diff --git a/descriptor_role/visualizer.py b/descriptor_role/visualizer.py
index 56945fde9c95858b2897afc1f44c224179c99edf..673027d96b9e60846f776a8c35b264dcf69a0b1f 100644
--- a/descriptor_role/visualizer.py
+++ b/descriptor_role/visualizer.py
@@ -6,6 +6,7 @@ from IPython.display import display, HTML, FileLink
import os
import pandas as pd
+
class Visualizer:
def __init__(self, df, sisso, feat_space):
@@ -46,18 +47,18 @@ class Visualizer:
self.sisso = sisso
self.feat_space = feat_space
self.total_features = sisso.n_dim
- self.feat_val_list = [feat.value for feat in sisso.models[sisso.n_dim-1][0].feats]
- self.features = [str(feat) for feat in sisso.models[sisso.n_dim-1][0].feats]
+ self.feat_val_list = [feat.value for feat in sisso.models[sisso.n_dim - 1][0].feats]
+ self.features = [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 = 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.coefficients = 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'
@@ -170,7 +171,7 @@ class Visualizer:
self.scatter_RS = self.fig.data[0]
self.scatter_ZB = self.fig.data[1]
self.scatter_line = self.fig.data[2]
- if (self.total_features==2):
+ if self.total_features == 2:
self.scatter_line.visible = True
self.update_markers()
@@ -187,7 +188,8 @@ class Visualizer:
else:
# 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]
+ 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):
@@ -246,7 +248,7 @@ class Visualizer:
self.RS_sizes = sizes_RS
self.ZB_sizes = sizes_ZB
- def make_colors(self, feature):
+ def make_colors(self, feature, gradient):
if feature == 'Default color':
@@ -257,20 +259,70 @@ class Visualizer:
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)
- 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 == '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
+
+ if gradient == 'Red scale':
+ for i, e in enumerate(shade_RS):
+ value = 255 * (0.7 - e)
+ string = 'rgb(' + str(value) + "," + str(0) + "," + str(0) + ')'
+ self.RS_colors[i] = string
+ for i, e in enumerate(shade_ZB):
+ value = 255 * (0.7 - e)
+ string = 'rgb(' + str(value) + "," + str(0) + "," + str(0) + ')'
+ self.ZB_colors[i] = string
+
+ if gradient == 'Blue scale':
+ for i, e in enumerate(shade_RS):
+ value = 255 * (0.7 - e)
+ string = 'rgb(' + str(0) + "," + str(0) + "," + str(value) + ')'
+ self.RS_colors[i] = string
+ for i, e in enumerate(shade_ZB):
+ value = 255 * (0.7 - e)
+ string = 'rgb(' + str(0) + "," + str(0) + "," + str(value) + ')'
+ self.ZB_colors[i] = string
+
+ if gradient == 'Green scale':
+ for i, e in enumerate(shade_RS):
+ value = 255 * (0.7 - e)
+ string = 'rgb(' + str(0) + "," + str(value) + "," + str(0) + ')'
+ self.RS_colors[i] = string
+ for i, e in enumerate(shade_ZB):
+ value = 255 * (0.7 - e)
+ string = 'rgb(' + str(0) + "," + str(value) + "," + str(0) + ')'
+ self.ZB_colors[i] = string
def handle_xfeat_change(self, change):
# changes the feature plotted on the x-axis
@@ -311,7 +363,17 @@ class Visualizer:
self.update_markers()
def handle_colorfeat_change(self, change):
- self.make_colors(feature=change.new)
+ 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):
@@ -319,7 +381,7 @@ class Visualizer:
# 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.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.widg_compound_text_l.value]['Structure'].values[0]
self.viewer_l.script(
"load data/descriptor_role/structures/" + structure_l + "_structures/"
+ self.widg_compound_text_l.value + ".xyz")
@@ -353,7 +415,7 @@ class Visualizer:
# 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.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.widg_compound_text_r.value]['Structure'].values[0]
self.viewer_r.script(
"load data/descriptor_role/structures/" + structure_r + "_structures/"
+ self.widg_compound_text_r.value + ".xyz")
@@ -384,25 +446,26 @@ class Visualizer:
def updatecolor_button_clicked(self, button):
- 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:
+ if self.widg_featcolor.value == 'Default color':
try:
- self.fig.update_layout(plot_bgcolor=self.widg_bgcolor.value)
- self.bg_color = self.widg_bgcolor.value
+ 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
def handle_fontfamily_change(self, change):
@@ -498,12 +561,14 @@ class Visualizer:
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(270, -1, -1):
+ self.widg_box_viewers.layout.top = str(i) + 'px'
self.widg_box_utils.layout.bottom = '0px'
- self.widg_box_viewers.layout.top = '0px'
else:
- self.widg_box_utils.layout.visibility = 'visible'
+ for i in range(271):
+ self.widg_box_viewers.layout.top = str(i) + 'px'
self.widg_box_utils.layout.bottom = '400px'
- self.widg_box_viewers.layout.top = '320px'
+ self.widg_box_utils.layout.visibility = 'visible'
def handle_checkbox_l(self, change):
if change.new:
@@ -630,6 +695,7 @@ class Visualizer:
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)
@@ -659,6 +725,7 @@ class Visualizer:
display(self.viewer_r)
self.widg_box_utils.layout.visibility = 'hidden'
+ self.widg_gradient.layout.visibility = 'hidden'
box_print = widgets.VBox([self.widg_printdescription,
widgets.HBox([self.widg_empty, self.widg_print_button, self.widg_print_out]),
widgets.HBox([self.widg_plot_name, self.widg_plot_format, self.widg_scale])])
@@ -666,7 +733,9 @@ class Visualizer:
box_print.layout.max_width = '750px'
box_feat = widgets.HBox([widgets.VBox([self.widg_featx, self.widg_featy]),
- widgets.VBox([self.widg_featmarker, self.widg_featcolor])
+ widgets.VBox([self.widg_featmarker,
+ widgets.HBox([self.widg_featcolor, self.widg_gradient])
+ ])
])
box_print.layout.height = '110px'
@@ -677,7 +746,7 @@ class Visualizer:
self.widg_box_utils.layout.border = 'dashed 1px'
self.widg_box_utils.right = '100px'
- self.widg_box_utils.layout.max_width = '750px'
+ self.widg_box_utils.layout.max_width = '700px'
container = widgets.VBox([box_print, box_feat, self.fig,
self.widg_plotutils_button,
@@ -709,6 +778,17 @@ class Visualizer:
options=['Default color'] + self.features,
value='Default color'
)
+ self.widg_gradient = widgets.Dropdown(
+ description='-gradient',
+ options=['Grey scale',
+ 'Purple scale',
+ 'Turquoise scale',
+ 'Red scale',
+ 'Blue scale',
+ 'Green scale'],
+ value='Grey scale',
+ layout=widgets.Layout(width='150px', right='20px')
+ )
self.widg_compound_text_l = widgets.Combobox(
placeholder='...',
description='Compound:',
@@ -744,69 +824,82 @@ class Visualizer:
self.widg_markersize = widgets.BoundedIntText(
placeholder=str(self.marker_size),
description='Marker size',
- value=str(self.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)
+ 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)
+ 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)
+ 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]
- )
- self.widg_bgtoggle_button = widgets.Button(
- description='Toggle on/off background',
- layout=widgets.Layout(width='300px'),
+ value=self.font_families[0],
+ layout=widgets.Layout(left='30px', width='200px')
)
+
self.widg_bgcolor = widgets.Text(
placeholder=str(self.bg_color),
- description='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
+ 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
+ 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(width='150px')
+ layout=widgets.Layout(left='50px', width='200px')
)
self.widg_reset_button = widgets.Button(
description='Reset symbols',
- layout=widgets.Layout(width='150px')
+ layout=widgets.Layout(left='50px',width='200px')
)
self.widg_plot_name = widgets.Text(
placeholder='plot',
@@ -839,7 +932,7 @@ class Visualizer:
value="Click 'Print' to export the plot in the desired format. The resolution of the image can be increased"
" by increasing the 'Scale' value."
)
- self.widg_featuredescription = widgets.Label(
+ self.widg_featuredescription = widgets.Label(
value="The dropdown menus select the features to visualize."
)
self.widg_description = widgets.Label(
@@ -847,12 +940,15 @@ class Visualizer:
'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. '
+ 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."
+ "the plot.",
+ layout=widgets.Layout(left='50px', width='640px')
)
self.widg_printdescription = widgets.Label(
value="Click 'Print' to export the plot in the desired format. The resolution of the image can be increased"
@@ -862,14 +958,16 @@ class Visualizer:
description='Toggle on/off the plot appearance utils',
layout=widgets.Layout(width='600px')
)
- self.widg_box_utils = widgets.VBox([widgets.HBox([self.widg_markersize, self.widg_crosssize]),
- widgets.HBox([self.widg_linewidth, self.widg_linestyle]),
- widgets.HBox([self.widg_fontsize, self.widg_fontfamily]),
- widgets.HBox([self.widg_rsmarkersymbol, self.widg_zbmarkersymbol]),
- 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])])
+ 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, self.widg_bgcolor]),
+ widgets.HBox([self.widg_bgtoggle_button,self.widg_updatecolor_button,
+ self.widg_reset_button])
+ ])
file1 = open("./assets/descriptor_role/cross.png", "rb")
image1 = file1.read()
@@ -891,15 +989,12 @@ class Visualizer:
self.output_r = widgets.Output()
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])
- ])])
-
-
-
+ 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])
+ ])])