aim2dat.plots.partial_charges¶

Module to plot the partial charges.

Module Contents¶

Classes¶

class aim2dat.plots.partial_charges.PartialChargesPlot(custom_linestyles=['solid'], pc_plot_type='scatter', pc_plot_order=[], **kwargs)[source]¶

Bases: aim2dat.plots.base_plot._BasePlot

Plot the partial charges.

Overview

Properties¶

backend	used backend library to plot the data. Supported values are "matplotlib" and
custom_alpha	Alpha value(s) controlling the opacity of plot elements.
custom_colors	Colors used in the plot.
custom_hatch	Hatch value(s) controlling the hatch of plot elements.
custom_linestyles	Line styles used in the plot (This feature is not supported by all plot
custom_linewidths	Line widths used in the plot (This feature is not supported by all plot
custom_markers	Marker types used in the plot (This feature is not supported by all plot
custom_xticklabels	List of labels for the ticks on the x-axis.
custom_xticks	List of values to set ticks on the x-axis.
custom_yticklabels	List of labels for the ticks on the y-axis.
custom_yticks	List of values to set ticks on the y-axis.
data_labels	List of labels for all data sets.
equal_aspect_ratio	Set equal aspect ratio of the plot(s).
legend_bbox_to_anchor	Shift between box and anchor. The default value is (1, 1).
legend_loc	Location of the legend. The default value is 1.
legend_ncol	Columns of the legend (only supported for the matplotlib backend).
legend_sort_entries	Sort entries of the legend.
pc_plot_order	List of plot assignments to order the plotted data.
pc_plot_type	plot type of the partial charge data sets,
plot_grid	Whether to draw a grid in the plot. The default value is False.
ratio	Length-to-width ratio of the plot given as a tuple of two numbers.
show_colorbar	Show colorbar (not supported by all plots).
show_grid	Whether to draw a grid in the plot. The default value is False.
show_legend	Show legend. The default value is False.
show_plot	Show plot. The default value is False.
store_path	Path of the folder to store the plot. The default value is ./.
store_plot	Store plot. The default value is False.
style_sheet	Custom matplotlib style sheet.
subplot_adjust	Keyword arguments for the matplotlib subplots_adjust function.
subplot_align_ylabels	Align y label of plot. The default value is False.
subplot_gridspec	Grid spec values.
subplot_hspace	Vertical spacing between the subplots.
subplot_ncols	Number of columns. The default value is 1.
subplot_nrows	Number of rows. The default value is 2.
subplot_share_colorbar	Use one common colorbar for all subplots.
subplot_share_legend	Merge legend items of all subplots.
subplot_sharex	Share the x-axis of subplots located in the same column.
subplot_sharey	Share the y-axis of subplots located in the same row.
subplot_sup_title	Title of the whole figure.
subplot_sup_x_label	x-label of the whole figure.
subplot_sup_y_label	y-label of the whole figure.
subplot_tight_layout	Tight layout of plot. The default value is False.
subplot_wspace	Horizontal spacing between the subplots.
x_label	Label of the x-axis. If None is given no label will be shown. The
x_range	Range of the x-axis. The default value is None.
y_label	Label of the y-axis. If None is given no label will be shown. The
y_range	Range of the y-axis. The default value is None.

Methods¶

auto_set_axis_properties(set_x_label, set_y_label)	Whether the axis labels and other axis properties are auto-generated.
create_default_gridspec(nrows, ncols, nplots, heights, widths, center_last_row)	Create default grid for multiple plots.
import_from_aiida_list(data_label, pcdata, plot_label, x_label, custom_kind_dict)	Import partial charges.
import_partial_charges(data_label, partial_charges, valence_electrons, plot_label, x_label, custom_kind_dict)	Import partial charges.
plot(data_labels, plot_title, plot_name, subplot_assignment)	Plot the data sets.
reset_gridspec()	Reset gridspec settings.
return_data_labels()	Return the labels of all data sets.

property backend¶

used backend library to plot the data. Supported values are "matplotlib" and "plotly".

Type:¶

str

property custom_alpha¶

Alpha value(s) controlling the opacity of plot elements.

Type:¶

float, list or tuple

property custom_colors¶

Colors used in the plot.

Type:¶

list or tuple

property custom_hatch¶

Hatch value(s) controlling the hatch of plot elements.

Type:¶

float, list or tuple

property custom_linestyles¶

Line styles used in the plot (This feature is not supported by all plot types).

Type:¶

list or tuple

property custom_linewidths¶

Line widths used in the plot (This feature is not supported by all plot types).

Type:¶

list or tuple

property custom_markers¶

Marker types used in the plot (This feature is not supported by all plot types).

Type:¶

list or tuple

property custom_xticklabels¶

List of labels for the ticks on the x-axis.

Type:¶

list

property custom_xticks¶

List of values to set ticks on the x-axis.

Type:¶

list

property custom_yticklabels¶

List of labels for the ticks on the y-axis.

Type:¶

list

property custom_yticks¶

List of values to set ticks on the y-axis.

Type:¶

list

property data_labels¶

List of labels for all data sets.

Type:¶

list

property equal_aspect_ratio¶

Set equal aspect ratio of the plot(s).

Type:¶

bool

property legend_bbox_to_anchor¶

Shift between box and anchor. The default value is (1, 1).

Type:¶

tuple or list

property legend_loc¶

Location of the legend. The default value is 1.

Type:¶

int

property legend_ncol¶

Columns of the legend (only supported for the matplotlib backend).

Type:¶

int

property legend_sort_entries¶

Sort entries of the legend.

Type:¶

bool

property pc_plot_order¶

List of plot assignments to order the plotted data.

Type:¶

list

property pc_plot_type¶

plot type of the partial charge data sets, supported options are 'scatter', 'bar'.

Type:¶

str

property plot_grid¶

Whether to draw a grid in the plot. The default value is False.

Type:¶

bool

property ratio¶

Length-to-width ratio of the plot given as a tuple of two numbers.

Type:¶

tuple or list

property show_colorbar¶

Show colorbar (not supported by all plots).

Type:¶

bool

property show_grid¶

Whether to draw a grid in the plot. The default value is False.

Type:¶

bool

property show_legend¶

Show legend. The default value is False.

Type:¶

bool

property show_plot¶

Show plot. The default value is False.

Type:¶

bool

property store_path¶

Path of the folder to store the plot. The default value is ./.

Type:¶

str

property store_plot¶

Store plot. The default value is False.

Type:¶

bool

property style_sheet¶

Custom matplotlib style sheet.

Type:¶

str

property subplot_adjust¶

Keyword arguments for the matplotlib subplots_adjust function.

Type:¶

dict

property subplot_align_ylabels¶

Align y label of plot. The default value is False.

Type:¶

bool

property subplot_gridspec¶

Grid spec values.

Type:¶

list or tuple

property subplot_hspace¶

Vertical spacing between the subplots.

Type:¶

float

property subplot_ncols¶

Number of columns. The default value is 1.

Type:¶

int

property subplot_nrows¶

Number of rows. The default value is 2.

Type:¶

int

property subplot_share_colorbar¶

Use one common colorbar for all subplots.

Type:¶

bool

property subplot_share_legend¶

Merge legend items of all subplots.

Type:¶

bool

property subplot_sharex¶

Share the x-axis of subplots located in the same column.

Type:¶

bool

property subplot_sharey¶

Share the y-axis of subplots located in the same row.

Type:¶

bool

property subplot_sup_title¶

Title of the whole figure.

Type:¶

str

property subplot_sup_x_label¶

x-label of the whole figure.

Type:¶

str

property subplot_sup_y_label¶

y-label of the whole figure.

Type:¶

str

property subplot_tight_layout¶

Tight layout of plot. The default value is False.

Type:¶

bool

property subplot_wspace¶

Horizontal spacing between the subplots.

Type:¶

float

property x_label¶

Label of the x-axis. If None is given no label will be shown. The default value is None.

Type:¶

str or None

property x_range¶

Range of the x-axis. The default value is None.

Type:¶

tuple or list

property y_label¶

Label of the y-axis. If None is given no label will be shown. The default value is None.

Type:¶

str or None

property y_range¶

Range of the y-axis. The default value is None.

Type:¶

tuple or list

auto_set_axis_properties(set_x_label=True, set_y_label=True)¶

Whether the axis labels and other axis properties are auto-generated.

Parameters:¶

• set_x_label (bool) – Set x-axis label automatically.

• set_y_label (bool) – Set y-axis label automatically.

create_default_gridspec(nrows, ncols, nplots, heights=1, widths=1, center_last_row=True)¶

Create default grid for multiple plots.

Parameters:¶

• nrows (Int) – Number of rows.

• ncols (int) – Number columns.

• nplots (int) – Number of subplots.

• heights (int (optional)) – Height of subplots.

• widths (int (optional)) – Width of subplots.

• center_last_row (bool (optional)) – Center the plots of the last row.

import_from_aiida_list(data_label, pcdata, plot_label, x_label, custom_kind_dict=None)[source]¶

Import partial charges.

Parameters:¶

• data_label (str) – Internal label of the data set.

• pcdata (aiida.orm.list) – AiiDA data node containing the partial charges as list of dictionaries.

• plot_label (str) – Label in legend on how to plot data.

• x_label (str) – Label on x axes to sort data.

• custom_kind_dict (dict or None (optional)) – Group the partial charges by taking the average value and put custom labels, e.g. {"label_1": [0, 1, 2], "label_2": [[3, 4], [5]]}. In case a nested list is given as a value the sum of the average value(s) is calculated.

import_partial_charges(data_label, partial_charges, valence_electrons, plot_label, x_label, custom_kind_dict=None)[source]¶

Import partial charges.

Parameters:¶

• data_label (str) – Internal label of the data set.

• partial_charges (list of dict) – List of dict containing elements and populations, e.g. [{"element": "H", "population": 0.9}, {"element": "O", "population": 7.4}]

• valence_electrons (dict) – Valence electrons used for each element to calculate partial charges.

• plot_label (str) – Label in legend on how to plot data.

• x_label (str) – Label on x axes to sort data.

• custom_kind_dict (dict or None (optional)) – Group the partial charges by taking the average value and put custom labels, e.g. {"label_1": [0, 1, 2], "label_2": [[3, 4], [5]]}. In case a nested list is given as a value the sum of the average value(s) is calculated.

plot(data_labels, plot_title=None, plot_name='plot.png', subplot_assignment=None)¶

Plot the data sets.

Parameters:¶

• data_labels (list or str) – List of data labels of the data sets that are plotted or in case only one data set is plotted a string.

• plot_title (list or str (optional)) – Title of the plots or subplots.

• plot_name (str (optional)) – The file name of the plot.

• subplot_assignment (list or None (optional)) – Assignment of the data sets to individual subplots.

Returns:¶

fig (matplotlib.pyplot.figure or plotly.graph_objects.Figure) – Figure object of the plot.

reset_gridspec()¶

Reset gridspec settings.

return_data_labels()¶

Return the labels of all data sets.

Returns:¶

data_labels (list) – List of the labels of all data sets.