InPsight

class psi4.driver.p4util.InPsight(molecule)

Bases: object

POV-Ray visualization.

Attributes Summary

atoms
azimuth
bohr_per_ang
bond_width
bonding_alpha
bonds
colors
defines
elevation
height
light
light_color
location
look_at
radial_scale
radii
right
sky
up
width
zoom

Methods Summary

position_camera()
save_density([filename, overlap, n, caxis])
save_molecule(filename)
set_camera(location, sky, up, right, ...)
set_color(Z, color)
set_define(key, value)
set_radius(Z, radius)
set_size(width, height)
set_view(azimuth, elevation[, zoom])
update_geometry()

Attributes Documentation

atoms = []

azimuth = 0.0

bohr_per_ang = 1.8897161646320724

bond_width = 0.2

bonding_alpha = 0.65

bonds = []

colors = [[0, 0, 0], [255, 255, 255], [217, 255, 255], [204, 128, 255], [194, 255, 0], [255, 181, 181], [144, 144, 144], [48, 80, 248], [255, 13, 13], [144, 224, 80], [179, 227, 245], [171, 92, 242], [138, 255, 0], [191, 166, 166], [240, 200, 160], [255, 128, 0], [255, 255, 48], [31, 240, 31], [128, 209, 227], [143, 64, 212], [61, 255, 0], [230, 230, 230], [191, 194, 199], [166, 166, 171], [138, 153, 199], [156, 122, 199], [224, 102, 51], [240, 144, 160], [80, 208, 80], [200, 128, 51], [125, 128, 176], [194, 143, 143], [102, 143, 143], [189, 128, 227], [255, 161, 0], [166, 41, 41], [92, 184, 209], [112, 46, 176], [0, 255, 0], [148, 255, 255], [148, 224, 224], [115, 194, 201], [84, 181, 181], [59, 158, 158], [36, 143, 143], [10, 125, 140], [0, 105, 133], [192, 192, 192], [255, 217, 143], [166, 117, 115], [102, 128, 128], [158, 99, 181], [212, 122, 0], [148, 0, 148], [66, 158, 176], [87, 23, 143], [0, 201, 0], [112, 212, 255], [255, 255, 199], [217, 255, 199], [199, 255, 199], [163, 255, 199], [143, 255, 199], [97, 255, 199], [69, 255, 199], [48, 255, 199], [31, 255, 199], [0, 255, 156], [0, 230, 117], [0, 212, 82], [0, 191, 56], [0, 171, 36], [77, 194, 255], [77, 166, 255], [33, 148, 214], [38, 125, 171], [38, 102, 150], [23, 84, 135], [208, 208, 224], [255, 209, 35], [184, 184, 208], [166, 84, 77], [87, 89, 97], [158, 79, 181], [171, 92, 0], [117, 79, 69], [66, 130, 150], [66, 0, 102], [0, 125, 0], [112, 171, 250], [0, 186, 255], [0, 161, 255], [0, 143, 255], [0, 128, 255], [0, 107, 255], [84, 92, 242], [120, 92, 227], [138, 79, 227], [161, 54, 212], [179, 31, 212], [179, 31, 186], [179, 13, 166], [189, 13, 135], [199, 0, 102], [204, 0, 89], [209, 0, 79], [217, 0, 69], [224, 0, 56], [230, 0, 46], [235, 0, 38]]

defines = {'Antialias': 'true', 'Antialias_Threshold': '0.1', 'Background_Color': '<0.6,0.6,0.6>', 'Filename': 'inpsight', 'Filepath': '/psi/gits/hrw-demo/objdir_docs311cf_make/doc/sphinxman/source', 'Light_Color': '<1,1,1>', 'Output_Alpha': 'true', 'Output_File_Type': 'N', 'Shadows': 'false'}

elevation = 0.0

height = 900

light = [1.0, 0.0, 0.0]

light_color = [0.6, 0.6, 0.6]

location = [1.0, 0.0, 0.0]

look_at = [0.0, 0.0, 0.0]

radial_scale = 0.25

radii = [2.0, 1.001, 1.012, 0.825, 1.408, 1.485, 1.452, 1.397, 1.342, 1.287, 1.243, 1.144, 1.364, 1.639, 1.716, 1.705, 1.683, 1.639, 1.595, 1.485, 1.474, 1.562, 1.562, 1.562, 1.562, 1.562, 1.562, 1.562, 1.562, 1.562, 1.562, 1.65, 1.727, 1.76, 1.771, 1.749, 1.727, 1.628, 1.606, 1.639, 1.639, 1.639, 1.639, 1.639, 1.639, 1.639, 1.639, 1.639, 1.639, 1.672, 1.804, 1.881, 1.892, 1.892, 1.881, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0]

right = [1.0, 0.0, 0.0]

sky = [0.0, -1.0, 0.0]

up = [0.0, 0.75, 0.0]

width = 1200

zoom = 0.5

Methods Documentation

position_camera()

save_density(filename='rho', overlap=2.0, n=[40, 40, 40], caxis=[0.0, 1.0])

save_molecule(filename)

set_camera(location, sky, up, right, look_at, light, light_color)

set_color(Z, color)

set_define(key, value)

set_radius(Z, radius)

set_size(width, height)

set_view(azimuth, elevation, zoom=0.7)

update_geometry()