shnitsel.core.plot.pca_biplot

Functions

figax([fig, ax])	Create figure and axes-object if an axes-object is not supplied.
plot_noodleplot(noodle[, hops, fig, ax, c, ...])
plot_noodleplot_lines(noodle[, ax, cmap, cnorm, cscale])
get_loadings(frames)
plot_loadings(ax, loadings)
show_atom_numbers(atXYZ[, charge, covFactor, to2D])
cluster_general(decider, n)
cluster_loadings(loadings[, cutoff])
plot_clusters(loadings, clusters[, ax, labels])
highlight_pairs(mol, pairs)
get_clusters_coords(loadings, atomcomb_clusters)
calc_dist(point)
calc_angle(point)
separate_angles(points[, min_angle])
filter_cluster_coords(coords, n)
extrude(x, y, xmin, xmax, ymin, ymax)
mpl_imshow_png(ax, png, **imshow_kws)
plot_clusters2(ax, loadings, clusters, mol[, ...])
plot_clusters3(loadings, clusters[, ax, labels, axs, mol])
get_mask(angles, theta1, theta2[, seam])
circbins(angles[, nbins, center])
plot_bin_edges(angles, radii, bins, edges, picks, ax, ...)
pick_clusters(frames, nbins)
binning_with_min_entries(nbins, angles, center, radii)

Module Contents

figax(fig=None, ax=None)

Create figure and axes-object if an axes-object is not supplied.

Parameters:

• fig (matplotlib.figure.Figure | matplotlib.figure.SubFigure | None)

• ax (matplotlib.axes.Axes | None)

Return type:

tuple[matplotlib.figure.Figure | matplotlib.figure.SubFigure, matplotlib.axes.Axes]

plot_noodleplot(noodle, hops=None, fig=None, ax=None, c=None, colorbar_label=None, cmap=None, cnorm=None, cscale=None, noodle_kws=None, hops_kws=None)

Return type:

matplotlib.axes.Axes

plot_noodleplot_lines(noodle, ax=None, cmap=None, cnorm=None, cscale=None)

get_loadings(frames)

plot_loadings(ax, loadings)

show_atom_numbers(atXYZ, charge=None, covFactor=1.5, to2D=True)

cluster_general(decider, n)

cluster_loadings(loadings, cutoff=0.05)

Parameters:

loadings (xarray.DataArray)

plot_clusters(loadings, clusters, ax=None, labels=None)

highlight_pairs(mol, pairs)

get_clusters_coords(loadings, atomcomb_clusters)

calc_dist(point)

calc_angle(point)

separate_angles(points, min_angle=10)

filter_cluster_coords(coords, n)

extrude(x, y, xmin, xmax, ymin, ymax)

mpl_imshow_png(ax, png, **imshow_kws)

plot_clusters2(ax, loadings, clusters, mol, min_angle=10, inset_scale=1, show_at_most=None)

plot_clusters3(loadings, clusters, ax=None, labels=None, axs=None, mol=None)

get_mask(angles, theta1, theta2, seam=180)

circbins(angles, nbins=4, center=0)

plot_bin_edges(angles, radii, bins, edges, picks, ax, labels)

pick_clusters(frames, nbins)

binning_with_min_entries(nbins, angles, center, radii, min_entries=4, max_attempts=10, return_bins_edges=False)