Пример #1
0
def LatticeViewer(lattice, atoms, isCartesian=True):
    if not isCartesian:
        atoms = atoms2cart(lattice, atoms)
    lx, ly, lz = lattice
    if doTranslate:
        cx, cy, cz = 0.5 * (lx + ly + lz)
    else:
        cx, cy, cz = 0, 0, 0

    o = array([-cx, -cy, -cz])
    gray = (0.5, 0.5, 0.5)
    red = (1, 0, 0)
    lines = [
        (tuple(o), tuple(o + lx), gray),
        (tuple(o + lx), tuple(o + lx + ly), gray),
        (tuple(o + lx + ly), tuple(o + ly), gray),
        (tuple(o + ly), tuple(o), gray),
        (tuple(o + lz), tuple(o + lx + lz), gray),
        (tuple(o + lx + lz), tuple(o + lx + ly + lz), gray),
        (tuple(o + lx + ly + lz), tuple(o + ly + lz), gray),
        (tuple(o + ly + lz), tuple(o + lz), gray),
        (tuple(o), tuple(o + lz), gray),
        (tuple(o + lx), tuple(o + lx + lz), gray),
        (tuple(o + lx + ly), tuple(o + lx + ly + lz), gray),
        (tuple(o + ly), tuple(o + ly + lz), gray),
    ]
    spheres = []
    for sym, pos in atoms:
        x, y, z = pos
        x, y, z = x - cx, y - cy, z - cz
        spheres.append(((x, y, z), 0.3, red, 20, 20))
    cyls = []

    bs = BSWindow(spheres, cyls, lines)
    bs.run()
    return
Пример #2
0
from Pistol.Util import distance
from Pistol.XYZ import read


for filename in sys.argv[1:]:
    geos = read(filename,do_center=1)
    geo = geos[-1]
    spheres = []
    for atno,(x,y,z) in geo:
        r,g,b = color[atno]
        rad = radius[atno]
        rad *= 0.25
        r /= 255.
        g /= 255.
        b /= 255.
        spheres.append(((x,y,z),rad,(r,g,b),20,20))

    cyls = []
    nat = len(geo)
    for i in range(nat):
        atno1,(x1,y1,z1) = geo[i]
        for j in range(i):
            atno2,(x2,y2,z2) = geo[j]
            r12 = distance((x1,y1,z1),(x2,y2,z2))
            r12o = 0.6*(radius[atno1]+radius[atno2])
            if 0.3 < r12 < r12o:
                cyls.append(((x1,y1,z1),(x2,y2,z2),0.15,20,(0.5,0.5,0.5)))
    bs = BSWindow(spheres,cyls)
    bs.run()