantum_number(n=4, l=1, m=0)
+    wave.generate_data(n_points=600000, low=-50, high=50)
+    wave.vizualise_wave(threshold=0.02, plot_kwargs=plot_kwargs)
+
+    # n=4, l=3, m=2)
+    wave.set_quantum_number(n=4, l=3, m=2)
+    wave.generate_data(n_points=600000, low=-30, high=30)
+    wave.vizualise_wave(threshold=0.01, plot_kwargs=plot_kwargs)
+
+    # n=4, l=2, m=2
+    wave.set_quantum_number(n=4, l=2, m=2)
+    wave.generate_data(n_points=600000, low=-35, high=35)
+    wave.vizualise_wave(threshold=0.01, plot_kwargs=plot_kwargs)
+
+    # n=4, l=2, m=2
+    wave.set_quantum_number(n=4, l=2, m=2)
+    wave.generate_data(n_points=600000, low=-35, high=35)
+    wave.vizualise_wave(threshold=0.01, plot_kwargs=plot_kwargs)
+
+    # n=5, l=3, m=1
+    wave.set_quantum_number(n=5, l=3, m=1)
+    wave.generate_data(n_points=600000, low=-50, high=50)
+    wave.vizualise_wave(threshold=0.008, plot_kwargs=plot_kwargs)