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Commit 85d9e8ba authored by Luigi Sbailo's avatar Luigi Sbailo
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Implement visualizer and sisso++

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compressed_sensing.ipynb
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compressed_sensing/visualizer.py
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......@@ -3,18 +3,25 @@ import ipywidgets as widgets
from jupyter_jsmol import JsmolView
import numpy as np
from IPython.display import display, HTML, FileLink
import os
import pandas as pd
class Visualizer:
def __init__(self, df_D, sisso, D_selected_df):
def __init__(self, df, sisso, feat_space):
self.df_D = df_D
self.sisso = sisso
self.D_selected_df = D_selected_df
self.marker_size = 7
self.marker_symbol = 'circle'
self.current_features = [0, 1]
self.marker_symbol_RS = 'circle'
self.marker_symbol_ZB = 'square'
self.symbols = [
'circle',
'square',
'triangle-up',
'triangle-down',
'circle-cross',
'circle-x'
]
self.font_size = 12
self.cross_size = 15
self.line_width = 1
......@@ -33,42 +40,62 @@ class Visualizer:
"longdash",
"dashdot",
"longdashdot"]
self.gradient_list = ['Blue to red',
'Blue to green',
'Green to red',
'Grey scale',
'Purple scale',
'Turquoise scale']
self.bg_color = 'rgba(229,236,246, 0.5)'
self.zb_color = "#EB8273"
self.rs_color = "rgb(138, 147, 248)"
self.total_features = sisso.n_nonzero_coefs
self.features = []
for i in range(self.total_features):
self.features.append(df_D.columns[sisso.l0_selected_indices[self.total_features - 1]][i])
self.coefficients = []
for i in range(self.total_features):
self.coefficients.append(sisso.coefs[sisso.l0_selected_indices[self.total_features - 1][i]])
self.intercept = sisso.intercept
self.line_x = np.linspace(D_selected_df[self.features[0]].min(), D_selected_df[self.features[0]].max(), 1000)
self.line_y = self.f_x(self.line_x)
self.df = df
self.sisso = sisso
self.feat_space = feat_space
self.total_features = sisso.n_dim
self.feat_val_list = list(reversed([feat.value for feat in sisso.models[sisso.n_dim - 1][0].feats]))
self.features = list(reversed([str(feat) for feat in sisso.models[sisso.n_dim - 1][0].feats]))
self.df_selected = pd.DataFrame()
for feat, values in zip(self.features, self.feat_val_list):
self.df_selected[feat] = values
self.df_selected['Structure'] = df.reset_index()['min_struc_type']
self.df_selected['Chem Formula'] = df.index.to_numpy()
self.coefficients = list(reversed(self.sisso.models[sisso.n_dim - 1][0].coefs[0][:-1]))
self.intercept = self.sisso.models[sisso.n_dim - 1][0].coefs[0][-1]
self.target_predict = sisso.models[sisso.n_dim - 1][0].fit
self.target_train = sisso.models[sisso.n_dim - 1][0].prop_train
self.bg_toggle = True
self.compounds_list = df.index.tolist()
self.df_RS = df['min_struc_type'] == 'RS'
self.df_ZB = df['min_struc_type'] == 'ZB'
self.RS_npoints = len(self.df_RS)
self.ZB_npoints = len(self.df_ZB)
self.RS_symbols = [self.marker_symbol_RS] * self.RS_npoints
self.ZB_symbols = [self.marker_symbol_ZB] * self.ZB_npoints
self.RS_sizes = [self.marker_size] * self.RS_npoints
self.ZB_sizes = [self.marker_size] * self.ZB_npoints
self.RS_colors = [self.rs_color] * self.RS_npoints
self.ZB_colors = [self.zb_color] * self.ZB_npoints
self.fig = go.FigureWidget()
self.viewer_l = JsmolView()
self.viewer_r = JsmolView()
self.bg_toggle = True
self.compounds_list = df_D.index.tolist()
self.text_RS = []
for material in D_selected_df['Chem Formula'].tolist():
self.text_RS.append(material + ' - RS structure')
self.text_ZB = []
for material in D_selected_df['Chem Formula'].tolist():
self.text_ZB.append(material + ' - ZB structure')
custom_RS = np.dstack((D_selected_df.loc[D_selected_df['Structure'] == 'RS']['energy_diff'],
D_selected_df.loc[D_selected_df['Structure'] == 'RS']['P_predict']))[0]
custom_ZB = np.dstack((D_selected_df.loc[D_selected_df['Structure'] == 'ZB']['energy_diff'],
D_selected_df.loc[D_selected_df['Structure'] == 'ZB']['P_predict']))[0]
self.instantiate_widgets()
line_x, line_y = self.f_x(self.features[0], self.features[1])
self.line_x = line_x
self.line_y = line_y
custom_RS = np.dstack((self.target_train[self.df_RS],
self.target_predict[self.df_RS]))[0]
custom_ZB = np.dstack((self.target_train[self.df_ZB],
self.target_predict[self.df_ZB]))[0]
# the final plot is the sum of two traces, respectively containing the RS vs ZB materials
x_RS = D_selected_df.loc[D_selected_df['Structure'] == 'RS'][self.features[0]].to_numpy()
y_RS = D_selected_df.loc[D_selected_df['Structure'] == 'RS'][self.features[1]].to_numpy()
x_ZB = D_selected_df.loc[D_selected_df['Structure'] == 'ZB'][self.features[0]].to_numpy()
y_ZB = D_selected_df.loc[D_selected_df['Structure'] == 'ZB'][self.features[1]].to_numpy()
x_RS = self.feat_val_list[0][self.df_RS]
y_RS = self.feat_val_list[1][self.df_RS]
x_ZB = self.feat_val_list[0][self.df_ZB]
y_ZB = self.feat_val_list[1][self.df_ZB]
self.fig.add_trace(
(
go.Scatter(
......@@ -76,7 +103,7 @@ class Visualizer:
x=x_RS,
y=y_RS,
customdata=custom_RS,
text=D_selected_df.loc[D_selected_df['Structure'] == 'RS'][['Chem Formula']],
text=df[self.df_RS].index.to_numpy(),
hovertemplate=
r"<b>%{text}</b><br><br>" +
"x axis: %{x:,.2f}<br>" +
......@@ -84,7 +111,7 @@ class Visualizer:
"ΔE reference: %{customdata[0]:,.4f}<br>" +
"ΔE predicted: %{customdata[1]:,.4f}<br>",
name='RS',
marker=dict(color=self.rs_color)
marker=dict(color=self.RS_colors)
)
))
self.fig.add_trace(
......@@ -94,7 +121,7 @@ class Visualizer:
x=x_ZB,
y=y_ZB,
customdata=custom_ZB,
text=D_selected_df.loc[D_selected_df['Structure'] == 'ZB'][['Chem Formula']],
text=df[self.df_ZB].index.to_numpy(),
hovertemplate=
r"<b>%{text}</b><br><br>" +
"x axis: %{x:,.2f}<br>" +
......@@ -102,18 +129,17 @@ class Visualizer:
"ΔE reference: %{customdata[0]:,.4f}<br>" +
"ΔE predicted: %{customdata[1]:,.4f}<br>",
name='ZB',
marker=dict(color=self.zb_color)
marker=dict(color=self.ZB_colors)
)
))
self.fig.add_trace(
(
go.Scatter(
x=self.line_x,
y=self.line_y,
line=dict(color='Grey', width=1, dash=self.line_styles[0]),
name=r'Classification' + '<br>' + 'line',
)
)
visible=False
),
)
x_min = min(min(x_RS), min(x_ZB))
......@@ -151,188 +177,29 @@ class Visualizer:
self.scatter_RS = self.fig.data[0]
self.scatter_ZB = self.fig.data[1]
self.scatter_line = self.fig.data[2]
self.RS_npoints = len(D_selected_df.loc[D_selected_df['Structure'] == 'RS'])
self.ZB_npoints = len(D_selected_df.loc[D_selected_df['Structure'] == 'ZB'])
self.RS_symbols = [self.marker_symbol] * self.RS_npoints
self.ZB_symbols = [self.marker_symbol] * self.ZB_npoints
self.RS_sizes = [self.marker_size] * self.RS_npoints
self.ZB_sizes = [self.marker_size] * self.ZB_npoints
if self.total_features == 2:
self.scatter_line.visible = True
else:
self.widg_linewidth.disabled = True
self.widg_linestyle.disabled = True
self.update_markers()
self.widg_featx = widgets.Dropdown(
description='x-axis',
options=self.features,
value=self.features[0]
)
self.widg_featy = widgets.Dropdown(
description='y-axis',
options=self.features,
value=self.features[1]
)
self.widg_featmarker = widgets.Dropdown(
description="Marker",
options=['Default size'] + self.features,
value='Default size',
)
self.widg_compound_text_l = widgets.Combobox(
placeholder='...',
description='Compound:',
options=self.compounds_list,
disabled=False,
layout=widgets.Layout(width='200px')
)
self.widg_compound_text_r = widgets.Combobox(
placeholder='...',
description='Compound:',
options=self.compounds_list,
disabled=False,
layout=widgets.Layout(width='200px')
)
self.widg_display_button_l = widgets.Button(
description="Display",
layout=widgets.Layout(width='100px')
)
self.widg_display_button_r = widgets.Button(
description="Display",
layout=widgets.Layout(width='100px')
)
self.widg_checkbox_l = widgets.Checkbox(
value=True,
indent=False,
layout=widgets.Layout(width='50px')
)
self.widg_checkbox_r = widgets.Checkbox(
value=False,
indent=False,
layout=widgets.Layout(width='50px'),
)
self.widg_markersize = widgets.BoundedIntText(
placeholder=str(self.marker_size),
description='Marker size',
value=str(self.marker_size)
)
self.widg_crosssize = widgets.BoundedIntText(
placeholder=str(self.cross_size),
description='Cross size',
value=str(self.cross_size)
)
self.widg_fontsize = widgets.BoundedIntText(
placeholder=str(self.font_size),
description='Font size',
value=str(self.font_size)
)
self.widg_linewidth = widgets.BoundedIntText(
placeholder=str(self.line_width),
description='Line width',
value=str(self.line_width)
)
self.widg_linestyle = widgets.Dropdown(
options=self.line_styles,
description='Line style',
value=self.line_styles[0],
)
self.widg_fontfamily = widgets.Dropdown(
options=self.font_families,
description='Font family',
value=self.font_families[0]
)
self.widg_bgtoggle_button = widgets.Button(
description='Toggle on/off background',
layout=widgets.Layout(width='300px'),
)
self.widg_bgcolor = widgets.Text(
placeholder=str(self.bg_color),
description='Color',
value=str(self.bg_color),
)
self.widg_rscolor = widgets.Text(
placeholder=str(self.rs_color),
description='RS color',
value=str(self.rs_color),
)
self.widg_zbcolor = widgets.Text(
placeholder=str(self.zb_color),
description='ZB color',
value=str(self.zb_color),
)
self.widg_markersymbol = widgets.Text(
placeholder=str(self.marker_symbol),
description='Symbol',
value=str(self.marker_symbol)
)
self.widg_updatecolor_button = widgets.Button(
description='Update colors',
layout=widgets.Layout(width='150px')
)
self.widg_reset_button = widgets.Button(
description='Reset symbols',
layout=widgets.Layout(width='150px')
)
self.widg_plot_name = widgets.Text(
placeholder='plot',
value='plot',
description='Name',
layout=widgets.Layout(width='150px')
)
self.widg_plot_format = widgets.Text(
placeholder='png',
value='png',
description='Format',
layout=widgets.Layout(width='150px')
)
self.widg_scale = widgets.Text(
placeholder='1',
value='1',
description="Scale",
layout=widgets.Layout(width='150px')
)
self.widg_print_button = widgets.Button(
description='Print',
layout=widgets.Layout(width='100px')
)
self.widg_print_out = widgets.Output(
layout=widgets.Layout(width='300px')
)
self.widg_description = widgets.Label(
value='Tick the box next to the cross symbols in order to choose which windows visualizes the next '
'structure selected in the map above.'
)
self.widg_colordescription = widgets.Label(
value='In the boxes below, the colors used in the plot. Colors can be written as a text string, i.e. red, '
'green,..., or in a rgb/a, hex format. '
)
self.widg_colordescription2 = widgets.Label(
value="After modifying a specific field, click on the 'Update colors' button to display the changes in "
"the plot."
)
self.widg_printdescription = widgets.Label(
value="Click 'Print' to export the plot in the desired format. The resolution of the image can be increased"
" by increasing the 'Scale' value."
)
file1 = open("./assets/compressed_sensing/cross.png", "rb")
image1 = file1.read()
self.widg_img1 = widgets.Image(
value=image1,
format='png',
width=30,
height=30,
)
file2 = open("./assets/compressed_sensing/cross2.png", "rb")
image2 = file2.read()
self.widg_img2 = widgets.Image(
value=image2,
format='png',
width=30,
height=30,
)
def f_x(self, feat_x, feat_y):
idx_x = self.features.index(feat_x)
idx_y = self.features.index(feat_y)
line_x = np.linspace(self.df_selected[feat_x].min(), self.df_selected[feat_x].max(), 1000)
def f_x(self, x):
# Gives the classifications line
if self.current_features[0] == self.current_features[1]:
return x
if self.widg_featx.value == self.widg_featy.value:
return line_x, line_x
else:
return -x * self.coefficients[self.current_features[0]] / self.coefficients[self.current_features[1]] - \
self.intercept / self.coefficients[self.current_features[1]]
# print('x', self.coefficients[self.current_features[idx_x]])
# print('y', self.coefficients[self.current_features[idx_y]])
line_y = -line_x * self.coefficients[idx_x] / self.coefficients[idx_y] - self.intercept / self.coefficients[
idx_y]
return line_x, line_y
def update_markers(self):
# Markers size and symbol are updated simultaneously
......@@ -341,6 +208,8 @@ class Visualizer:
self.scatter_ZB.marker.size = self.ZB_sizes
self.scatter_RS.marker.symbol = self.RS_symbols
self.scatter_ZB.marker.symbol = self.ZB_symbols
self.scatter_RS.marker.color = self.RS_colors
self.scatter_ZB.marker.color = self.ZB_colors
def set_markers_size(self, feature='Default size'):
# Defines the size of the markers based on the input feature.
......@@ -376,30 +245,115 @@ class Visualizer:
self.RS_sizes = sizes_RS
self.ZB_sizes = sizes_ZB
else:
min_value = min(min(self.D_selected_df.loc[self.D_selected_df['Structure'] == 'RS'][feature]),
min(self.D_selected_df.loc[self.D_selected_df['Structure'] == 'ZB'][feature]))
max_value = max(max(self.D_selected_df.loc[self.D_selected_df['Structure'] == 'RS'][feature]),
max(self.D_selected_df.loc[self.D_selected_df['Structure'] == 'ZB'][feature]))
min_value = min(min(self.df_selected.loc[self.df_selected['Structure'] == 'RS'][feature]),
min(self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][feature]))
max_value = max(max(self.df_selected.loc[self.df_selected['Structure'] == 'RS'][feature]),
max(self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][feature]))
coeff = 2 * self.marker_size / (max_value - min_value)
sizes_RS = self.marker_size / 2 + coeff * self.D_selected_df.loc[self.D_selected_df['Structure'] == 'RS'][
sizes_RS = self.marker_size / 2 + coeff * self.df_selected.loc[self.df_selected['Structure'] == 'RS'][
feature]
sizes_ZB = self.marker_size / 2 + coeff * self.D_selected_df.loc[self.D_selected_df['Structure'] == 'ZB'][
sizes_ZB = self.marker_size / 2 + coeff * self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][
feature]
self.RS_sizes = sizes_RS
self.ZB_sizes = sizes_ZB
def make_colors(self, feature, gradient):
if feature == 'Default color':
self.RS_colors = [self.rs_color] * self.RS_npoints
self.ZB_colors = [self.zb_color] * self.ZB_npoints
else:
min_value = self.df_selected[feature].min()
max_value = self.df_selected[feature].max()
shade_RS = 0.7*(self.df_selected.loc[self.df_selected['Structure'] == 'RS'][feature].to_numpy() - min_value)/\
(max_value-min_value)
shade_ZB = 0.7*(self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][feature].to_numpy() - min_value)/\
(max_value-min_value)
if gradient == 'Grey scale':
for i, e in enumerate(shade_RS):
value = 255*(0.7-e)
string = 'rgb('+str(value)+","+str(value)+","+str(value)+')'
self.RS_colors[i] = string
for i, e in enumerate(shade_ZB):
value = 255*(0.7-e)
string = 'rgb('+str(value)+","+str(value)+","+str(value)+')'
self.ZB_colors[i] = string
if gradient == 'Purple scale':
for i, e in enumerate(shade_RS):
value = 255 * (0.7 - e)
string = 'rgb(' + str(value) + "," + str(0) + "," + str(value) + ')'
self.RS_colors[i] = string
for i, e in enumerate(shade_ZB):
value = 255 * (0.7 - e)
string = 'rgb(' + str(value) + "," + str(0) + "," + str(value) + ')'
self.ZB_colors[i] = string
if gradient == 'Turquoise scale':
for i, e in enumerate(shade_RS):
value = 255 * (0.7 - e)
string = 'rgb(' + str(0) + "," + str(value) + "," + str(value) + ')'
self.RS_colors[i] = string
for i, e in enumerate(shade_ZB):
value = 255 * (0.7 - e)
string = 'rgb(' + str(0) + "," + str(value) + "," + str(value) + ')'
self.ZB_colors[i] = string
shade_RS = 0.7 * (
self.df_selected.loc[self.df_selected['Structure'] == 'RS'][feature].to_numpy() - min_value) / \
(max_value - min_value)
shade_ZB = 0.7 * (
self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][feature].to_numpy() - min_value) / \
(max_value - min_value)
if gradient == 'Blue to green':
for i, e in enumerate(shade_RS):
value = 255 * e
value2 = 255 - value
string = 'rgb(' + str(0) + "," + str(value) + "," + str(value2) + ')'
self.RS_colors[i] = string
for i, e in enumerate(shade_ZB):
value = 255 * e
value2 = 255 - value
string = 'rgb(' + str(0) + "," + str(value) + "," + str(value2) + ')'
self.ZB_colors[i] = string
if gradient == 'Blue to red':
for i, e in enumerate(shade_RS):
value = 255 * e
value2 = 255 - value
string = 'rgb(' + str(value) + "," + str(0) + "," + str(value2) + ')'
self.RS_colors[i] = string
for i, e in enumerate(shade_ZB):
value = 255 * e
value2 = 255 - value
string = 'rgb(' + str(value) + "," + str(0) + "," + str(value2) + ')'
self.ZB_colors[i] = string
if gradient == 'Green to red':
for i, e in enumerate(shade_RS):
value = 255 * e
value2 = 255 - value
string = 'rgb(' + str(value) + "," + str(value2) + "," + str(0) + ')'
self.RS_colors[i] = string
for i, e in enumerate(shade_ZB):
value = 255 * e
value2 = 255 - value
string = 'rgb(' + str(value) + "," + str(value2) + "," + str(0) + ')'
self.ZB_colors[i] = string
def handle_xfeat_change(self, change):
# changes the feature plotted on the x-axis
# separating line is modified accordingly
self.fig.update_layout(
xaxis_title=change.new,
)
self.current_features[0] = self.features.index(change.new)
self.scatter_RS['x'] = self.D_selected_df.loc[self.D_selected_df['Structure'] == 'RS'][change.new].to_numpy()
self.scatter_ZB['x'] = self.D_selected_df.loc[self.D_selected_df['Structure'] == 'ZB'][change.new].to_numpy()
line_x = np.linspace(self.D_selected_df[change.new].min(), self.D_selected_df[change.new].max(), 1000)
line_y = self.f_x(line_x)
self.scatter_RS['x'] = self.df_selected.loc[self.df_selected['Structure'] == 'RS'][change.new].to_numpy()
self.scatter_ZB['x'] = self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][change.new].to_numpy()
line_x, line_y = self.f_x(change.new, self.widg_featy.value)
self.scatter_line['x'] = line_x
self.scatter_line['y'] = line_y
min_x = min(min(self.scatter_RS['x']), min(self.scatter_ZB['x']))
......@@ -413,12 +367,11 @@ class Visualizer:
self.fig.update_layout(
yaxis_title=change.new,
)
self.current_features[1] = self.features.index(change.new)
self.scatter_RS['y'] = self.D_selected_df.loc[self.D_selected_df['Structure'] == 'RS'][change.new].to_numpy()
self.scatter_ZB['y'] = self.D_selected_df.loc[self.D_selected_df['Structure'] == 'ZB'][change.new].to_numpy()
line_x = np.linspace(self.D_selected_df[self.features[self.current_features[0]]].min(),
self.D_selected_df[self.features[self.current_features[0]]].max(), 1000)
line_y = self.f_x(self.line_x)
self.scatter_RS['y'] = self.df_selected.loc[self.df_selected['Structure'] == 'RS'][change.new].to_numpy()
self.scatter_ZB['y'] = self.df_selected.loc[self.df_selected['Structure'] == 'ZB'][change.new].to_numpy()
line_x, line_y = self.f_x(self.widg_featx.value, change.new)
self.scatter_line['x'] = line_x
self.scatter_line['y'] = line_y
min_y = min(min(self.scatter_RS['y']), min(self.scatter_ZB['y']))
......@@ -430,11 +383,25 @@ class Visualizer:
self.set_markers_size(feature=change.new)
self.update_markers()
def handle_colorfeat_change(self, change):
if change.new == 'Default color':
self.widg_gradient.layout.visibility = 'hidden'
self.RS_colors = [self.rs_color] * self.RS_npoints
self.ZB_colors = [self.zb_color] * self.ZB_npoints
else:
self.widg_gradient.layout.visibility = 'visible'
self.make_colors(feature=change.new, gradient=self.widg_gradient.value)
self.update_markers()
def handle_gradient_change(self, change):
self.make_colors(feature=self.widg_featcolor.value, gradient=change.new)
self.update_markers()
def display_button_l_clicked(self, button):
# Actions are performed only if the string inserted in the text widget corresponds to an existing compound
if self.widg_compound_text_l.value in self.D_selected_df['Chem Formula'].tolist():
structure_l = self.D_selected_df[self.D_selected_df['Chem Formula'] ==
if self.widg_compound_text_l.value in self.df_selected['Chem Formula'].tolist():
structure_l = self.df_selected[self.df_selected['Chem Formula'] ==
self.widg_compound_text_l.value]['Structure'].values[0]
self.viewer_l.script(
"load data/compressed_sensing/structures/" + structure_l + "_structures/"
......@@ -445,11 +412,11 @@ class Visualizer:
try:
point = symbols_RS.index('x')
symbols_RS[point] = self.marker_symbol
symbols_RS[point] = self.marker_symbol_RS
except:
try:
point = symbols_ZB.index('x')
symbols_ZB[point] = self.marker_symbol
symbols_ZB[point] = self.marker_symbol_ZB
except:
pass
if structure_l == 'RS':
......@@ -467,8 +434,8 @@ class Visualizer:
def display_button_r_clicked(self, button):
# Actions are performed only if the string inserted in the text widget corresponds to an existing compound
if self.widg_compound_text_r.value in self.D_selected_df['Chem Formula'].tolist():
structure_r = self.D_selected_df[self.D_selected_df['Chem Formula'] ==
if self.widg_compound_text_r.value in self.df_selected['Chem Formula'].tolist():
structure_r = self.df_selected[self.df_selected['Chem Formula'] ==
self.widg_compound_text_r.value]['Structure'].values[0]
self.viewer_r.script(
"load data/compressed_sensing/structures/" + structure_r + "_structures/"
......@@ -479,11 +446,11 @@ class Visualizer:
try:
point = symbols_RS.index('cross')
symbols_RS[point] = self.marker_symbol
symbols_RS[point] = self.marker_symbol_RS
except:
try:
point = symbols_ZB.index('cross')
symbols_ZB[point] = self.marker_symbol
symbols_ZB[point] = self.marker_symbol_ZB
except:
pass
if structure_r == 'RS':
......@@ -500,16 +467,24 @@ class Visualizer:
def updatecolor_button_clicked(self, button):
if self.widg_featcolor.value == 'Default color':
try:
self.scatter_RS.update(marker=dict(color=self.widg_rscolor.value))
self.rs_color = self.widg_rscolor.value
self.RS_colors = self.RS_npoints * [self.rs_color]
except:
pass
try:
self.scatter_ZB.update(marker=dict(color=self.widg_zbcolor.value))
self.rs_color = self.widg_rscolor.value
self.RS_colors = self.RS_npoints * [self.rs_color]
except:
pass
if self.bg_toggle:
try:
self.fig.update_layout(plot_bgcolor=self.widg_bgcolor.value)
self.bg_color = self.widg_bgcolor.value
except:
pass
......@@ -546,40 +521,77 @@ class Visualizer:
self.scatter_line.update(line=dict(dash=change.new))
def handle_markersymbolrs_change(self, change):
for i, e in enumerate(self.RS_symbols):
if e == self.marker_symbol_RS:
self.RS_symbols[i] = change.new
self.marker_symbol_RS = change.new
self.update_markers()
def handle_markersymbolzb_change(self, change):
for i, e in enumerate(self.ZB_symbols):
if e == self.marker_symbol_ZB:
self.ZB_symbols[i] = change.new
self.marker_symbol_ZB = change.new
self.update_markers()
def bgtoggle_button_clicked(self, button):
if self.bg_toggle:
self.bg_toggle = False
self.fig.update_layout(
plot_bgcolor='white'
plot_bgcolor='white',
xaxis=dict(gridcolor='rgb(229,236,246)', showgrid=True, zeroline=False),
yaxis=dict(gridcolor='rgb(229,236,246)', showgrid=True, zeroline=False),
)
else:
self.bg_toggle = True
self.fig.update_layout(
plot_bgcolor=self.widg_bgcolor.value
plot_bgcolor=self.widg_bgcolor.value,
xaxis=dict(gridcolor='white'),
yaxis=dict(gridcolor='white')
)
def print_button_clicked(self, button):
self.widg_print_out.clear_output()
text = "A download link will appear soon."
with self.widg_print_out:
print(text)
path = "./data/compressed_sensing/plots/"
try:
os.mkdir("./plots")
os.mkdir(path)
except:
pass
file_name = self.widg_plot_name.value + '.' + self.widg_plot_format.value
self.fig.write_image("./plots/" + file_name, scale=self.widg_scale.value)
self.fig.write_image(path + file_name, scale=self.widg_scale.value)
self.widg_print_out.clear_output()
with self.widg_print_out:
local_file = FileLink('./plots/'+file_name, result_html_prefix="Click here to download: ")
local_file = FileLink(path + file_name, result_html_prefix="Click here to download: ")
display(local_file)
# javascript("window.open('./plots/" + str(file_name) + "' )")
def reset_button_clicked(self, button):
self.RS_symbols = [self.marker_symbol] * self.RS_npoints
self.ZB_symbols = [self.marker_symbol] * self.ZB_npoints
self.RS_symbols = [self.marker_symbol_RS] * self.RS_npoints
self.ZB_symbols = [self.marker_symbol_ZB] * self.ZB_npoints
self.set_markers_size(self.widg_featmarker.value)
self.update_markers()
def plotappearance_button_clicked(self, button):
if self.widg_box_utils.layout.visibility == 'visible':
self.widg_box_utils.layout.visibility = 'hidden'
for i in range(420, -1, -1):
self.widg_box_viewers.layout.top = str(i) + 'px'
self.widg_box_utils.layout.bottom = '0px'
else:
for i in range(421):
self.widg_box_viewers.layout.top = str(i) + 'px'
self.widg_box_utils.layout.bottom = '400px'
self.widg_box_utils.layout.visibility = 'visible'
def handle_checkbox_l(self, change):
if change.new:
self.widg_checkbox_r.value = False
......@@ -616,21 +628,21 @@ class Visualizer:
if self.widg_checkbox_l.value:
try:
point = symbols_RS.index('x')
symbols_RS[point] = self.marker_symbol
symbols_RS[point] = self.marker_symbol_RS
except:
try:
point = symbols_ZB.index('x')
symbols_ZB[point] = self.marker_symbol
symbols_ZB[point] = self.marker_symbol_ZB
except:
pass
if self.widg_checkbox_r.value:
try:
point = symbols_RS.index('cross')
symbols_RS[point] = self.marker_symbol
symbols_RS[point] = self.marker_symbol_RS
except:
try:
point = symbols_ZB.index('cross')
symbols_ZB[point] = self.marker_symbol
symbols_ZB[point] = self.marker_symbol_ZB
except:
pass
......@@ -644,7 +656,7 @@ class Visualizer:
self.set_markers_size(feature=self.widg_featmarker.value)
self.update_markers()
formula = trace['text'][points.point_inds[0]][0]
formula = trace['text'][points.point_inds[0]]
if self.widg_checkbox_l.value:
self.widg_compound_text_l.value = formula
self.view_structure_RS_l(formula)
......@@ -663,21 +675,21 @@ class Visualizer:
if self.widg_checkbox_l.value:
try:
point = symbols_RS.index('x')
symbols_RS[point] = self.marker_symbol
symbols_RS[point] = self.marker_symbol_RS
except:
try:
point = symbols_ZB.index('x')
symbols_ZB[point] = self.marker_symbol
symbols_ZB[point] = self.marker_symbol_ZB
except:
pass
if self.widg_checkbox_r.value:
try:
point = symbols_RS.index('cross')
symbols_RS[point] = self.marker_symbol
symbols_RS[point] = self.marker_symbol_RS
except:
try:
point = symbols_ZB.index('cross')
symbols_ZB[point] = self.marker_symbol
symbols_ZB[point] = self.marker_symbol_ZB
except:
pass
......@@ -691,7 +703,7 @@ class Visualizer:
self.set_markers_size(feature=self.widg_featmarker.value)
self.update_markers()
formula = trace['text'][points.point_inds[0]][0]
formula = trace['text'][points.point_inds[0]]
if self.widg_checkbox_l.value:
self.widg_compound_text_l.value = formula
self.view_structure_ZB_l(formula)
......@@ -704,6 +716,8 @@ class Visualizer:
self.widg_featx.observe(self.handle_xfeat_change, names='value')
self.widg_featy.observe(self.handle_yfeat_change, names='value')
self.widg_featmarker.observe(self.handle_markerfeat_change, names='value')
self.widg_featcolor.observe(self.handle_colorfeat_change, names='value')
self.widg_gradient.observe(self.handle_gradient_change, names='value')
self.widg_checkbox_l.observe(self.handle_checkbox_l, names='value')
self.widg_checkbox_r.observe(self.handle_checkbox_r, names='value')
self.widg_display_button_l.on_click(self.display_button_l_clicked)
......@@ -720,47 +734,280 @@ class Visualizer:
self.widg_linewidth.observe(self.handle_linewidth_change, names='value')
self.widg_fontfamily.observe(self.handle_fontfamily_change, names='value')
self.widg_fontsize.observe(self.handle_fontsize_change, names='value')
self.widg_plotutils_button.on_click(self.plotappearance_button_clicked)
self.widg_zbmarkersymbol.observe(self.handle_markersymbolzb_change, names='value')
self.widg_rsmarkersymbol.observe(self.handle_markersymbolrs_change, names='value')
output_l = widgets.Output()
output_r = widgets.Output()
output_l.layout = widgets.Layout(width="400px", height='350px')
output_r.layout = widgets.Layout(width="400px", height='350px')
self.output_l.layout = widgets.Layout(width="400px", height='350px')
self.output_r.layout = widgets.Layout(width="400px", height='350px')
with output_l:
with self.output_l:
display(self.viewer_l)
with output_r:
with self.output_r:
display(self.viewer_r)
box_print = widgets.HBox([self.widg_plot_name, self.widg_plot_format, self.widg_scale,
self.widg_print_button, self.widg_print_out])
self.widg_box_utils.layout.visibility = 'hidden'
self.widg_gradient.layout.visibility = 'hidden'
box_features = widgets.HBox([self.widg_featx, self.widg_featy, self.widg_featmarker])
container = widgets.VBox([self.widg_printdescription, box_print, box_features, self.fig,
self.widg_description,
widgets.HBox([
widgets.VBox(
[widgets.HBox([self.widg_compound_text_l, self.widg_display_button_l,
self.widg_img1, self.widg_checkbox_l]),
output_l]),
widgets.VBox(
[widgets.HBox([self.widg_compound_text_r, self.widg_display_button_r,
self.widg_img2, self.widg_checkbox_r]),
output_r]),
])
self.box_feat.layout.height = '110px'
self.box_feat.layout.top = '30px'
self.widg_plotutils_button.layout.left = '50px'
self.widg_box_utils.layout.border = 'dashed 1px'
self.widg_box_utils.right = '100px'
self.widg_box_utils.layout.max_width = '700px'
container = widgets.VBox([
self.box_feat, self.fig,
self.widg_plotutils_button,
self.widg_box_viewers,
self.widg_box_utils
])
display(container)
def plot_appearance(self):
def instantiate_widgets(self):
box = widgets.VBox([widgets.HBox([self.widg_markersize, self.widg_crosssize]),
widgets.HBox([self.widg_linewidth, self.widg_linestyle]),
self.widg_featx = widgets.Dropdown(
description='x-axis',
options=self.features,
value=self.features[0]
)
self.widg_featy = widgets.Dropdown(
description='y-axis',
options=self.features,
value=self.features[1]
)
self.widg_featmarker = widgets.Dropdown(
description="Marker",
options=['Default size'] + self.features,
value='Default size',
)
self.widg_featcolor = widgets.Dropdown(
description='Color',
options=['Default color'] + self.features,
value='Default color'
)
self.widg_gradient = widgets.Dropdown(
description='-gradient',
options=self.gradient_list,
value='Grey scale',
layout=widgets.Layout(width='150px', right='20px')
)
self.widg_compound_text_l = widgets.Combobox(
placeholder='...',
description='Compound:',
options=self.compounds_list,
disabled=False,
layout=widgets.Layout(width='200px')
)
self.widg_compound_text_r = widgets.Combobox(
placeholder='...',
description='Compound:',
options=self.compounds_list,
disabled=False,
layout=widgets.Layout(width='200px')
)
self.widg_display_button_l = widgets.Button(
description="Display",
layout=widgets.Layout(width='100px')
)
self.widg_display_button_r = widgets.Button(
description="Display",
layout=widgets.Layout(width='100px')
)
self.widg_checkbox_l = widgets.Checkbox(
value=True,
indent=False,
layout=widgets.Layout(width='50px')
)
self.widg_checkbox_r = widgets.Checkbox(
value=False,
indent=False,
layout=widgets.Layout(width='50px'),
)
self.widg_markersize = widgets.BoundedIntText(
placeholder=str(self.marker_size),
description='Marker size',
value=str(self.marker_size),
layout=widgets.Layout(left='30px', width='200px')
)
self.widg_crosssize = widgets.BoundedIntText(
placeholder=str(self.cross_size),
description='Cross size',
value=str(self.cross_size),
layout=widgets.Layout(left='30px', width='200px')
)
self.widg_fontsize = widgets.BoundedIntText(
placeholder=str(self.font_size),
description='Font size',
value=str(self.font_size),
layout = widgets.Layout(left='30px', width='200px')
)
self.widg_linewidth = widgets.BoundedIntText(
placeholder=str(self.line_width),
description='Line width',
value=str(self.line_width),
layout = widgets.Layout(left='30px', width='200px')
)
self.widg_linestyle = widgets.Dropdown(
options=self.line_styles,
description='Line style',
value=self.line_styles[0],
layout=widgets.Layout(left='30px', width='200px')
)
self.widg_fontfamily = widgets.Dropdown(
options=self.font_families,
description='Font family',
value=self.font_families[0],
layout=widgets.Layout(left='30px', width='200px')
)
self.widg_bgcolor = widgets.Text(
placeholder=str(self.bg_color),
description='Background',
value=str(self.bg_color),
layout=widgets.Layout(left='30px', width='200px'),
)
self.widg_rscolor = widgets.Text(
placeholder=str(self.rs_color),
description='RS color',
value=str(self.rs_color),
layout=widgets.Layout(left='30px', width='200px'),
)
self.widg_zbcolor = widgets.Text(
placeholder=str(self.zb_color),
description='ZB color',
value=str(self.zb_color),
layout=widgets.Layout(left='30px', width='200px'),
)
self.widg_rsmarkersymbol = widgets.Dropdown(
description='RS symbol',
options=self.symbols,
value=self.marker_symbol_RS,
layout=widgets.Layout(left='30px', width='200px')
)
self.widg_zbmarkersymbol = widgets.Dropdown(
description='ZB symbol',
options=self.symbols,
value=self.marker_symbol_ZB,
layout=widgets.Layout(left='30px', width='200px')
)
self.widg_bgtoggle_button = widgets.Button(
description='Toggle on/off background',
layout=widgets.Layout(left='50px', width='200px'),
)
self.widg_updatecolor_button = widgets.Button(
description='Update colors',
layout=widgets.Layout(left='50px', width='200px')
)
self.widg_reset_button = widgets.Button(
description='Reset symbols',
layout=widgets.Layout(left='50px',width='200px')
)
self.widg_plot_name = widgets.Text(
placeholder='plot',
value='plot',
description='Name',
layout=widgets.Layout(width='300px')
)
self.widg_plot_format = widgets.Text(
placeholder='png',
value='png',
description='Format',
layout=widgets.Layout(width='150px')
)
self.widg_scale = widgets.Text(
placeholder='1',
value='1',
description="Scale",
layout=widgets.Layout(width='150px')
)
self.widg_print_button = widgets.Button(
description='Print',
layout=widgets.Layout(left='50px', width='600px')
)
self.widg_print_out = widgets.Output(
layout=widgets.Layout(left='150px', width='400px')
)
self.widg_printdescription = widgets.Label(
value="Click 'Print' to export the plot in the desired format.",
layout=widgets.Layout(left='50px', width='640px')
)
self.widg_printdescription2 = widgets.Label(
value="The resolution of the image can be increased by increasing the 'Scale' value.",
layout = widgets.Layout(left='50px', width='640px')
)
self.widg_featuredescription = widgets.Label(
value="The dropdown menus select the features to visualize."
)
self.widg_description = widgets.Label(
value='Tick the box next to the cross symbols in order to choose which windows visualizes the next '
'structure selected in the map above.'
)
self.widg_colordescription = widgets.Label(
value='Colors in the boxes below can be written as a text string, i.e. red, '
'green,..., or in a rgb/a, hex format. ',
layout=widgets.Layout(left='50px', width='640px')
)
self.widg_colordescription2 = widgets.Label(
value="After modifying a specific field, click on the 'Update colors' button to display the changes in "
"the plot.",
layout=widgets.Layout(left='50px', width='640px')
)
self.widg_plotutils_button = widgets.Button(
description='For a high-quality print of the plot, click to access the plot appearance utils',
layout=widgets.Layout(width='600px')
)
self.widg_box_utils = widgets.VBox([widgets.HBox([self.widg_markersize, self.widg_crosssize,
self.widg_rsmarkersymbol]),
widgets.HBox([self.widg_linewidth, self.widg_linestyle,
self.widg_zbmarkersymbol]),
widgets.HBox([self.widg_fontsize, self.widg_fontfamily]),
self.widg_colordescription, self.widg_colordescription2,
widgets.HBox([self.widg_rscolor, self.widg_zbcolor]),
widgets.HBox([self.widg_bgtoggle_button, self.widg_bgcolor]),
widgets.HBox([self.widg_updatecolor_button, self.widg_reset_button])])
widgets.HBox([self.widg_rscolor, self.widg_zbcolor, self.widg_bgcolor]),
widgets.HBox([self.widg_bgtoggle_button,self.widg_updatecolor_button,
self.widg_reset_button]),
self.widg_printdescription, self.widg_printdescription2,
widgets.HBox([self.widg_plot_name, self.widg_plot_format, self.widg_scale]),
self.widg_print_button, self.widg_print_out,
])
display(box)
file1 = open("./assets/compressed_sensing/cross.png", "rb")
image1 = file1.read()
self.widg_img1 = widgets.Image(
value=image1,
format='png',
width=30,
height=30,
)
file2 = open("./assets/compressed_sensing/cross2.png", "rb")
image2 = file2.read()
self.widg_img2 = widgets.Image(
value=image2,
format='png',
width=30,
height=30,
)
self.output_l = widgets.Output()
self.output_r = widgets.Output()
self.box_feat = widgets.HBox([widgets.VBox([self.widg_featx, self.widg_featy]),
widgets.VBox([self.widg_featmarker,
widgets.HBox([self.widg_featcolor, self.widg_gradient])
])
])
self.widg_box_viewers = widgets.VBox([self.widg_description, widgets.HBox([
widgets.VBox([
widgets.HBox([self.widg_compound_text_l, self.widg_display_button_l,
self.widg_img1, self.widg_checkbox_l]),
self.output_l]),
widgets.VBox(
[widgets.HBox([self.widg_compound_text_r, self.widg_display_button_r,
self.widg_img2, self.widg_checkbox_r]),
self.output_r])
])])
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