def redraw():
global p1,p2,p3
print "p1 = %s, p2 = %s, p3 = %s" % (p1,p2,p3)
z = Zell( p1, 0, p2, p2, p3, p1 )
vo = Voron( *z.to_reper() )
drawgl.clear()
drawgl( vo )
def redraw():
global p1, p2, p3
print "p1 = %s, p2 = %s, p3 = %s" % (p1, p2, p3)
z = Zell(p1, 0, p2, p2, p3, p1)
vo = Voron(*z.to_reper())
drawgl.clear()
drawgl(vo)
def sel(obj):
global ucm
if type(obj) is Vec:
s = SpGrp(166, 2)
p = ucm.rep.dec2frac(obj)
for v in s * p:
v = ucm.rep * v
drawgl(v, r=0.05, color=(1, 0, 0))
def sel( obj ):
global ucm
if type( obj ) is Vec:
s = SpGrp( 166, 2 )
p = ucm.rep.dec2frac( obj )
for v in s * p:
v = ucm.rep * v
drawgl( v, r = 0.05, color = (1,0,0) )
def draw(r, c=(1, 1, 1)):
print "-------------"
cs = [(1, 0, 0), (0, 1, 0), (0, 0, 1)]
for i, v in enumerate(r):
print "--->", v.vlen()
drawgl(v, style="line", color=cs[i])
# drawgl( v, color = c )
drawgl(Voron(*r))
def draw( r, c = (1,1,1) ):
print '-------------'
cs = [ (1,0,0), (0,1,0), (0,0,1) ]
for i,v in enumerate( r ):
print '--->', v.vlen()
drawgl( v, style = "line", color = cs[ i ] )
#drawgl( v, color = c )
drawgl( Voron( *r ) )
def redraw():
global pos, reps
#### constructing sublattice reper
#r1 = Zell( -1, 0, -1, -1, 0, -1 ).to_reper()
r1, r2 = reps[ pos ]
vo1 = Voron( *r1 )
vo2 = Voron( *r2 )
drawgl.clear()
drawgl( vo1 )
drawgl( vo2 )
print r1, r2
def to_ipe2(*args):
v = vo3.rep[0] + vo3.rep[1]
v = v.norm()
pln = v.to_plane(v * 2)
drawgl(v * 2, style="line")
drawipe.setup_plane(pln, 10)
for p in vo3.has(ds1):
drawipe(p, color=(0, 1, 0))
for p in vo3.has(ds2):
drawipe(p, r=0.04, color=(1, 0, 0))
drawipe(vo3)
def to_ipe2( *args ):
v = vo3.rep[0] + vo3.rep[1]
v = v.norm()
pln = v.to_plane( v * 2 )
drawgl( v * 2, style="line" )
drawipe.setup_plane( pln, 10 )
for p in vo3.has( ds1 ):
drawipe( p, color=(0,1,0) )
for p in vo3.has( ds2 ):
drawipe( p, r=0.04, color=(1,0,0) )
drawipe( vo3 )
def w_si( *args ):
drawgl.clear()
drawgl( vo )
for v in si:
drawgl( v )
for vv in o:
if abs( (v - vv).vlen() - d2 ) < 0.1:
drawgl( Vec( *vv ), style='line', start=v )
drawgl( Vec( *vv ), r=0.1, color=(0,0,1) )
def w_si(*args):
drawgl.clear()
drawgl(vo)
for v in si:
drawgl(v)
for vv in o:
if abs((v - vv).vlen() - d2) < 0.1:
drawgl(Vec(*vv), style='line', start=v)
drawgl(Vec(*vv), r=0.1, color=(0, 0, 1))
def redraw():
global vc, pos, delta
v = vc.norm() * delta * pos
p = vc.to_plane( v )
drawgl.clear()
drawgl( vo_h )
drawgl( p )
for x in p.touch( ds1_h ):
drawgl( x, r = 0.10, color=(0,1,0) )
for x in p.touch( ds2_h ):
drawgl( x, r = 0.11, color=(1,0,0) )
def redraw():
global vc, pos, delta
v = vc.norm() * delta * pos
p = vc.to_plane(v)
drawgl.clear()
drawgl(vo_h)
drawgl(p)
for x in p.touch(ds1_h):
drawgl(x, r=0.10, color=(0, 1, 0))
for x in p.touch(ds2_h):
drawgl(x, r=0.11, color=(1, 0, 0))
def draw(n):
drawgl.clear()
drawgl(vo3)
vn = edg.norm()
pln = vn.to_plane(vn * dr * n)
drawgl(pln)
for p in pln.touch(vo3.has(ds1)):
drawgl(p, color=(0, 1, 0))
for p in pln.touch(vo3.has(ds2)):
drawgl(p, r=0.04, color=(1, 0, 0))
def draw( n ):
drawgl.clear()
drawgl( vo3 )
vn = edg.norm()
pln = vn.to_plane( vn * dr * n )
drawgl( pln )
for p in pln.touch( vo3.has( ds1 ) ):
drawgl( p, color=(0,1,0) )
for p in pln.touch( vo3.has( ds2 ) ):
drawgl( p, r=0.04, color=(1,0,0) )
def min_cell( *args ):
uc = UCell( vo3.rep )
uc.add( 'A', vo3.has( ds1 ) )
uc.add( 'B', vo3.has( ds2 ) )
print len( uc.pnts['A'] )
print len( uc.pnts['B'] )
uc = uc.to_min()
print len( uc.pnts['A'] )
print len( uc.pnts['B'] )
#drawgl.clear()
for v in uc.rep:
drawgl( v, style="line" )
f = open( '/tmp/basis_ock_ock.txt', 'w' )
r = uc.rep
print r.v3 * r.v1.vcross( r.v2 )
f.write( "rprim %s %s %s\n %s %s %s\n %s %s %s\n" % ( tuple( r[0] ) + tuple( r[1] ) + tuple( r[2] ) ) )
f.write( '-----------\n' )
for v in uc.pnts['A']:
f.write( "%s %s %s\n" % tuple( r.dec2frac( v ) ) )
drawgl( v, r=0.04, color=(0,0,1) )
f.write( '-----------\n' )
for v in uc.pnts['B']:
f.write( "%s %s %s\n" % tuple( r.dec2frac( v ) ) )
drawgl( v, r=0.06, color=(1,0,0) )
f.close()
def symm(*args):
global ucm
uc = UCell(r_hex)
uc.add('A', vhex.has(ds1))
uc.add('B', vhex.has(ds2))
ucm = uc.to_min()
print uc
print ucm
r = ucm.rep
r.v1 = -1 * r.v1
print r.v3 * r.v1.vcross(r.v2)
f = open('/tmp/basis_pcub_pcub.txt', 'w')
f.write("rprim %s %s %s\n %s %s %s\n %s %s %s\n" %
(tuple(r[0]) + tuple(r[1]) + tuple(r[2])))
f.write('-----------\n')
for v in ucm.atoms['A']:
f.write("%s %s %s\n" % tuple(r.dec2frac(v)))
drawgl(v)
f.write('-----------\n')
for v in ucm.atoms['B']:
f.write("%s %s %s\n" % tuple(r.dec2frac(v)))
drawgl(v, r=0.1, color=(1, 0, 0))
f.close()
for v in ucm.rep:
drawgl(v, style='line', color=(0, 1, 0))
def minimize(*xxx):
global args, u
## test mimimization for correction
if args.testmin:
vo = Voron(*u.rep) ## original Voronoi cell
u = u.to_min()
u_exp = u * 1
u_exp.to_decart()
drawgl.clear()
drawgl(vo)
## draw all atoms which are in "vo"
for n, ats in u_exp:
r, col = UCell.data[n]
col = [x / 255.0 for x in col]
for v in vo.has(ats):
drawgl(v, r=r, color=col, invis=False)
## now draw all cloned Voronoi cells
#import reper2dots
#for v in vo.cut( u.rep.to_dots( 1, 1, 1 ) ):
# drawgl( Voron( *u.rep, pos = v ) )
drawgl(Voron(*u.rep))
## usual minimization process
else:
u = u.to_min()
print '------------'
print 'sort of minimized cell: ', u.rep.to_zell().to_sort().name
print 'zell of minimized cell: ', u.rep.to_zell().norm()
draw_with(drawgl)
def min_cell(*args):
uc = UCell(vo3.rep)
uc.add('A', vo3.has(ds1))
uc.add('B', vo3.has(ds2))
print len(uc.pnts['A'])
print len(uc.pnts['B'])
uc = uc.to_min()
print len(uc.pnts['A'])
print len(uc.pnts['B'])
#drawgl.clear()
for v in uc.rep:
drawgl(v, style="line")
f = open('/tmp/basis_ock_ock.txt', 'w')
r = uc.rep
print r.v3 * r.v1.vcross(r.v2)
f.write("rprim %s %s %s\n %s %s %s\n %s %s %s\n" %
(tuple(r[0]) + tuple(r[1]) + tuple(r[2])))
f.write('-----------\n')
for v in uc.pnts['A']:
f.write("%s %s %s\n" % tuple(r.dec2frac(v)))
drawgl(v, r=0.04, color=(0, 0, 1))
f.write('-----------\n')
for v in uc.pnts['B']:
f.write("%s %s %s\n" % tuple(r.dec2frac(v)))
drawgl(v, r=0.06, color=(1, 0, 0))
f.close()
def symm( *args ):
global ucm
uc = UCell( r_hex )
uc.add( 'A', vhex.has( ds1 ) )
uc.add( 'B', vhex.has( ds2 ) )
ucm = uc.to_min()
print uc
print ucm
r = ucm.rep
r.v1 = -1 * r.v1
print r.v3 * r.v1.vcross( r.v2 )
f = open( '/tmp/basis_pcub_pcub.txt', 'w' )
f.write( "rprim %s %s %s\n %s %s %s\n %s %s %s\n" % ( tuple( r[0] ) + tuple( r[1] ) + tuple( r[2] ) ) )
f.write( '-----------\n' )
for v in ucm.atoms['A']:
f.write( "%s %s %s\n" % tuple( r.dec2frac( v ) ) )
drawgl( v )
f.write( '-----------\n' )
for v in ucm.atoms['B']:
f.write( "%s %s %s\n" % tuple( r.dec2frac( v ) ) )
drawgl( v, r = 0.1, color = (1,0,0) )
f.close()
for v in ucm.rep:
drawgl( v, style = 'line', color = (0,1,0) )
def draw():
print num
drawgl.clear()
#drawgl( vo1 )
#drawgl( vo2 )
drawgl(vhex)
pln = n.to_plane(r0 + num * dr)
for p in pln.touch(vhex.has(ds1)):
drawgl(p, r=0.02, color=(0, 1, 0))
for p in pln.touch(vhex.has(ds2)):
drawgl(p, r=0.04, color=(1, 0, 0))
def draw():
print num
drawgl.clear()
#drawgl( vo1 )
#drawgl( vo2 )
drawgl( vhex )
pln = n.to_plane( r0 + num * dr )
for p in pln.touch( vhex.has( ds1 ) ):
drawgl( p, r=0.02, color = (0,1,0) )
for p in pln.touch( vhex.has( ds2 ) ):
drawgl( p, r=0.04, color = (1,0,0) )
def minimize( *xxx ):
global args, u
## test mimimization for correction
if args.testmin:
vo = Voron( *u.rep ) ## original Voronoi cell
u = u.to_min()
u_exp = u * 1
u_exp.to_decart()
drawgl.clear()
drawgl( vo )
## draw all atoms which are in "vo"
for n, ats in u_exp:
r, col = UCell.data[ n ]
col = [ x/255.0 for x in col ]
for v in vo.has( ats ):
drawgl( v, r = r, color = col, invis = False )
## now draw all cloned Voronoi cells
#import reper2dots
#for v in vo.cut( u.rep.to_dots( 1, 1, 1 ) ):
# drawgl( Voron( *u.rep, pos = v ) )
drawgl( Voron( *u.rep ) )
## usual minimization process
else:
u = u.to_min()
print '------------'
print 'sort of minimized cell: ', u.rep.to_zell().to_sort().name
print 'zell of minimized cell: ', u.rep.to_zell().norm()
draw_with( drawgl )
r1 = Reper( Vec( -1,-1,0 ),
Vec( 1,0,1 ),
Vec( 0,1,1 ) )
r2 = n * r1
r2 = Reper( r2[0] + r2[2], r2[2] - r2[1], r2[2] )
vo1 = Voron( *r1 )
vo2 = Voron( *r2 )
ds1 = r1.to_dots( 5,5,5 )
ds2 = r2.to_dots( 2,2,2 )
drawgl( vo1 )
drawgl( vo2 )
for v in r2:
drawgl( v, style ="line" )
for d in vo2.has( ds1 ):
drawgl( d, r = 0.05, color=(0,1,0) )
for d in vo2.has( ds2 ):
drawgl( d, r = 0.06, color=(1,0,0) )
drawgl.start()
def draw( to_ipe = False ):
from draw_gl import drawgl
import vec_gl
import ucell_gl
drawgl( u )
drawgl.start()
#sr = Reper( Vec( 0.5, 0.5, 0.0 ), ## hardcoded vectors of face centered lattice
# Vec( 0.5, 0.0, 0.5 ),
# Vec( 0.0, 0.5, 0.5 ) )
print 'sort of sublattice -', sr.to_zell().to_sort()
## build & draw Voronoi polyhedra
print '-----------------'
print 'parameters a,b,c=', a,b,c
print 'parameter as=', sub_a
print 'translateional matrix:', m.inv()
print 'invert translateional matrix:', m
print 'lattice reper', r
print 'sublattice reper', sr
vo = Voron( *r )
vos = Voron( *sr )
drawgl( vo )
drawgl( vos )
drawipe( vo )
drawipe( vos )
drawgl( sr[ 0 ], style = 'line' )
drawgl( sr[ 1 ], style = 'line' )
drawgl( sr[ 2 ], style = 'line' )
## additional testing for conversion of cubic sublattice to volume-centered...
m_vc = Mat( 1.0, 0.0, 0.0,
0.0, 1.0, 0.0,
0.5, 0.5, 0.5 )
print mv * m_vc.inv()
d2_1 = (Vec( 3.426423, -1.3460447, 2.5054464 ) -\
Vec( 3.5035, 4.4408920985e-16, 1.616 ) ).vlen()
print "d2_1 =", d2_1
d3 = ( Vec( -1.75175, 1.100099, -0.808 ) -\
Vec( -2.1574553, -0.077077, 0.7265536 ) ).vlen()
print "d3 = ", d3
#-------------------------------------
r = Reper.from_abc( 7.007, 7.007, 6.464, pi/2, pi/2, pi/2 )
c = ( r[0] + r[1] + r[2] ) * 0.5
vo = Voron( *r )
drawgl( vo )
s = SpGrp( 122, 1 )
print s.mydata
si = s * Vec( 0.0, 0.0, 0.5 )
zn = s * Vec( 0.157, 0.25, 0.125 )
o = s * Vec( 0.3079, 0.489, 0.1376 )
si = set( map( lambda v: v.z2o(), si ) )
zn = set( map( lambda v: v.z2o(), zn ) )
o = set( map( lambda v: v.z2o(), o ) )
si = vo.cut( map( lambda v: v-c, r.frac2dec( si ) ) )
zn = vo.cut( map( lambda v: v-c, r.frac2dec( zn ) ) )
o = vo.cut( map( lambda v: v-c, r.frac2dec( o ) ) )
vc = 1/3.0 * ( v1 + v2 + v3 )
v1,v2 = v1 - vc, v2 - vc
v3 = (ve1 - ve2).vlen() * v1.vcross( v2 ).norm()
v1,v2 = v1+v2+v1, v1+v2+v2
r3 = Reper( v1, v2, v3 )
vo3 = Voron( *r3 )
#for p in r3.to_dots( 2, 2, 2 ):
# drawgl( p, r=0.05, color=(0,1,0) )
## ----------- planes for cutting
edg = ve1 - ve2
pln = ( 0.5 * edg ).to_plane( 0.5 * edg )
drawgl( pln )
pln.do_norm()
drs = map( lambda p: ( pln.r - p ) * pln.n, vo3.has( ds1 ) )
drs = filter( lambda d: abs( d ) > 0.0001, drs )
dr = min( drs )
print dr
## ----------- drawing
f = open( '/home/ont/make_it/kem/cbox/tmp/ock.txt', 'a' )
for p in vo3.has( ds1 ):
drawgl( p, color=(0,1,0) )
f.write( 'A %s %s %s\n' % tuple( p ) )
d2_1 = (Vec( 3.426423, -1.3460447, 2.5054464 ) -\
Vec( 3.5035, 4.4408920985e-16, 1.616 ) ).vlen()
print "d2_1 =", d2_1
d3 = ( Vec( -1.75175, 1.100099, -0.808 ) -\
Vec( -2.1574553, -0.077077, 0.7265536 ) ).vlen()
print "d3 = ", d3
#-------------------------------------
r = Reper.from_abc(7.007, 7.007, 6.464, pi / 2, pi / 2, pi / 2)
c = (r[0] + r[1] + r[2]) * 0.5
vo = Voron(*r)
drawgl(vo)
s = SpGrp(122, 1)
print s.mydata
si = s * Vec(0.0, 0.0, 0.5)
zn = s * Vec(0.157, 0.25, 0.125)
o = s * Vec(0.3079, 0.489, 0.1376)
si = set(map(lambda v: v.z2o(), si))
zn = set(map(lambda v: v.z2o(), zn))
o = set(map(lambda v: v.z2o(), o))
si = vo.cut(map(lambda v: v - c, r.frac2dec(si)))
zn = vo.cut(map(lambda v: v - c, r.frac2dec(zn)))
o = vo.cut(map(lambda v: v - c, r.frac2dec(o)))
vc = 1 / 3.0 * (v1 + v2 + v3)
v1, v2 = v1 - vc, v2 - vc
v3 = (ve1 - ve2).vlen() * v1.vcross(v2).norm()
v1, v2 = v1 + v2 + v1, v1 + v2 + v2
r3 = Reper(v1, v2, v3)
vo3 = Voron(*r3)
#for p in r3.to_dots( 2, 2, 2 ):
# drawgl( p, r=0.05, color=(0,1,0) )
## ----------- planes for cutting
edg = ve1 - ve2
pln = (0.5 * edg).to_plane(0.5 * edg)
drawgl(pln)
pln.do_norm()
drs = map(lambda p: (pln.r - p) * pln.n, vo3.has(ds1))
drs = filter(lambda d: abs(d) > 0.0001, drs)
dr = min(drs)
print dr
## ----------- drawing
f = open('/home/ont/make_it/kem/cbox/tmp/ock.txt', 'a')
for p in vo3.has(ds1):
drawgl(p, color=(0, 1, 0))
f.write('A %s %s %s\n' % tuple(p))
for p in vo3.has(ds2):
drawgl(p, r=0.04, color=(1, 0, 0))
## -------- after selecting vc = Vec(0.0, 0.0, 0.0) v1 = Vec(-3.99991151312e-12, 2.44948974278, 0.0) v2 = Vec(-2.12132034356, 1.22474487139, 0.0) v3 = Vec(2.12132034355, 1.22474487139, 0.0) va = v1 + v2 vb = v1 + v3 #vc = v2.vcross( v1 ) vc = Vec(0, 0, 10.3923048454) #drawgl( v1, style='line' ) #drawgl( v2, style='line' ) #drawgl( v3, style='line' ) drawgl(va, style='line') drawgl(vb, style='line') drawgl(vc, style='line') #drawgl( -1 * vc, style='line' ) vo_h = Voron(va, vb, vc) vo_h_m = Voron(va, vb, vc, pos=vc) drawgl(vo_h) drawgl(vo_h_m) ## -------- cut dots ds1_h = vo_h.has(ds1) + vo_h_m.has(ds1) ds2_h = vo_h.has(ds2) + vo_h_m.has(ds2) ## -------- calculating deltas for planes pos = 0 ## global position in deltas array
def cubic(*args):
## old cube
vc = Vec(-0.5, -0.707106781187, 0.244948974278)
v1 = Vec(-0.7, 0.282842712476, 0.489897948556)
v2 = Vec(-0.3, -0.424264068713, -0.734846922836)
v3 = Vec(0.5, -0.565685424949, 0.489897948556)
v1, v2, v3 = v1 - vc, v2 - vc, v3 - vc
## new cube
vc = Vec(0.8, -0.141421356235, 1.22474487139)
v1 = Vec(-0.2, -0.282842712473, 0.979795897112)
v2 = Vec(1.0, 0.141421356238, 0.244948974278)
v3 = Vec(1.0, -1.1313708499, 0.979795897112)
v1, v2, v3 = v1 - vc, v2 - vc, v3 - vc
drawgl.clear()
## -- draw cube
vc = Voron(v1, v2, v3, pos=0.5 * (v1 + v2 + v3))
for v in vc.has(ds1):
drawgl(v, color=(0, 1, 0))
for v in vc.has(ds2):
drawgl(v, r=0.04, color=(1, 0, 0))
#drawgl( vc )
drawgl(vo1)
drawgl(vo2)
basisA = vc.has(ds1)
basisA = vc.rep.dec2frac(basisA)
basisA = map(lambda v: v.z2o(), basisA)
basisB = [Vec(0.0, 0.0, 0.0), Vec(0.5, 0.5, 0.5)]
basisA = set(basisA)
basisB = set(basisB)
print 'len( basisA ) = ', len(basisA)
print 'len( basisB ) = ', len(basisB)
basisA = basisA - basisB
print 'len( basisA ) = ', len(basisA)
print 'len( basisB ) = ', len(basisB)
## -- output basis to file
f = open('/tmp/basis_ock_ock.txt', 'w')
r = vc.rep
print r.v3 * r.v1.vcross(r.v2)
f.write("rprim %s %s %s\n %s %s %s\n %s %s %s\n" %
(tuple(r[0]) + tuple(r[1]) + tuple(r[2])))
f.write("vc.rep\t%s\n\t\t%s\n\t\t%s\n" % (vc.rep[0], vc.rep[1], vc.rep[2]))
for v in (vc.rep[0], vc.rep[1], vc.rep[2]):
drawgl(v, style='line')
f.write('-----------\n')
for v in basisA:
f.write("%s %s %s\n" % tuple(v))
f.write('-----------\n')
for v in basisB:
f.write("%s %s %s\n" % tuple(v))
f.close()
## -- test space groups
for i in xrange(1, 231):
for j in SpGrp.subs(i):
s = SpGrp(i, j)
f = True
for p in basisA:
for v in s * p:
if v not in basisA:
f = False
break
if not f:
break
if f:
for p in basisB:
for v in s * p:
if v not in basisB:
f = False
if f:
print '---', s, 'YES'
#if f:
# print '---', s, 'YES'
return
## -- output other basis
v1, v2, v3 = v1, v2, 0.5 * (v1 + v2 + v3)
vc = Voron(v1, v2, v3)
drawgl(vc)
f = open('/tmp/basis_ock_ock2.txt', 'w')
r = vc.rep
print r.v3 * r.v1.vcross(r.v2)
for v in r:
drawgl(v, style="line", color=(1, 0, 0))
basisA = vc.has(ds1)
basisA = vc.rep.dec2frac(basisA)
basisA = map(lambda v: v.z2o(), basisA)
basisB = [Vec(0.0, 0.0, 0.0)]
basisA = set(basisA)
basisB = set(basisB)
print 'len( basisA ) = ', len(basisA)
print 'len( basisB ) = ', len(basisB)
basisA = basisA - basisB
print 'len( basisA ) = ', len(basisA)
print 'len( basisB ) = ', len(basisB)
f.write("rprim %s %s %s\n %s %s %s\n %s %s %s\n" %
(tuple(r[0]) + tuple(r[1]) + tuple(r[2])))
f.write('-----------\n')
for v in basisA:
f.write("%s %s %s\n" % tuple(v))
drawgl(r.frac2dec(v), r=0.05, color=(0, 0, 1))
f.write('-----------\n')
for v in basisB:
f.write("%s %s %s\n" % tuple(v))
drawgl(r.frac2dec(v), r=0.05, color=(0, 1, 1))
f.close()
r3 = Reper(v1, v2, v3) v1 = (r1.v1 + r1.v2) v2 = (r1.v1 + r1.v3) v3 = v1.norm().vcross(v2.norm()) * v1.vlen() r4 = Reper(v1, v2, v3) r1 = r1.minimize() r2 = r2.minimize() vo1 = Voron(r1.v1, r1.v2, r1.v3) vo2 = Voron(r2.v1, r2.v2, r2.v3) vo3 = Voron(r3.v1, r3.v2, r3.v3) vo4 = Voron(r4.v1, r4.v2, r4.v3) drawgl(vo1) #vo2.draw() drawgl(vo3) drawgl(vo4) #pnts = set() #for a,b,c in ( (i,j,k) for i in xrange( -3,4 )\ # for j in xrange( -3,4 )\ # for k in xrange( -3,4 ) ): # pnts.add( a*r1.v1 + b*r1.v2 + c*r1.v3 ) # #for p in v2.cut( pnts ): # p.draw( r=0.02 ) ps1 = set() for a,b,c in ( (i,j,k) for i in xrange( -3,4 )\
from math import *
from draw_gl import drawgl
import ucell_min
import vec_gl
u = UCell( 1,1,1, pi/2, pi/2, pi/2 )
u.add( 'K', [ Vec( 0.0, 0.0, 0.0 ),
Vec( 0.5, 0.5, 0.0 ),
Vec( 0.5, 0.0, 0.5 ),
Vec( 0.0, 0.5, 0.5 ),
Vec( 0.5, 0.5, 1.0 ),
Vec( 0.5, 1.0, 0.5 ),
Vec( 1.0, 0.5, 0.5 ),
Vec( 1.0, 0.0, 0.0 ),
Vec( 0.0, 1.0, 0.0 ),
Vec( 0.0, 0.0, 1.0 ),
Vec( 1.0, 0.0, 1.0 ),
Vec( 1.0, 1.0, 0.0 ),
Vec( 0.0, 1.0, 1.0 ),
Vec( 1.0, 1.0, 1.0 ),
] )
for v in u.pnts['K']:
drawgl( v )
u.to_min()
drawgl.start()
## -------- after selecting vc = Vec( 0.0, 0.0, 0.0 ) v1 = Vec( -3.99991151312e-12, 2.44948974278, 0.0 ) v2 = Vec( -2.12132034356, 1.22474487139, 0.0 ) v3 = Vec( 2.12132034355, 1.22474487139, 0.0 ) va = v1 + v2 vb = v1 + v3 #vc = v2.vcross( v1 ) vc = Vec( 0, 0, 10.3923048454 ) #drawgl( v1, style='line' ) #drawgl( v2, style='line' ) #drawgl( v3, style='line' ) drawgl( va, style='line' ) drawgl( vb, style='line' ) drawgl( vc, style='line' ) #drawgl( -1 * vc, style='line' ) vo_h = Voron( va, vb, vc ) vo_h_m = Voron( va, vb, vc, pos = vc ) drawgl( vo_h ) drawgl( vo_h_m ) ## -------- cut dots ds1_h = vo_h.has( ds1 ) + vo_h_m.has( ds1 ) ds2_h = vo_h.has( ds2 ) + vo_h_m.has( ds2 ) ## -------- calculating deltas for planes
import ucell_min
## filtering
import geom_inout
import voron_inout
r1 = Reper(Vec(0.3, 0.0, 0.0), Vec(0.0, 0.3, 0.0), Vec(0.0, 0.0, 0.3))
r2 = Reper(Vec(-0.6, -0.6, 0.3), Vec(-0.6, 0.3, -0.6), Vec(0.3, -0.6, -0.6))
vo1 = Voron(*r1)
vo2 = Voron(*r2)
vo21 = Voron(r2[0], r2[1], r2[2], pos=Vec(-0.45, -0.45, -0.45))
vo22 = Voron(r2[0], r2[1], r2[2], pos=Vec(0.45, 0.45, 0.45))
drawgl(vo1)
drawgl(vo2)
n = (0.5 * r2[0] + 0.5 * r2[1] + 0.5 * r2[2]).norm() ## normal to plane
## creating set of dots
ds1 = r1.to_dots(5, 5, 5)
ds2 = r2.to_dots(3, 3, 3)
plns = set()
for d in vo2.cut(ds1):
plns.add(n.to_plane(d))
plns = list(plns)
np = min(plns[1:], key=lambda p:
(plns[0].r - p.r).vlen()) ## find nearest plane (np)
v1 = (r1.v1 + r1.v2) v2 = (r1.v1 + r1.v3) v3 = v1.norm().vcross( v2.norm() ) * v1.vlen() r4 = Reper( v1,v2,v3 ) r1 = r1.minimize() r2 = r2.minimize() vo1 = Voron( r1.v1, r1.v2, r1.v3 ) vo2 = Voron( r2.v1, r2.v2, r2.v3 ) vo3 = Voron( r3.v1, r3.v2, r3.v3 ) vo4 = Voron( r4.v1, r4.v2, r4.v3 ) drawgl( vo1 ) #vo2.draw() drawgl( vo3 ) drawgl( vo4 ) #pnts = set() #for a,b,c in ( (i,j,k) for i in xrange( -3,4 )\ # for j in xrange( -3,4 )\ # for k in xrange( -3,4 ) ): # pnts.add( a*r1.v1 + b*r1.v2 + c*r1.v3 ) # #for p in v2.cut( pnts ): # p.draw( r=0.02 ) ps1 = set() for a,b,c in ( (i,j,k) for i in xrange( -3,4 )\
import ucell_min
import vec_gl
u = UCell(1, 1, 1, pi / 2, pi / 2, pi / 2)
u.add(
"K",
[
Vec(0.0, 0.0, 0.0),
Vec(0.5, 0.5, 0.0),
Vec(0.5, 0.0, 0.5),
Vec(0.0, 0.5, 0.5),
Vec(0.5, 0.5, 1.0),
Vec(0.5, 1.0, 0.5),
Vec(1.0, 0.5, 0.5),
Vec(1.0, 0.0, 0.0),
Vec(0.0, 1.0, 0.0),
Vec(0.0, 0.0, 1.0),
Vec(1.0, 0.0, 1.0),
Vec(1.0, 1.0, 0.0),
Vec(0.0, 1.0, 1.0),
Vec(1.0, 1.0, 1.0),
],
)
for v in u.pnts["K"]:
drawgl(v)
u.to_min()
drawgl.start()
(c-b)/(2*sub_a), (c+a)/(2*sub_a), (a-b)/(2*sub_a),
(b-c)/(2*sub_a), (a-c)/(2*sub_a), (b+a)/(2*sub_a) )
m = m.inv() ## invert matrix
print 'matrix of vectors (mv):', mv
print 'translational matrix (m):', m.inv()
print 'invert translational matrix (m.inv()):', m
print 'm.inv() * mv =', m * mv
sv1 = Vec( *( m * mv )[ 0 ] )
sv2 = Vec( *( m * mv )[ 1 ] )
sv3 = Vec( *( m * mv )[ 2 ] )
print sv1
print sv2
print sv3
sr = Reper( sv1, sv2, sv3 )
print 'sort of sublattice -', sr.to_zell().to_sort()
## build & draw Voronoi polyhedra
print '-----------------'
print 'parameters a,b,c=', a,b,c
print 'parameter as=', sub_a
print 'translateional matrix:', m.inv()
print 'invert translateional matrix:', m
print 'lattice reper', r
print 'sublattice reper', sr
vo = Voron( *r )
vos = Voron( *sr )
drawgl( vo )
drawgl( vos )
drawgl.start()
def cubic( *args ):
## old cube
vc = Vec( -0.5, -0.707106781187, 0.244948974278 )
v1 = Vec( -0.7, 0.282842712476, 0.489897948556 )
v2 = Vec( -0.3, -0.424264068713, -0.734846922836 )
v3 = Vec( 0.5, -0.565685424949, 0.489897948556 )
v1,v2,v3 = v1 - vc, v2 - vc, v3 - vc
## new cube
vc = Vec( 0.8, -0.141421356235, 1.22474487139 )
v1 = Vec( -0.2, -0.282842712473, 0.979795897112 )
v2 = Vec( 1.0, 0.141421356238, 0.244948974278 )
v3 = Vec( 1.0, -1.1313708499, 0.979795897112 )
v1,v2,v3 = v1 - vc, v2 - vc, v3 - vc
drawgl.clear()
## -- draw cube
vc = Voron( v1, v2, v3, pos = 0.5 * ( v1+v2+v3 ) )
for v in vc.has( ds1 ):
drawgl( v, color=(0,1,0) )
for v in vc.has( ds2 ):
drawgl( v, r=0.04, color=(1,0,0) )
#drawgl( vc )
drawgl( vo1 )
drawgl( vo2 )
basisA = vc.has( ds1 )
basisA = vc.rep.dec2frac( basisA )
basisA = map( lambda v: v.z2o(), basisA )
basisB = [ Vec( 0.0, 0.0, 0.0 ),
Vec( 0.5, 0.5, 0.5 ) ]
basisA = set( basisA )
basisB = set( basisB )
print 'len( basisA ) = ', len( basisA )
print 'len( basisB ) = ', len( basisB )
basisA = basisA - basisB
print 'len( basisA ) = ', len( basisA )
print 'len( basisB ) = ', len( basisB )
## -- output basis to file
f = open( '/tmp/basis_ock_ock.txt', 'w' )
r = vc.rep
print r.v3 * r.v1.vcross( r.v2 )
f.write( "rprim %s %s %s\n %s %s %s\n %s %s %s\n" % ( tuple( r[0] ) + tuple( r[1] ) + tuple( r[2] ) ) )
f.write( "vc.rep\t%s\n\t\t%s\n\t\t%s\n" % ( vc.rep[ 0 ], vc.rep[ 1 ], vc.rep[ 2 ] ) )
for v in ( vc.rep[ 0 ], vc.rep[ 1 ], vc.rep[ 2 ] ):
drawgl( v, style = 'line' )
f.write( '-----------\n' )
for v in basisA:
f.write( "%s %s %s\n" % tuple( v ) )
f.write( '-----------\n' )
for v in basisB:
f.write( "%s %s %s\n" % tuple( v ) )
f.close()
## -- test space groups
for i in xrange( 1, 231 ):
for j in SpGrp.subs( i ):
s = SpGrp( i, j )
f = True
for p in basisA:
for v in s * p:
if v not in basisA:
f = False
break
if not f:
break
if f:
for p in basisB:
for v in s * p:
if v not in basisB:
f = False
if f:
print '---', s, 'YES'
#if f:
# print '---', s, 'YES'
return
## -- output other basis
v1, v2, v3 = v1, v2, 0.5 * (v1 + v2 + v3)
vc = Voron( v1, v2, v3 )
drawgl( vc )
f = open( '/tmp/basis_ock_ock2.txt', 'w' )
r = vc.rep
print r.v3 * r.v1.vcross( r.v2 )
for v in r:
drawgl( v, style="line", color=( 1,0,0 ) )
basisA = vc.has( ds1 )
basisA = vc.rep.dec2frac( basisA )
basisA = map( lambda v: v.z2o(), basisA )
basisB = [ Vec( 0.0, 0.0, 0.0 ) ]
basisA = set( basisA )
basisB = set( basisB )
print 'len( basisA ) = ', len( basisA )
print 'len( basisB ) = ', len( basisB )
basisA = basisA - basisB
print 'len( basisA ) = ', len( basisA )
print 'len( basisB ) = ', len( basisB )
f.write( "rprim %s %s %s\n %s %s %s\n %s %s %s\n" % ( tuple( r[0] ) + tuple( r[1] ) + tuple( r[2] ) ) )
f.write( '-----------\n' )
for v in basisA:
f.write( "%s %s %s\n" % tuple( v ) )
drawgl( r.frac2dec( v ), r=0.05, color = (0,0,1) )
f.write( '-----------\n' )
for v in basisB:
f.write( "%s %s %s\n" % tuple( v ) )
drawgl( r.frac2dec( v ), r=0.05, color = (0,1,1) )
f.close()
def fill_hex(*args):
print args
drawgl.clear()
drawgl(vo1)
drawgl(vo21)
drawgl(vo22)
drawgl(vhex)
for p in vhex.has(ds1):
drawgl(p, r=0.02, color=(0, 1, 0))
for p in vhex.has(ds2):
drawgl(p, r=0.04, color=(1, 0, 0))
print sv2
print sv3
sr = Reper(sv1, sv2, sv3)
print 'sort of sublattice -', sr.to_zell().to_sort()
## build & draw Voronoi polyhedra
print '-----------------'
print 'parameters a,b,c=', a, b, c
print 'parameter as=', sub_a
print 'translateional matrix:', m.inv()
print 'invert translateional matrix:', m
print 'lattice reper', r
print 'sublattice reper', sr
vo = Voron(*r)
vos = Voron(*sr)
drawgl(vo)
drawgl(vos)
drawipe(vo)
drawipe(vos)
drawgl(sr[0], style='line')
drawgl(sr[1], style='line')
drawgl(sr[2], style='line')
## button for output camera angles and distance
def pinfo(some):
print drawgl.gl.alpha, drawgl.gl.theta, drawgl.gl.dist
drawgl.button('camera info', pinfo)
#ths = ( th, -th, th + pi / 2, th - pi / 2 )
#for ai, al in enumerate( als ):
# for ti, th in enumerate( ths ):
# drawipe.setup( al, th, drawgl.gl.dist )
# drawipe.clear()
# drawipe.group()
# drawipe( v1, style = 'line' )
# drawipe( v2, style = 'line' )
# drawipe( v3, style = 'line' )
# drawipe.save( '/tmp/out_%s_%s.ipe' % ( ai, ti ) )
#for i in xrange( 1,9 ):
# getattr( drawipe, 'setup_drawgl' + str( i ) )( drawgl )
# drawipe.clear()
# drawipe.group()
# drawipe( vo )
# drawipe.save( '/tmp/out%s.ipe' % i )
drawipe.setup_drawgl( drawgl )
drawipe.clear()
drawipe.group()
drawipe( vo )
drawipe.save( '/tmp/out.ipe' )
#drawgl( v1, style = 'line' )
#drawgl( v2, style = 'line' )
#drawgl( v3, style = 'line' )
drawgl( vo )
drawgl.button( "to_ipe", to_ipe )
drawgl.start()
def draw(to_ipe=False):
from draw_gl import drawgl
import vec_gl
import ucell_gl
drawgl(u)
drawgl.start()
r1 = Reper( Vec( 0.3, 0.0, 0.0 ),
Vec( 0.0, 0.3, 0.0 ),
Vec( 0.0, 0.0, 0.3 ) )
r2 = Reper( Vec( -0.6, -0.6, 0.3 ),
Vec( -0.6, 0.3, -0.6 ),
Vec( 0.3, -0.6, -0.6 ) )
vo1 = Voron( *r1 )
vo2 = Voron( *r2 )
vo21 = Voron( r2[0], r2[1], r2[2], pos = Vec( -0.45, -0.45, -0.45 ) )
vo22 = Voron( r2[0], r2[1], r2[2], pos = Vec( 0.45, 0.45, 0.45 ) )
drawgl( vo1 )
drawgl( vo2 )
n = ( 0.5*r2[0] + 0.5*r2[1] + 0.5*r2[2] ).norm() ## normal to plane
## creating set of dots
ds1 = r1.to_dots( 5,5,5 )
ds2 = r2.to_dots( 3,3,3 )
plns = set()
for d in vo2.cut( ds1 ):
plns.add( n.to_plane( d ) )
plns = list( plns )
import sys sys.path.extend(['../lib', '../liba', '../libc']) from draw_gl import drawgl from vec import * from voron import * import vec_gl import voron_gl vo = Voron(Vec(1.0, 0.0, 0.0), Vec(0.0, 1.0, 0.0), Vec(0.0, 0.0, 1.0)) drawgl(vo) drawgl.start()
def fill_hex( *args ):
print args
drawgl.clear()
drawgl( vo1 )
drawgl( vo21 )
drawgl( vo22 )
drawgl( vhex )
for p in vhex.has( ds1 ):
drawgl( p, r=0.02, color = (0,1,0) )
for p in vhex.has( ds2 ):
drawgl( p, r=0.04, color = (1,0,0) )
## trans matrix
n = Mat(-3, -3, 0, 0, 3, 0, 2, 1, 3)
r1 = Reper(Vec(-1, -1, 0), Vec(1, 0, 1), Vec(0, 1, 1))
r2 = n * r1
r2 = Reper(r2[0] + r2[2], r2[2] - r2[1], r2[2])
vo1 = Voron(*r1)
vo2 = Voron(*r2)
ds1 = r1.to_dots(5, 5, 5)
ds2 = r2.to_dots(2, 2, 2)
drawgl(vo1)
drawgl(vo2)
for v in r2:
drawgl(v, style="line")
for d in vo2.has(ds1):
drawgl(d, r=0.05, color=(0, 1, 0))
for d in vo2.has(ds2):
drawgl(d, r=0.06, color=(1, 0, 0))
drawgl.start()
print "%s %s %s" % tuple(r2[0])
print "%s %s %s" % tuple(r2[1])
#!/usr/bin/env python2
import sys
sys.path.extend( [ '../lib', '../liba', '../libc' ] )
from draw_gl import drawgl
from strutils import *
from voron import *
import voron_gl
import ucell_gl
ls = list( stdlines() )
opts = sys.argv[ 1: ]
print opts
for i,u in enumerate( lines2cells( ls ) ):
v = Voron( *u.rep )
if i < len( opts ) :
if opts[ i ] == '1':
drawgl( u )
else:
drawgl( u )
drawgl( v )
drawgl.start()
