schrodinger.application.desmond.mplchart

get_xy_plot_widget(xvals, *ylists, **kw)

Create a scatter or line chart. The line chart may optionally have error bars associated with it. Multiple series can be plotted by passing in more than one list of y values, i.e. get_xy_plot(x, y1, y2, chart_type='scatter')

The plot is returned in a QFrame widget.

Parameters:

xvals (list) - the x values to plot
ylists (one or more lists) - Each y series to plot should be given as an argument to the function, and each should be the same length as x
err_y (list of lists) - the i'th item of err_y is a list of numerical error bars, one for each item in the i'th y list
chart_type (str) - type of chart to produce
- scatter: scatterplot
- line: line (default)
marker (tuple) - tuple of (symbol, color, size), only used for scatter plots
- symbol (1-character str)
  - s - square ('square', rectangle accepted)
  - o - circle ('circle' accepted)
  - ^ - triangle up ('arrow' accepted)
  - > - triangle right
  - < - triangle left
  - v - triangle down
  - d - diamond ('diamond' accepted)
  - p - pentagon
  - h - hexagon
  - 8 - octagon
  - + - plus ('cross' accepted)
  - x - x
- color (str)
  - black
  - red
  - green
  - blue
  - purple
  - yellow
  - orange
  - violet
  - skyblue
  - gold
  - grey
- size (int)
size (tuple) - (x, y) plot size
x_label (str) - X-axis label
y_label (str) - Y-axis label
x_range (tuple) - (min, max) values for the X-axis
y_range (tuple) - (min, max) values for the Y-axis
color (list) - list of color names to cycle through. See marker:color for some color names.
bg (str) - color name for the plot background. See marker:color for some color names.
legend (list) - list of strings, each item is the name of a y series in the legend
title (str) - the title of the plot
dpi (int) - dots per inch for the plot
fontsize (int or str) - size in points, or one of the following -
- xx-small
- x-small
- small
- medium
- large
- x-large
- xx-large

Returns: QFrame

The QFrame widget that contains the plot

get_xy_plot(xvals, *ylists, **kw)

The plot is saved as an image file, the filename parameter should contain the path to the file to write. filename is written and the value of filename is simply returned.

Parameters:

xvals (list) - the x values to plot
ylists (one or more lists) - Each y series to plot should be given as an argument to the function, and each should be the same length as x
err_y (list of lists) - the i'th item of err_y is a list of numerical error bars, one for each item in the i'th y list
chart_type (str) - type of chart to produce
- scatter: scatterplot
- line: line (default)
marker (tuple) - tuple of (symbol, color, size), only used for scatter plots
- symbol (1-character str)
  - s - square ('square', rectangle accepted)
  - o - circle ('circle' accepted)
  - ^ - triangle up ('arrow' accepted)
  - > - triangle right
  - < - triangle left
  - v - triangle down
  - d - diamond ('diamond' accepted)
  - p - pentagon
  - h - hexagon
  - 8 - octagon
  - + - plus ('cross' accepted)
  - x - x
- color (str)
  - black
  - red
  - green
  - blue
  - purple
  - yellow
  - orange
  - violet
  - skyblue
  - gold
  - grey
- size (int)
size (tuple) - (x, y) plot size
x_label (str) - X-axis label
y_label (str) - Y-axis label
x_range (tuple) - (min, max) values for the X-axis
y_range (tuple) - (min, max) values for the Y-axis
color (list) - list of color names to cycle through. See marker:color for some color names.
bg (str) - color name for the plot background. See marker:color for some color names.
legend (list) - list of strings, each item is the name of a y series in the legend
title (str) - the title of the plot
dpi (int) - dots per inch for the plot
fontsize (int or str) - size in points, or one of the following -
- xx-small
- x-small
- small
- medium
- large
- x-large
- xx-large
filename (str) - The pathway to a file that the image of this plot should be saved in.
format (str) - the image format to save the chart in. Must be a matplotlib-recognized format argument to Figure.savefig(format=nnn). Default is nnn='png'

Returns: filename

The filename the image of the plot was saved into (same string as passed in with the filename keyword).

create_mpl_plot_on_figure(figure, xvals, *ylists, **kw)

Parameters:

figure (matplotlib Figure object) - the Figure object the plot should be created on.
xvals (list) - the x values to plot
ylists (one or more lists) - Each y series to plot should be given as an argument to the function, and each should be the same length as x
err_y (list of lists) - the i'th item of err_y is a list of numerical error bars, one for each item in the i'th y list
chart_type (str) - type of chart to produce
- scatter: scatterplot
- line: line (default)
marker (tuple) - tuple of (symbol, color, size), only used for scatter plots
- symbol (1-character str)
  - s - square ('square', rectangle accepted)
  - o - circle ('circle' accepted)
  - ^ - triangle up ('arrow' accepted)
  - > - triangle right
  - < - triangle left
  - v - triangle down
  - d - diamond ('diamond' accepted)
  - p - pentagon
  - h - hexagon
  - 8 - octagon
  - + - plus ('cross' accepted)
  - x - x
- color (str)
  - black
  - red
  - green
  - blue
  - purple
  - yellow
  - orange
  - violet
  - skyblue
  - gold
  - grey
- size (int)
x_label (str) - X-axis label
y_label (str) - Y-axis label
x_range (tuple) - (min, max) values for the X-axis
y_range (tuple) - (min, max) values for the Y-axis
color (list) - list of color names to cycle through. See marker:color for some color names.
bg (str) - color name for the plot background. See marker:color for some color names.
legend (list) - list of strings, each item is the name of a y series in the legend
title (str) - the title of the plot
fontsize (int or str) - size in points, or one of the following -
- xx-small
- x-small
- small
- medium
- large
- x-large
- xx-large

get_2var_plot(data, **kw)

Create a 2d contour or 3d surface plot.

The plot is saved as an image file, the filename parameter should contain the path to the file to write. filename is written and the value of filename is simply returned.

Parameters:

data (list of tuples) - the (x, y, z) values to plot. List items should be arranged so they are sorted by X and then by Y (so that the Y varies faster than X), and there is a Z value for every X/Y combination.
chart_type (str) - type of chart to produce
- contour: 2d contour
- surface: 3d surface
- wireframe: 3d wireframe surface
size (tuple) - (x, y) plot size
x_label (str) - X-axis label
y_label (str) - Y-axis label
z_label (str) - Z-axis label (surface and wireframe only)
x_range (tuple) - (min, max) values for the X-axis. (contour plots only)
y_range (tuple) - (min, max) values for the Y-axis (contour plots only)
x_reverse (bool) - True if the X axis should be reversed, False (default) if not
y_reverse (bool) - True if the Y axis should be reversed, False (default) if not
z_reverse (bool) - True if the Z axis should be reversed, False (default) if not (surface and wireframe only)
color_map (str) - Name of a matplotlib color map
color_range (tuple) - (min, max) of the color range. Values of min and below will get the minimum color, values of max and above will get the maximum color. Setting all the contour levels with the levels keyword may the be preferred way of accomplishing this.
bg (str) - color name for the plot background.
legend (bool) - True if a colorbar legend that shows the contour levels should be included, False if not (False is default)
legend_format (str) - String format specifier for the colorbar legend. This format is also used for contour labels.
legend_orientation (str) - Either 'vertical' (default) or 'horizontal'
title (str) - the title of the plot
dpi (int) - dots per inch for the plot
fontsize (int or str) - size in points, or one of the following -
- xx-small
- x-small
- small
- medium
- large
- x-large
- xx-large
filename (str) - The pathway to a file that the image of this plot should be saved in.
format (str) - the image format to save the chart in. Must be a matplotlib-recognized format argument to Figure.savefig(format=nnn). Default is nnn='png'
fill (bool) - True if the contours should be filled, False (default) if lines on a white background (contour plots only)
labels (bool) - True (default) if the contour lines should be labeled, False if not (contour plots only)
contours (int) - The number of contour lines to draw (default of 0 indicates that matplotlib should choose the optimal number) (contour plots only)
levels (list) - list of values to place contour lines at (contour plots only)
viewpoint (tuple of 2 float) - (a, b) describing the point of view from which the plot is viewed, where a is the elevation and b is the rotation of the plot. Default is (45, 45). (surface and wireframe only)

Returns: filename

The filename the image of the plot was saved into (same string as passed in with the filename keyword).

create_contour_plot_on_figure(figure, data, **kw)

Create a 2d contour or 3d surface plot.

The plot is saved as an image file, the filename parameter should contain the path to the file to write. filename is written and the value of filename is simply returned.

Parameters:

figure (matplotlib Figure object) - the Figure object the plot should be created on.
data (list of tuples) - the (x, y, z) values to plot. List items should be arranged so they are sorted by X and then by Y (so that the Y varies faster than X), and there is a Z value for every X/Y combination.
x_label (str) - X-axis label
y_label (str) - Y-axis label
x_range (tuple) - (min, max) values for the X-axis
y_range (tuple) - (min, max) values for the Y-axis
type x_reverse: bool
x_reverse - True if the X axis should be reversed, False (default) if not
type y_reverse: bool
y_reverse - True if the Y axis should be reversed, False (default) if not
color_map (str) - Name of a matplotlib color map
color_range (tuple) - (min, max) of the color range. Values of min and below will get the minimum color, values of max and above will get the maximum color. Setting all the contour levels with the levels keyword may the be preferred way of accomplishing this.
bg (str) - color name for the plot background.
legend (bool) - True if a colorbar legend that shows the contour levels should be included, False if not (False is default)
legend_format (str) - String format specifier for the colorbar legend. This format is also used for contour labels.
legend_orientation (str) - Either 'vertical' (default) or 'horizontal'
title (str) - the title of the plot
fontsize (int or str) - size in points, or one of the following -
- xx-small
- x-small
- small
- medium
- large
- x-large
- xx-large
filename (str) - The pathway to a file that the image of this plot should be saved in.
fill (bool) - True if the contours should be filled, False (default) if lines on a white background
labels (bool) - True (default) if the contour lines should be labeled, False if not
contours (int) - The number of contour lines to draw (default of 0 indicates that matplotlib should choose the optimal number)
levels (list) - list of values to place contour lines at

create_surface_on_figure(figure, data, **kw)

Create a 2d contour or 3d surface plot.

The plot is saved as an image file, the filename parameter should contain the path to the file to write. filename is written and the value of filename is simply returned.

Parameters:

figure (matplotlib Figure object) - the Figure object the plot should be created on.
data (list of tuples) - the (x, y, z) values to plot. List items should be arranged so they are sorted by X and then by Y (so that the Y varies faster than X), and there is a Z value for every X/Y combination.
x_label (str) - X-axis label
y_label (str) - Y-axis label
z_label (str) - Y-axis label
x_reverse (bool) - True if the X axis should be reversed, False (default) if not
y_reverse (bool) - True if the Y axis should be reversed, False (default) if not
z_reverse (bool) - True if the Z axis should be reversed, False (default) if not
bg (str) - color name for the plot background.
legend (bool) - True if a colorbar legend that shows the surface levels should be included, False if not (False is default). Surface only.
legend_format (str) - String format specifier for the colorbar legend.
legend_orientation (str) - Either 'vertical' (default) or 'horizontal'
title (str) - the title of the plot
fontsize (int or str) - size in points, or one of the following -
- xx-small
- x-small
- small
- medium
- large
- x-large
- xx-large
viewpoint (tuple of 2 float) - (a, b) describing the point of view from which the plot is viewed, where a is the elevation and b is the rotation of the plot. Default is (45, 45).

COLOR_NAME

Value:

['black',
 'red',
 'green',
 'blue',
 'purple',
 'yellow',
 'orange',
 'violet',
...

MARKER_TRANSLATION

Value:

{'arrow': '^',
 'circle': 'o',
 'cross': '+',
 'diamond': 'd',
 'rectangle': 's',
 'square': 's',
 'x': 'x'}

FONT_SCALINGS

Value:

{'large': 14.4,
 'medium': 12.0,
 'small': 9.996,
 'x-large': 17.28,
 'x-small': 8.328,
 'xx-large': 20.736,
 'xx-small': 6.948}

Module mplchart

_get_home()

prevent_overlapping_x_labels(canvas, axes_number=0)

get_xy_plot_widget(xvals, *ylists, **kw)

get_xy_plot(xvals, *ylists, **kw)

create_mpl_plot_on_figure(figure, xvals, *ylists, **kw)

get_2var_plot(data, **kw)

_get_legend_format(values)

create_contour_plot_on_figure(figure, data, **kw)

create_surface_on_figure(figure, data, **kw)

COLOR_NAME

MARKER_TRANSLATION

FONT_SCALINGS

plot