Usage from Python code

Usage from Python code#

QtDraw and PyVistaWidget can be used from Python code. The following API is avalilable to draw objects.

API in QtDraw#

Application of QtDraw.

This module provides application of QtDraw.

class QtDraw(filename=None, status=None, preference=None)[source]#

Bases: Window

3D drawing tool.

Parameters:

  • filename (str, optional) -- filename.

  • status (dict, optional) -- status.

  • preference (dict, optional) -- preference.

add_bond(direction=None, width=None, color=None, color2=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add bond.

Parameters:

  • direction (str, optional) -- bond direction. (default: [0,0,1])

  • width (float, optional) -- bond width. (default: 0.02)

  • color (str, optional) -- bond color (tail side). (default: silver)

  • color2 (str, optional) -- bond color (head side). (default: silver)

  • cartesian (bool, optional) -- cartesian coordinate for direction ? (default: False)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

  • bond position is at center.

add_box(a1=None, a2=None, a3=None, width=None, edge=None, edge_color=None, wireframe=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add box.

Parameters:

  • a1 (str, optional) -- box a1 vector. (default: [1,0,0])

  • a2 (str, optional) -- box a2 vector. (default: [0,1,0])

  • a3 (str, optional) -- box a3 vector. (default: [0,0,1])

  • width (float, optional) -- edge width. (default: 2.0)

  • edge (bool, optional) -- edge ? (default: True)

  • edge_color (str, optional) -- edge color. (default: black)

  • wireframe (bool, optional) -- wireframe ? (default: False)

  • color (str, optional) -- box color. (default: yellowgreen)

  • cartesian (bool, optional) -- cartesian coordinate for shape ? (default: False)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_caption(caption=None, size=None, bold=None, color=None, position=None, cell=None, name=None, margin=None)[source]#

Add caption.

Parameters:

  • caption (str, optional) -- caption list. (default: [A,B,C])

  • size (int, optional) -- caption size. (default: 18)

  • bold (bool, optional) -- bold ? (default: True)

  • color (str, optional) -- caption color. (default: licorice)

  • position (str, optional) -- position of each caption. (default: [[0,0,0],[1,0,0],[1,1,0]])

  • cell (str, optional) -- cell. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_circle(normal=None, size=None, color=None, width=None, edge=None, edge_color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add circle.

Parameters:

  • normal (str, optional) -- circle normal vector. (default: [0,0,1])

  • size (float, optional) -- circle size. (default: 0.5)

  • color (str, optional) -- circle color. (default: salmon)

  • width (float, optional) -- edge width. (default: 2.0)

  • edge (bool, optional) -- edge ? (default: True)

  • edge_color (str, optional) -- edge color. (default: black)

  • cartesian (bool, optional) -- cartesian coordinate for normal ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_ellipsoid(normal=None, x_size=None, y_size=None, z_size=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add ellipsoid.

Parameters:

  • normal (str, optional) -- ellipsoid normal vector. (default: [0,0,1])

  • x_size (float, optional) -- ellipsoid x size. (default: 0.5)

  • y_size (float, optional) -- ellipsoid y size. (default: 0.4)

  • z_size (float, optional) -- ellipsoid z size. (default: 0.3)

  • color (str, optional) -- ellipsoid color. (default: cornflowerblue)

  • cartesian (bool, optional) -- cartesian coordinate for normal ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_isosurface(data=None, value=None, surface=None, color=None, color_range=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add isosurface.

Parameters:

  • data (str, optional) -- data (file) name for grid data. (default: "")

  • value (str, optional) -- isosurface values. (default: [0.5])

  • surface (str, optional) -- surface value name. (default: "")

  • color (str, optional) -- text color. (default: white)

  • color_range (str, optional) -- color range. (default: [0,1])

  • opacity (float, optional) -- opacity, [0,1]. (default: 0.8)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

  • if filename is tuple, (name, dict), use dict data as name.

add_line(direction=None, width=None, arrow1=None, arrow2=None, tip_R=None, tip_length=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add line.

Parameters:

  • direction (str, optional) -- line direction. (default: [0,0,1])

  • width (float, optional) -- line width. (default: 0.02)

  • arrow1 (bool, optional) -- arrow (tail side) ? (default: False)

  • arrow2 (bool, optional) -- arrow (head side) ? (default: False)

  • tip_R (float, optional) -- arrow tip radius. (default: 2.0)

  • tip_length (float, optional) -- arrow tip length. (default: 0.1)

  • color (str, optional) -- line color. (default: strawberry)

  • cartesian (bool, optional) -- cartesian coordinate for direction ? (default: False)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_mesh(mesh, color=None, style=None, scalars=None, clim=None, show_edges=None, edge_color=None, point_size=None, line_width=None, opacity=None, flip_scalars=False, lighting=None, n_colors=256, interpolate_before_map=None, cmap=None, label=None, reset_camera=None, scalar_bar_args=None, show_scalar_bar=None, multi_colors=False, name=None, texture=None, render_points_as_spheres=None, render_lines_as_tubes=None, smooth_shading=None, split_sharp_edges=None, ambient=None, diffuse=None, specular=None, specular_power=None, nan_color=None, nan_opacity=1.0, culling=None, rgb=None, categories=False, silhouette=None, use_transparency=False, below_color=None, above_color=None, annotations=None, pickable=True, preference='point', log_scale=False, pbr=None, metallic=None, roughness=None, render=True, user_matrix=None, component=None, emissive=None, copy_mesh=False, backface_params=None, show_vertices=None, edge_opacity=None, **kwargs)[source]#

Add any PyVista/VTK mesh or dataset that PyVista can wrap to the scene.

See PyVista manual.

add_orbital(shape=None, surface=None, size=None, range=None, color=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add orbital.

Parameters:

  • shape (str, optional) -- orbital shape polynomial in terms of (x,y,z,r). (default: 3z**2-r**2)

  • surface (str, optional) -- orbital colormap polynomial in terms of (x,y,z,r). (default: "")

  • size (float, optional) -- orbital size. (default: 0.5)

  • range (list, optional) -- plot range of [th,phi]. (default: [[0,180],[0,360]])

  • color (str, optional) -- orbital color or colormap. (default: Wistia)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

  • if surface is "", the same one of shape is used.

  • if size is positive, max. value is equivalent to size.

  • if size is negative, abs. value is scaled by size.

add_plane(normal=None, x_size=None, y_size=None, color=None, width=None, grid=None, grid_color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add plane.

Parameters:

  • normal (str, optional) -- plane normal vector. (default: [0,0,1])

  • x_size (float, optional) -- plane x size. (default: 1.0)

  • y_size (float, optional) -- plane y size. (default: 1.0)

  • color (str, optional) -- plane color. (default: sky)

  • width (float, optional) -- plane grid width. (default: 2.0)

  • grid (bool, optional) -- grid ? (default: False)

  • grid_color (str, optional) -- grid color. (default: black)

  • cartesian (bool, optional) -- cartesian coordinate for normal ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_polygon(point=None, connectivity=None, width=None, edge=None, edge_color=None, wireframe=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add polygon.

Parameters:

  • point (str, optional) -- polygon vertex points. (default: [[0,0,0],[0.8,0,0],[0,0.6,0],[0,0,0.4],[0.6,0.6,0]])

  • connectivity (str, optional) -- connectivity. (default: [[0,1,4,2],[0,1,3],[1,4,3],[2,0,3],[2,3,4]])

  • width (float, optional) -- edge width. (default: 2.0)

  • edge (bool, optional) -- edge ? (default: True)

  • edge_color (str, optional) -- edge color. (default: black)

  • wireframe (bool, optional) -- wireframe ? (default: False)

  • color (str, optional) -- polygon color. (default: aluminum)

  • cartesian (bool, optional) -- cartesian coordinate for shape ? (default: False)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_site(size=None, color=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add site.

Parameters:

  • size (float, optional) -- site size. (default: 0.1)

  • color (str, optional) -- site color. (default: darkseagreen)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_spline(point=None, width=None, n_interp=None, closed=None, natural=None, arrow1=None, arrow2=None, tip_R=None, tip_length=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add spline.

Parameters:

  • point (str, optional) -- spline vertex points. (default: [[0,0,0],[1,0,1],[0,1,2]])

  • width (float, optional) -- spline width. (default: 0.01)

  • n_interp (int, optional) -- spline interpolation points. (default: 500)

  • closed (bool, optional) -- closed curve ? (default: False)

  • natural (bool, optional) -- natural edge ? (default: True)

  • arrow1 (bool, optional) -- arrow (tail side) ? (default: False)

  • arrow2 (bool, optional) -- arrow (head side) ? (default: False)

  • tip_R (float, optional) -- arrow tip radius. (default: 2.0)

  • tip_length (float, optional) -- arrow tip length. (default: 0.1)

  • color (str, optional) -- spline color. (default: banana)

  • cartesian (bool, optional) -- cartesian coordinate for point ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_spline_t(point=None, t_range=None, width=None, n_interp=None, closed=None, natural=None, arrow1=None, arrow2=None, tip_R=None, tip_length=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add spline (parametric).

Parameters:

  • point (str, optional) -- spline function vector in terms of t. (default: [cos(2 pi t), sin(2 pi t), t/2])

  • t_range (str, optional) -- spline t range [t0,t1,dt]. (default: [0,1,0.05])

  • width (float, optional) -- spline width. (default: 0.01)

  • n_interp (int, optional) -- spline interpolation points. (default: 500)

  • closed (bool, optional) -- closed curve ? (default: False)

  • natural (bool, optional) -- natural edge ? (default: True)

  • arrow1 (bool, optional) -- arrow (tail side) ? (default: False)

  • arrow2 (bool, optional) -- arrow (head side) ? (default: False)

  • tip_R (float, optional) -- arrow tip radius. (default: 2.0)

  • tip_length (float, optional) -- arrow tip length. (default: 0.1)

  • color (str, optional) -- splline color. (default: crimson)

  • cartesian (bool, optional) -- cartesian coordinate for point ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_stream(shape=None, vector=None, size=None, range=None, division=None, length=None, width=None, offset=None, abs_scale=None, color=None, component=None, shaft_R=None, tip_R=None, tip_length=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add stream.

Parameters:

  • shape (str, optional) -- shape polynomial on which stream put. (default: 1)

  • vector (str, optional) -- stream polynomials for [x,y,z] components. (default: [x,y,z])

  • size (float, optional) -- shape size. (default: 0.5)

  • range (list, optional) -- plot range of [th,phi]. (default: [[0,180],[0,360]])

  • division (list, optional) -- division of stream of [th,phi]. (default: [9,18])

  • length (float, optional) -- stream arrow size. (default: 0.1)

  • width (float, optional) -- stream arrow width. (default: 0.01)

  • offset (float, optional) -- stream arrow offset. (default: -0.43)

  • abs_scale (bool, optional) -- stream arrow scaled ? (default: False)

  • color (str, optional) -- stream arrow color or colormap. (default: coolwarm)

  • component (str, optional) -- use component or abs, "x/y/z/abs". (default: abs)

  • shaft_R (float, optional) -- shaft radius. (default: 1.0)

  • tip_R (float, optional) -- tip radius. (default: 2.0)

  • tip_length (float, optional) -- tip length. (default: 0.25)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

  • if size is negative, shape is normalized.

add_text2d(caption=None, size=None, color=None, font=None, position=None, name=None)[source]#

Add text 2d.

Parameters:

  • caption (str, optional) -- caption. (default: text)

  • size (int, optional) -- caption size. (default: 8)

  • color (str, optional) -- caption color. (default: licorice)

  • font (str, optional) -- caption font. (default: arial)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

Note

  • if keyword is None, default value is used.

add_text3d(text=None, size=None, view=None, depth=None, offset=None, color=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add text 3d.

Parameters:

  • text (str, optional) -- text. (default: text)

  • size (float, optional) -- text size. (default: 0.3)

  • view (str, optional) -- text viewpoint. (default: [0,0,1])

  • depth (float, optional) -- text depth. (default: 0.2)

  • offset (str, optional) -- text offset. (default: [0,0,0])

  • color (str, optional) -- text color. (default: iron)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_toroid(normal=None, size=None, width=None, x_scale=None, y_scale=None, z_scale=None, ring_shape=None, tube_shape=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add toroid.

Parameters:

  • normal (str, optional) -- toroid normal vector. (default: [0,0,1])

  • size (float, optional) -- toroid size. (default: 0.5)

  • width (float, optional) -- toroid width. (default: 0.15)

  • x_scale (float, optional) -- toroid x scale. (default: 1.0)

  • y_scale (float, optional) -- toroid y scale. (default: 1.0)

  • z_scale (float, optional) -- toroid z scale. (default: 1.0)

  • ring_shape (float, optional) -- toroid ring shape. (default: 0.3)

  • tube_shape (float, optional) -- toroid tube shape. (default: 0.3)

  • color (str, optional) -- toroid color. (default: tan)

  • cartesian (bool, optional) -- cartesian coordinate for normal ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_torus(normal=None, size=None, width=None, color=None, cartesian=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add torus.

Parameters:

  • normal (str, optional) -- torus normal vector. (default: [0,0,1])

  • size (float, optional) -- torus size. (default: 0.5)

  • width (float, optional) -- torus width. (default: 0.15)

  • color (str, optional) -- torus color. (default: cantaloupe)

  • cartesian (bool, optional) -- cartesian coordinate for normal ? (default: True)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

add_vector(direction=None, length=None, width=None, offset=None, color=None, cartesian=None, shaft_R=None, tip_R=None, tip_length=None, opacity=None, position=None, cell=None, name=None, label=None, margin=None)[source]#

Add vector.

Parameters:

  • direction (str, optional) -- vector direction. (default: [0,0,1])

  • length (float, optional) -- vector length. (default: 1.0)

  • width (float, optional) -- vector width. (default: 0.02)

  • offset (float, optional) -- vector offset. (default: -0.43)

  • color (str, optional) -- vector color. (default: orange)

  • cartesian (bool, optional) -- cartesian coordinate for direction ? (default: True)

  • shaft_R (float, optional) -- shaft radius. (default: 1.0)

  • tip_R (float, optional) -- tip radius. (default: 2.0)

  • tip_length (float, optional) -- tip length. (default: 0.25)

  • opacity (float, optional) -- opacity, [0,1]. (default: 1.0)

  • position (str, optional) -- position in cell, [x,y,z]. (default: [0,0,0])

  • cell (str, optional) -- cell, [nx,ny,nz]. (default: [0,0,0])

  • name (str, optional) -- name of group. (default: untitled)

  • label (str, optional) -- label. (default: label)

  • margin (int, optional) -- label margin. (default: 3)

Note

  • if keyword is None, default value is used.

  • if length is negative, norm of direction multiplied by |length| is used.

clear_data()[source]#

Clear data (actor and data).

load(filename)[source]#

Load all info.

Parameters:

filename (str) -- full file name.

mp_add_bond(bond, scale=1.0, color=None, color2=None)[source]#

MultiPie: Add equivalent bonds.

Parameters:

  • bond (str) -- representative bond.

  • scale (float, optional) -- width scale.

  • color (str, optional) -- color.

  • color2 (str, optional) -- color2.

mp_add_bond_samb(tag, scale=1.0)[source]#

MultiPie: Add bond SAMB.

Parameters:

  • tag (str) -- bond SAMB, obtained by mp_create_bond_samb.

  • scale (float, optional) -- width scale.

mp_add_harmonics(tag, site_bond, scale=1.0)[source]#

MultiPie: Add harmonics at equivalent sites or bonds.

Parameters:

  • tag (str) -- harmonics tag, obtained by mp_create_harmonics.

  • site_bond (str) -- representative site or bond.

  • scale (float, optional) -- size scale.

mp_add_hopping(bond, scale=1.0)[source]#

MultiPie: Add hopping bond directions.

Parameters:

  • bond (str) -- representative bond.

  • scale (float, optional) -- length scale.

mp_add_orbital(type, orbital, site_bond, scale=1.0)[source]#

MultiPie: Add orbitals at equivalent sites or bonds.

Parameters:

  • type (str) -- type of orbital, Q/G/T/M.

  • orbital (str) -- orbital in terms of x,y,z,r (cartesian).

  • site_bond (str) -- representative site or bond.

  • scale (float, optional) -- size scale.

mp_add_orbital_samb(lc, scale=1.0)[source]#

MultiPie: Add orbital SAMB.

Parameters:

  • lc (str) -- linear combination of orbital SAMBs, obtained by mp_create_orbital_samb.

  • scale (float, optional) -- size scale.

mp_add_orbital_samb_modulation(mod_list)[source]#

MultiPie: Add orbital SAMB with modulation.

Parameters:

mod_list (str) -- modulation list, "[[tag, coeff, k_vector, cos/sin]]".

mp_add_site(site, scale=1.0, color=None)[source]#

MultiPie: Add equivalent sites.

Parameters:

  • site (str) -- representative site.

  • scale (float, optional) -- size scale.

  • color (str, optional) -- color.

mp_add_site_samb(tag, scale=1.0)[source]#

MultiPie: Add site SAMB.

Parameters:

  • tag (str) -- site SAMB, obtained by mp_create_site_samb.

  • scale (float, optional) -- size scale.

mp_add_vector(type, vector, site_bond, scale=1.0)[source]#

MultiPie: Add vectors at equivalent sites or bonds.

Parameters:

  • type (str) -- type of vector, Q/G/T/M.

  • vector (str) -- vector (cartesian).

  • site_bond (str) -- representative site or bond.

  • scale (float, optional) -- length scale.

mp_add_vector_samb(lc, scale=1.0)[source]#

MultiPie: Add vector SAMB.

Parameters:

  • lc (str) -- linear combination of vector SAMBs, obtained by mp_create_vector_samb.

  • scale (float, optional) -- length scale.

mp_add_vector_samb_modulation(mod_list)[source]#

MultiPie: Add vector SAMB with modulation.

Parameters:

mod_list (str) -- modulation list, "[[tag, coeff, k_vector, cos/sin]]".

mp_create_bond_samb(bond)[source]#

MultiPie: Create bond SAMB.

Parameters:

bond (str) -- representative bond.

Returns:

  • (list) -- list of bond SAMB, [str].

mp_create_harmonics(type, rank)[source]#

MultiPie: Create harmonics list.

Parameters:

  • type (str) -- type of harmonics, Q/G/T/M.

  • rank (int or str) -- rank.

Returns:

  • (list) -- list of harmonics, [str].

mp_create_orbital_samb(type, rank, site_bond)[source]#

MultiPie: Create orbital SAMB.

Parameters:

  • type (str) -- type of orbital, Q/G/T/M.

  • rank (int or str) -- rank.

  • site_bond (str) -- representative site or bond.

Returns:

  • (list) -- list of orbital SAMB, [str].

mp_create_site_samb(site)[source]#

MultiPie: Create site SAMB.

Parameters:

site (str) -- representative site.

Returns:

  • (list) -- list of site SAMB, [str].

mp_create_vector_samb(type, site_bond)[source]#

MultiPie: Create vector SAMB.

Parameters:

  • type (str) -- type of vector, Q/G/T/M.

  • site_bond (str) -- representative site or bond.

Returns:

  • (list) -- list of vector SAMB, [str].

mp_set_group(tag=None)[source]#

MultiPie: Set point/sapce group.

Parameters:

tag (str, optional) -- group tag in Schoenflies notation [default: C1].

plot_orbital_from_data(name, shape, surface=None, size=1.0, point_size=0.03, spherical_plot=False, color='coolwarm', opacity=1.0, position=None)[source]#

Plot orbital from data.

Parameters:

  • name (str) -- plot name.

  • shape (ndarray) -- (x,y,z) orbital shape.

  • surface (ndarray, optional) -- (x,y,z) orbital colormap.

  • size (float, optional) -- orbital size.

  • point_size (float, optional) -- point size.

  • spherical_plot (bool, optional) -- spherical-like plot ?

  • color (str, optional) -- orbital color or colormap.

  • opacity (float, optional) -- opacity, [0,1].

  • position (ndarray) -- position (transformed).

Note

  • if surface is None, the same one of shape is used.

  • if size is positive, max. value is equivalent to size.

  • if size is negative, abs. value is scaled by size.

  • if point_size is None, no point is shown.

  • to remove object, use remove_actor(name).

plot_stream_from_data(name, vector, shape, surface=None, size=1.0, length=0.2, width=0.01, offset=-0.43, abs_scale=False, color='coolwarm', component='abs', spherical_plot=False, shaft_R=1.0, tip_R=2.0, tip_length=0.25, opacity=1.0, position=None)[source]#

Plot stream from data (vectors in cartesian coordinate).

Parameters:

  • name (str) -- object name.

  • vector (ndarray) -- stream vector [vx(x,y,z),vy(x,y,z),vz(x,y,z)] (cartesina).

  • shape (ndarray) -- f(x,y,z) shape on which stream put (cartesian).

  • surface (ndarray, optional) -- (x,y,z) orbital colormap.

  • size (float, optional) -- shape size.

  • length (float, optional) -- stream arrow size.

  • width (float, optional) -- stream arrow width.

  • offset (float, optional) -- stream arrow offest.

  • abs_scale (bool, optional) -- stream arrow scaled ?

  • color (str, optional) -- stream arrow color or colormap.

  • component (str, optional) -- use component or abs, "x/y/z/abs".

  • spherical_plot (bool, optional) -- spherical-like plot ?

  • shaft_R (float, optional) -- shaft radius.

  • tip_R (float, optional) -- tip radius.

  • tip_length (float, optional) -- tip length.

  • opacity (float, optional) -- opacity, [0,1].

  • position (ndarray) -- position (transformed).

Note

  • if size is negative, shape is normalized.

  • to remove object, use remove_actor(name).

remove_actor(actor, reset_camera=False, render=True)[source]#

Remove actor.

Parameters:

  • actor (str, vtk.vtkActor, list or tuple) -- actor name.

  • reset_camera (bool, optional) -- reset camera to show all actors ?

  • render (bool, optional) -- render upon actor removal.

Returns:

  • (bool) -- True if actor is removed.

save(filename)[source]#

save all info.

Parameters:

filename (str) -- full file name.

set_axis(axis_type=None)[source]#

Set axis widget.

Parameters:

axis_type (str, optional) -- axis type, "on/axis/full/off".

Note

  • if axis_type is None, default is used.

set_bar(mode=None)[source]#

Set scalar bar mode.

Parameters:

mode (bool, optional) -- show scalar bar ?

Note

  • if mode is None, default is used.

set_cell(mode=None)[source]#

Set unit cell.

Parameters:

mode (str, optional) -- mode "single/all/off.

Note

  • if mode is None, default is used.

set_clip(mode=None)[source]#

Set clip mode.

Parameters:

mode (bool, optional) -- clip object ?

Note

  • if mode is None, default is used.

set_crystal(crystal=None)[source]#

Set crystal.

Parameters:

crystal (str, optional) -- crystal, "triclinic/monoclinic/orthorhombic/tetragonal/trigonal/hexagonal/cubic".

Note

  • if crystal is None, default is used.

  • set unit cell.

set_grid(mode=None)[source]#

Set grid mode.

Parameters:

mode (bool, optional) -- use grid ?

Note

  • if mode is None, default is used.

set_model(name=None)[source]#

Set model name.

Parameters:

name (str, optional) -- model name.

Note

  • if name is None, default is used.

set_nonrepeat()[source]#

Transform data to non-repeat data.

set_origin(origin=None)[source]#

Set origin.

Parameters:

origin (list or str, optional) -- origin.

Note

  • if origin is None, default is used.

  • set cell.

set_parallel_projection(mode=None)[source]#

Set parallel projection mode.

Parameters:

mode (bool, optional) -- use parallel projection ?

Note

  • if mode is None, default is used.

set_range(lower=None, upper=None)[source]#

Set cell range.

Parameters:

  • lower (list or str, optional) -- lower bound, [float].

  • upper (list or str, optional) -- upper bound, [float].

Note

  • if lower/upper is None, default is used.

  • set cell.

set_repeat(mode=None)[source]#

Set repeat mode.

Parameters:

mode (bool, optional) -- repeat mode.

Note

  • if mode is None, default is used.

  • repeat data.

set_unit_cell(cell=None)[source]#

Set unit cell.

Parameters:

cell (dict, optional) -- unit cell, {a, b, c, alpha, beta, gamma}.

Note

  • if cell is None, default is used.

  • set cell.

set_view(view=None)[source]#

Set view point.

Parameters:

view (list or str, optional) -- view indices of [a1,a2,a3], [int].

Note

  • if view is None, default is used.