Source code for masci_tools.vis.kkr_plot_shapefun

# -*- coding: utf-8 -*-
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# Copyright (c), 2018 Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany.    #
#                All rights reserved.                                         #
# 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            #
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[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() ax = fig.add_subplot(111, projection='3d') Natm = len(pos) for j in range(1,Natm+1): if mode=='single': fig = plt.figure() ax = fig.add_subplot(111, projection='3d') for i in out.keys(): if i[0]==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, center=[0,0,0]): """ 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) """ ax.set_xlim(center[0]-zoom_range,center[0]+zoom_range) ax.set_ylim(center[1]-zoom_range,center[1]+zoom_range) ax.set_zlim(center[2]-zoom_range,center[2]+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)