def voron( to_ipe = False ):
from draw_gl import drawgl
from voron import Voron
import vec_gl
import ucell_gl
import voron_gl
import voron_inout
def draw_with( eng ):
eng.clear()
vo = Voron( *u.rep )
eng( vo )
u.to_decart()
for n, vs in u*1: ## for each atoms in extended unitcell
r, col = UCell.data[ n ]
col = [ x/255.0 for x in col ]
for v in vo.touch( vs ):
eng( v, r = r, color = col, invis = False )
eng( n, pos = v )
for v in vo.has( vs ): ## only draw atoms which are in Voron cell
if not vo.touch( v ):
eng( v, r = r, color = col, invis = False )
eng( n, pos = v )
def save2ipe( *args ):
from draw_ipe import drawipe
i = 0
fname = '/tmp/out_%s.ipe'
while os.path.exists( fname % i ):
i += 1
fname = fname % i
print 'saving to %s...' % fname
drawipe.setup_drawgl( drawgl )
draw_with( drawipe )
drawipe.save( fname )
def minimize( *args ):
global u
u = u.to_min()
draw_with( drawgl )
draw_with( drawgl )
if to_ipe:
drawgl.button( 'save to ipe', save2ipe )
if args.min:
drawgl.button( 'minimize', minimize )
drawgl.start()
def voron(to_ipe=False):
from draw_gl import drawgl
from voron import Voron
import vec_gl
import ucell_gl
import voron_gl
import voron_inout
def draw_with(eng):
eng.clear()
vo = Voron(*u.rep)
eng(vo)
u.to_decart()
for n, vs in u * 1: ## for each atoms in extended unitcell
r, col = UCell.data[n]
col = [x / 255.0 for x in col]
for v in vo.touch(vs):
eng(v, r=r, color=col, invis=False)
eng(n, pos=v)
for v in vo.has(vs): ## only draw atoms which are in Voron cell
if not vo.touch(v):
eng(v, r=r, color=col, invis=False)
eng(n, pos=v)
def save2ipe(*args):
from draw_ipe import drawipe
i = 0
fname = '/tmp/out_%s.ipe'
while os.path.exists(fname % i):
i += 1
fname = fname % i
print 'saving to %s...' % fname
drawipe.setup_drawgl(drawgl)
draw_with(drawipe)
drawipe.save(fname)
def minimize(*args):
global u
u = u.to_min()
draw_with(drawgl)
draw_with(drawgl)
if to_ipe:
drawgl.button('save to ipe', save2ipe)
if args.min:
drawgl.button('minimize', minimize)
drawgl.start()
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)
## save picture to ipe file
import math
drawipe.setup(24.0 * math.pi / 180, 128.0 * math.pi / 180, 27.207602388)
#drawipe.setup( -13.0 * math.pi / 180, +65.0 * math.pi / 180, 15.559717968 )
drawipe.save('/tmp/test4.ipe')
drawgl.start()
#else:
# print '---', s, 'no'
#def symmup( *args ):
# global nelem
# nelem += 1
# if nelem >= len( s ):
# nelem -= 1
# symmdraw()
#
#def symmdown( *args ):
# global nelem
# nelem -= 1
# if nelem < 0:
# nelem += 1
# symmdraw()
drawgl.button('up', up)
drawgl.button('down', down)
drawgl.button('fill', fill_hex)
drawgl.button('2ipe', to_ipe)
drawgl.button('symm', symm)
drawgl.button('symmtest', symmtest)
drawgl.button('view2ipe', view2ipe)
#drawgl.button( 'symmup', symmup )
#drawgl.button( 'symmdown', symmdown )
drawgl.select(sel)
drawgl.start()
vo1.draw()
for p in plns[n].touch(fd1):
p.draw(r=0.02, color=(0, 1, 0))
for p in plns[n].touch(fd2):
p.draw(r=0.04, color=(1, 0, 0))
nl, n = None, 1
def up(*args):
global nl, n
if n < len(plns) - 1:
nl, n = n, n + 1
draw(nl, n)
def down(*args):
global nl, n
if n > 0:
nl, n = n, n - 1
draw(nl, n)
drawgl.button('up', up)
drawgl.button('down', down)
drawgl.start()
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 )
draw_with( drawgl )
drawgl.button( 'save to ipe', save2ipe )
drawgl.button( 'minimize', minimize )
drawgl.start()
print obj
def w_zn(*args):
drawgl.clear()
drawgl(vo)
for v in zn:
drawgl(v)
for vv in o:
if abs((v - vv).vlen() - d1) < 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))
drawgl.select(sel)
drawgl.button('w_zn', w_zn)
drawgl.button('w_si', w_si)
drawgl.start()
#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 symmup( *args ): # global nelem # nelem += 1 # if nelem >= len( s ): # nelem -= 1 # symmdraw() # #def symmdown( *args ): # global nelem # nelem -= 1 # if nelem < 0: # nelem += 1 # symmdraw() drawgl.button( 'up', up ) drawgl.button( 'down', down ) drawgl.button( 'fill', fill_hex ) drawgl.button( '2ipe', to_ipe ) drawgl.button( 'symm', symm ) drawgl.button( 'symmtest', symmtest ) drawgl.button( 'view2ipe', view2ipe ) #drawgl.button( 'symmup', symmup ) #drawgl.button( 'symmdown', symmdown ) drawgl.select( sel ) drawgl.start()
drawipe( x, r=0.04, color=(1,0,0) )
for x in vo_h.has( ds2_h ):
drawipe( x, color=(0,1,0) )
def ipe2file( *args ):
drawipe.save( '/tmp/test.ipe' )
drawipe.clear()
def bnext( *args ):
global pos
pos += 1
redraw()
def bprev( *args ):
global pos
pos -= 1
redraw()
drawgl.button( "next", bnext )
drawgl.button( "prev", bprev )
drawgl.button( "toipe", to_ipe )
drawgl.button( "toipe2", to_ipe2 )
drawgl.button( "ipe2file", ipe2file )
drawgl.select( select )
drawgl.start()
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()
drawgl.button( "up" , up )
drawgl.button( "down", down )
drawgl.button( "toipe", to_ipe )
drawgl.button( "toipe2", to_ipe2 )
drawgl.button( "ipe2file", ipe2file )
drawgl.button( "mincell", min_cell )
drawgl.button( "cubic", cubic )
drawgl.select( select )
drawgl.start()
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()
drawgl.button("up", up)
drawgl.button("down", down)
drawgl.button("toipe", to_ipe)
drawgl.button("toipe2", to_ipe2)
drawgl.button("ipe2file", ipe2file)
drawgl.button("mincell", min_cell)
drawgl.button("cubic", cubic)
drawgl.select(select)
drawgl.start()
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()
## 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 )
import math
drawipe.setup( -13.0 * math.pi / 180, +65.0 * math.pi / 180, 15.559717968 )
drawipe.save( '/tmp/test3.ipe' )
drawgl.gl.alpha, drawgl.gl.theta, drawgl.gl.dist = -65.0, 13.0, 15.559717968 ## beauty parameters
drawgl.start()
redraw()
def inc_2( *args ):
global p2
p2 += 0.1
redraw()
def dec_2( *args ):
global p2
p2 -= 0.1
redraw()
def inc_3( *args ):
global p3
p3 += 0.1
redraw()
def dec_3( *args ):
global p3
p3 -= 0.1
redraw()
drawgl.button( '+1', inc_1 )
drawgl.button( '-1', dec_1 )
drawgl.button( '+2', inc_2 )
drawgl.button( '-2', dec_2 )
drawgl.button( '+3', inc_3 )
drawgl.button( '-3', dec_3 )
drawgl.start()
vo1.draw()
for p in plns[n].touch(fd1):
p.draw(r=0.02, color=(0, 1, 0))
for p in plns[n].touch(fd2):
p.draw(r=0.04, color=(1, 0, 0))
nl, n = None, 1
def up(*args):
global nl, n
if n < len(plns) - 1:
nl, n = n, n + 1
draw(nl, n)
def down(*args):
global nl, n
if n > 0:
nl, n = n, n - 1
draw(nl, n)
drawgl.button("up", up)
drawgl.button("down", down)
drawgl.start()
drawipe(x, r=0.04, color=(1, 0, 0))
for x in vo_h.has(ds2_h):
drawipe(x, color=(0, 1, 0))
def ipe2file(*args):
drawipe.save('/tmp/test.ipe')
drawipe.clear()
def bnext(*args):
global pos
pos += 1
redraw()
def bprev(*args):
global pos
pos -= 1
redraw()
drawgl.button("next", bnext)
drawgl.button("prev", bprev)
drawgl.button("toipe", to_ipe)
drawgl.button("toipe2", to_ipe2)
drawgl.button("ipe2file", ipe2file)
drawgl.select(select)
drawgl.start()
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)
draw_with(drawgl)
drawgl.button('save to ipe', save2ipe)
drawgl.button('minimize', minimize)
drawgl.start()
if type( obj ) is Vec:
print obj
def w_zn( *args ):
drawgl.clear()
drawgl( vo )
for v in zn:
drawgl( v )
for vv in o:
if abs( (v - vv).vlen() - d1 ) < 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) )
drawgl.select( sel )
drawgl.button( 'w_zn', w_zn )
drawgl.button( 'w_si', w_si )
drawgl.start()
p2 += 0.1
redraw()
def dec_2(*args):
global p2
p2 -= 0.1
redraw()
def inc_3(*args):
global p3
p3 += 0.1
redraw()
def dec_3(*args):
global p3
p3 -= 0.1
redraw()
drawgl.button('+1', inc_1)
drawgl.button('-1', dec_1)
drawgl.button('+2', inc_2)
drawgl.button('-2', dec_2)
drawgl.button('+3', inc_3)
drawgl.button('-3', dec_3)
drawgl.start()
drawgl( vo2 )
print r1, r2
def bnext( *args ):
global pos, reps
pos = pos < len( reps ) - 1 and pos + 1 or pos
redraw()
def bprev( *args ):
global pos, reps
pos = pos > 1 and pos - 1 or pos
redraw()
drawgl.button( 'next', bnext )
drawgl.button( 'prev', bprev )
#### loading matrices from file
reps = []
ls = open( 'solutions_K3-K3.txt' ).readlines()
ls.reverse()
while ls:
ls.pop()
mx = []
for i in xrange( 3 ):
t = ls.pop().split()
mx.extend( map( int, [ t[ 2 ], t[ 5 ], t[ 8 ] ] ) )
mx = Mat( *mx )
