# Source code for masci_tools.vis.kkr_plot_shapefun

```###############################################################################
# Copyright (c), 2018 Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany.    #
# This file is part of the Masci-tools package.                               #
# (Material science tools)                                                    #
#                                                                             #
# The code is hosted on GitHub at https://github.com/judftteam/masci-tools    #
# For further information on the license, see the LICENSE.txt file            #
#                                                                             #
###############################################################################
"""
Tool to visualize the KKR shapefunctions
"""

from typing import Optional

[docs]def plot_shapefun(pos, out, mode):
"""
Creates a simple matplotlib image to show the shapefunctions given it's positions in the unit cell, the atoms's vertices in `ut` and the plotting mode

:author: Philipp Ruessmann

:param pos: positions of the centers of the cells
:param verts: array of vertices of the shapefunction (outlines of shapes)
:param mode: 'all' or 'single' determines whether or not all shapes are combined in a single figure or plotted as individual figures

:returns ax: return the axis in which the plot was done (useful to pass to 'change_zoom' and 'zoom_in' functions of this module
"""
import matplotlib.pyplot as plt
from mpl_toolkits.mplot3d import Axes3D
from numpy import array, shape

if mode == 'all':
fig = plt.figure()

Natm = len(pos)

for j in range(1, Natm + 1):
if mode == 'single':
fig = plt.figure()
for i in list(out.keys()):
if i == j:
linecolor = 'r'
if j in [2, 3, 6, 7]:
linecolor = 'b'
d = array(out[i])
if len(shape(pos)) > 1 and len(pos) > 2 and mode == 'all':
dx, dy, dz = pos[j - 1, 0], pos[j - 1, 1], pos[j - 1, 2]
else:
dx, dy, dz = 0, 0, 0
ax.plot(d[:, 0] + dx, d[:, 1] + dy, d[:, 2] + dz, linecolor)

if mode == 'all':
xy_scale = 1
scale = 1
ax.set_xlim(-scale * xy_scale, scale * xy_scale)
ax.set_ylim(-scale * xy_scale, scale * xy_scale)
ax.set_zlim(-scale, scale)

return ax

[docs]def change_zoom(ax, zoom_range: float, center: Optional[list] = None) -> None:
"""
Change the zoom of a 3d plot

:author: Philipp Ruessmann

:param ax: axis which is zoomed
:param zoom_range: range to which the image is zoomed, total range from center-zoom_range to center+zoom_range
:param center: center of the zoomed region (optional, defaults to origin)
"""
if center is None:
center = [0., 0., 0.]
ax.set_xlim(center - zoom_range, center + zoom_range)
ax.set_ylim(center - zoom_range, center + zoom_range)
ax.set_zlim(center - zoom_range, center + zoom_range)

[docs]def zoom_in(ax, atm, pos, zoom_range=10):
"""
Zoom into shapefun of a single atom

:author: Philipp Ruessmann

:param ax: axis in which shapefun plot is found
:param atm: atom index whose shapefunction is zoomed
:param pos: array of positions of centers of the shapes (needed to shift center of zommed region to correct atom
:param zoom_range: range of the zoomed region (optional, defaults to 10)
"""
center = pos[atm - 1]
print('zoom in to atom', atm, ':', center)
change_zoom(ax, zoom_range, center)
```