def makeatoms(self, *args):
self.update_element()
self.update_gui()
if self.legal_element is None or (self.struct.get_active() == 2 and
self.legal_element2 is None):
self.atoms = None
self.pybut.python = None
self.status.set_markup(_("Please specify a consistent set of atoms. "))
else:
n = int(self.n.value)
m = int(self.m.value)
CC = self.bondlength.value
vacuum = self.vacuum.value
orient = self.orient_text[self.orient.get_active()]
elem = self.legal_element
if self.struct.get_active() == 0:
# Extended sheet
self.atoms = graphene_nanoribbon(n, m, type=orient, C_C=CC,
vacc=vacuum, sheet=True,
main_element=elem)
elif self.struct.get_active() == 1:
# Unsaturated nanoribbon
self.atoms = graphene_nanoribbon(n, m, type=orient, C_C=CC,
vacc=vacuum,
main_element=elem)
elif self.struct.get_active() == 2:
# Saturated nanoribbon
elem2 = self.legal_element2
self.atoms = graphene_nanoribbon(n, m, type=orient, C_C=CC,
C_H=self.bondlength2.value,
vacuum=vacuum,
saturated=True,
main_element=elem,
saturate_element=elem2)
else:
raise RuntimeError("Unknown structure in SetupGraphene!")
# Now, rotate into the xy plane (ase.gui's default view plane)
pos = self.atoms.get_positions()
cell = self.atoms.get_cell()
pbc = self.atoms.get_pbc()
cell[1,1], cell[2,2] = cell[2,2], cell[1,1]
x = pos[:,1].copy()
z = pos[:,2].copy()
pos[:,1] = z
pos[:,2] = x
self.atoms.set_cell(cell)
self.atoms.set_positions(pos)
self.atoms.set_pbc([pbc[0], pbc[2], pbc[1]])
# Find the heights of the unit cell
h = np.zeros(3)
uc = self.atoms.get_cell()
for i in range(3):
norm = np.cross(uc[i-1], uc[i-2])
norm /= np.sqrt(np.dot(norm, norm))
h[i] = np.abs(np.dot(norm, uc[i]))
label = label_template % {'natoms' : self.atoms.get_number_of_atoms(),
'symbols' : formula(self.atoms.get_atomic_numbers()),
'volume' : self.atoms.get_volume()}
self.status.set_markup(label)
def material_from_selection(self,*args):
box_selection = self.get_selection()
selection = self.gui.images.selected.copy()
if selection.any():
Z = []
for n in range(len(selection)):
if selection[n]:
Z += [self.gui.images.Z[n]]
name = formula(Z)
if (box_selection == selection).all():
name += ': ' + self.texture_selection.get_text()
texture_button = gtk.combo_box_new_text()
for t in self.finish_list:
texture_button.append_text(t)
texture_button.set_active(1)
transparency = gtk.Adjustment(0,0.0,1.0,0.01)
transparency_spin = gtk.SpinButton(transparency, 0, 0)
transparency_spin.set_digits(2)
delete_button = gtk.Button(stock=gtk.STOCK_DELETE)
alignment = delete_button.get_children()[0]
index = len(self.materials)
delete_button.connect("clicked",self.delete_material,{"n":index})
self.materials += [[True,selection,texture_button,
gtk.Label(_(" transparency: ")),transparency_spin,
gtk.Label(" "),delete_button,gtk.Label()]]
self.materials[-1][-1].set_markup(" "+name)
pack(self.tbox,[self.materials[-1][2],self.materials[-1][3],self.materials[-1][4],
self.materials[-1][5],self.materials[-1][6],self.materials[-1][7]])
else:
oops(_("Can not create new texture! Must have some atoms selected to create a new material!"))
def makeatoms(self, *args):
self.update_element()
if self.legal_element is None:
self.atoms = None
self.pybut.python = None
else:
n = int(self.n.value)
m = int(self.m.value)
symb = self.legal_element
length = int(self.length.value)
bl = self.bondlength.value
self.atoms = nanotube(n, m, length=length, bond=bl, symbol=symb)
# XXX can this be translated?
self.pybut.python = py_template % {'n': n, 'm':m, 'length':length,
'symb':symb, 'bl':bl}
h = np.zeros(3)
uc = self.atoms.get_cell()
for i in range(3):
norm = np.cross(uc[i-1], uc[i-2])
norm /= np.sqrt(np.dot(norm, norm))
h[i] = np.abs(np.dot(norm, uc[i]))
label = label_template % {'natoms' : self.atoms.get_number_of_atoms(),
'symbols' : formula(self.atoms.get_atomic_numbers()),
'volume' : self.atoms.get_volume(),
'diameter' : self.atoms.get_cell()[0][0]/2.0}
self.status.set_markup(label)
def makeatoms(self, *args):
self.update_element()
if self.legal_element is None:
self.atoms = None
self.pybut.python = None
else:
n = int(self.n.value)
m = int(self.m.value)
symb = self.legal_element
length = int(self.length.value)
bl = self.bondlength.value
self.atoms = nanotube(n, m, length=length, bond=bl, symbol=symb)
# XXX can this be translated?
self.pybut.python = py_template % {
'n': n,
'm': m,
'length': length,
'symb': symb,
'bl': bl
}
h = np.zeros(3)
uc = self.atoms.get_cell()
for i in range(3):
norm = np.cross(uc[i - 1], uc[i - 2])
norm /= np.sqrt(np.dot(norm, norm))
h[i] = np.abs(np.dot(norm, uc[i]))
label = label_template % {
'natoms': len(self.atoms),
'symbols': formula(self.atoms.get_atomic_numbers()),
'volume': self.atoms.get_volume(),
'diameter': self.atoms.get_cell()[0][0] / 2.0
}
self.status.set_markup(label)
def makeatoms(self, *args):
self.update_element()
if self.legal_element is None:
self.atoms = None
self.pybut.python = None
else:
n = int(self.n.value)
m = int(self.m.value)
symb = self.legal_element
length = int(self.length.value)
bl = self.bondlength.value
self.atoms = nanotube(n, m, length=length, bond=bl, symbol=symb)
# XXX can this be translated?
self.pybut.python = py_template % {'n': n, 'm':m, 'length':length,
'symb':symb, 'bl':bl}
label = label_template % {'natoms' : len(self.atoms),
'symbols' : formula(self.atoms.get_atomic_numbers()),
'volume' : np.inf,
'diameter' : self.atoms.get_cell()[0][0]/2.0}
self.status.set_markup(label)
def material_from_selection(self, *args):
box_selection = self.get_selection()
selection = self.gui.images.selected.copy()
if selection.any():
Z = []
for n in range(len(selection)):
if selection[n]:
Z += [self.gui.images.Z[n]]
name = formula(Z)
if (box_selection == selection).all():
name += ': ' + self.texture_selection.get_text()
texture_button = gtk.combo_box_new_text()
for t in self.finish_list:
texture_button.append_text(t)
texture_button.set_active(1)
transparency = gtk.Adjustment(0, 0.0, 1.0, 0.01)
transparency_spin = gtk.SpinButton(transparency, 0, 0)
transparency_spin.set_digits(2)
delete_button = gtk.Button(stock=gtk.STOCK_DELETE)
alignment = delete_button.get_children()[0]
index = len(self.materials)
delete_button.connect("clicked", self.delete_material,
{"n": index})
self.materials += [[
True, selection, texture_button,
gtk.Label(_(" transparency: ")), transparency_spin,
gtk.Label(" "), delete_button,
gtk.Label()
]]
self.materials[-1][-1].set_markup(" " + name)
pack(self.tbox, [
self.materials[-1][2], self.materials[-1][3],
self.materials[-1][4], self.materials[-1][5],
self.materials[-1][6], self.materials[-1][7]
])
else:
oops(
_("Can not create new texture! Must have some atoms selected to create a new material!"
))
def update(self, *args):
""" all changes of physical constants are handled here, atoms are set up"""
if self.clearing_in_process:
return True
self.update_element()
a_equals = self.lattice_lequals[0].get_active()
b_equals = self.lattice_lequals[1].get_active()
c_equals = self.lattice_lequals[2].get_active()
alpha_equals = self.lattice_aequals[0].get_active()
beta_equals = self.lattice_aequals[1].get_active()
gamma_equals = self.lattice_aequals[2].get_active()
sym = self.spacegroup.get_text()
valid = True
try:
no = int(sym)
spg = Spacegroup(no).symbol
self.spacegroupinfo.set_label(_('Symbol: %s') % str(spg))
spg = no
except:
try:
no = Spacegroup(sym).no
self.spacegroupinfo.set_label(_('Number: %s') % str(no))
spg = no
except:
self.spacegroupinfo.set_label(_('Invalid Spacegroup!'))
valid = False
if a_equals == 0:
self.lattice_lbuts[0].set_sensitive(True)
elif a_equals == 1:
self.lattice_lbuts[0].set_sensitive(False)
self.lattice_lbuts[0].set_value(self.lattice_lbuts[1].get_value())
elif a_equals == 2:
self.lattice_lbuts[0].set_sensitive(False)
self.lattice_lbuts[0].set_value(self.lattice_lbuts[2].get_value())
else:
self.lattice_lbuts[0].set_sensitive(False)
if b_equals == 0:
self.lattice_lbuts[1].set_sensitive(True)
elif b_equals == 1:
self.lattice_lbuts[1].set_sensitive(False)
self.lattice_lbuts[1].set_value(self.lattice_lbuts[0].get_value())
elif b_equals == 2:
self.lattice_lbuts[1].set_sensitive(False)
self.lattice_lbuts[1].set_value(self.lattice_lbuts[2].get_value())
else:
self.lattice_lbuts[1].set_sensitive(False)
if c_equals == 0:
self.lattice_lbuts[2].set_sensitive(True)
elif c_equals == 1:
self.lattice_lbuts[2].set_sensitive(False)
self.lattice_lbuts[2].set_value(self.lattice_lbuts[0].get_value())
elif c_equals == 2:
self.lattice_lbuts[2].set_sensitive(False)
self.lattice_lbuts[2].set_value(self.lattice_lbuts[1].get_value())
else:
self.lattice_lbuts[2].set_sensitive(False)
if alpha_equals == 0:
self.lattice_abuts[0].set_sensitive(True)
elif alpha_equals == 1:
self.lattice_abuts[0].set_sensitive(False)
self.lattice_abuts[0].set_value(self.lattice_abuts[1].get_value())
elif alpha_equals == 2:
self.lattice_abuts[0].set_sensitive(False)
self.lattice_abuts[0].set_value(self.lattice_abuts[2].get_value())
else:
self.lattice_abuts[0].set_sensitive(False)
if beta_equals == 0:
self.lattice_abuts[1].set_sensitive(True)
elif beta_equals == 1:
self.lattice_abuts[1].set_sensitive(False)
self.lattice_abuts[1].set_value(self.lattice_abuts[0].get_value())
elif beta_equals == 2:
self.lattice_abuts[1].set_sensitive(False)
self.lattice_abuts[1].set_value(self.lattice_abuts[2].get_value())
else:
self.lattice_abuts[1].set_sensitive(False)
if gamma_equals == 0:
self.lattice_abuts[2].set_sensitive(True)
elif gamma_equals == 1:
self.lattice_abuts[2].set_sensitive(False)
self.lattice_abuts[2].set_value(self.lattice_abuts[0].get_value())
elif gamma_equals == 2:
self.lattice_abuts[2].set_sensitive(False)
self.lattice_abuts[2].set_value(self.lattice_abuts[1].get_value())
else:
self.lattice_abuts[2].set_sensitive(False)
valid = len(self.elements[0][0].get_text()) and valid
self.get_data.set_sensitive(valid and self.get_n_elements() == 1
and self.update_element())
self.atoms = None
if valid:
basis_count = -1
for el in self.elements:
if el[-1]:
basis_count += 1
if basis_count:
symbol_str = '['
basis_str = "["
symbol = []
basis = []
else:
symbol_str = ''
basis_str = ''
basis = None
for el in self.elements:
if el[-1]:
symbol_str += "'" + el[0].get_text() + "'"
if basis_count:
symbol_str += ','
symbol += [el[0].get_text()]
exec 'basis += [[float(' + el[1].get_text(
) + '),float(' + el[2].get_text(
) + '),float(' + el[3].get_text() + ')]]'
else:
symbol = el[0].get_text()
exec 'basis = [[float(' + el[1].get_text(
) + '),float(' + el[2].get_text(
) + '),float(' + el[3].get_text() + ')]]'
basis_str += '[' + el[1].get_text() + ',' + el[2].get_text(
) + ',' + el[3].get_text() + '],'
basis_str = basis_str[:-1]
if basis_count:
symbol_str = symbol_str[:-1] + ']'
basis_str += ']'
size_str = '(' + str(int(self.size[0].get_value())) + ',' + str(
int(self.size[1].get_value())) + ',' + str(
int(self.size[2].get_value())) + ')'
size = (int(self.size[0].get_value()),
int(self.size[1].get_value()),
int(self.size[2].get_value()))
cellpar_str = ''
cellpar = []
for i in self.lattice_lbuts:
cellpar_str += str(i.get_value()) + ','
cellpar += [i.get_value()]
for i in self.lattice_abuts:
cellpar_str += str(i.get_value()) + ','
cellpar += [i.get_value()]
cellpar_str = '[' + cellpar_str[:-1] + ']'
args = {
'symbols': symbol,
'basis': basis,
'size': size,
'spacegroup': spg,
'cellpar': cellpar
}
args_str = {
'symbols': symbol_str,
'basis': basis_str,
'size': size_str,
'spacegroup': spg,
'cellpar': cellpar_str
}
self.pybut.python = py_template % args_str
try:
self.atoms = crystal(**args)
label = label_template % {
'natoms': self.atoms.get_number_of_atoms(),
'symbols': formula(self.atoms.get_atomic_numbers()),
'volume': self.atoms.get_volume()
}
self.status.set_label(label)
except:
self.atoms = None
self.status.set_markup(
_("Please specify a consistent set of atoms."))
else:
self.atoms = None
self.status.set_markup(
_("Please specify a consistent set of atoms."))
def update(self, *args):
""" all changes of physical constants are handled here, atoms are set up"""
if self.clearing_in_process:
return True
self.update_element()
a_equals = self.lattice_lequals[0].get_active()
b_equals = self.lattice_lequals[1].get_active()
c_equals = self.lattice_lequals[2].get_active()
alpha_equals = self.lattice_aequals[0].get_active()
beta_equals = self.lattice_aequals[1].get_active()
gamma_equals = self.lattice_aequals[2].get_active()
sym = self.spacegroup.get_text()
valid = True
try:
no = int(sym)
spg = Spacegroup(no).symbol
self.spacegroupinfo.set_label(_('Symbol: %s') % str(spg))
spg = no
except:
try:
no = Spacegroup(sym).no
self.spacegroupinfo.set_label(_('Number: %s') % str(no))
spg = no
except:
self.spacegroupinfo.set_label(_('Invalid Spacegroup!'))
valid = False
if a_equals == 0:
self.lattice_lbuts[0].set_sensitive(True)
elif a_equals == 1:
self.lattice_lbuts[0].set_sensitive(False)
self.lattice_lbuts[0].set_value(self.lattice_lbuts[1].get_value())
elif a_equals == 2:
self.lattice_lbuts[0].set_sensitive(False)
self.lattice_lbuts[0].set_value(self.lattice_lbuts[2].get_value())
else:
self.lattice_lbuts[0].set_sensitive(False)
if b_equals == 0:
self.lattice_lbuts[1].set_sensitive(True)
elif b_equals == 1:
self.lattice_lbuts[1].set_sensitive(False)
self.lattice_lbuts[1].set_value(self.lattice_lbuts[0].get_value())
elif b_equals == 2:
self.lattice_lbuts[1].set_sensitive(False)
self.lattice_lbuts[1].set_value(self.lattice_lbuts[2].get_value())
else:
self.lattice_lbuts[1].set_sensitive(False)
if c_equals == 0:
self.lattice_lbuts[2].set_sensitive(True)
elif c_equals == 1:
self.lattice_lbuts[2].set_sensitive(False)
self.lattice_lbuts[2].set_value(self.lattice_lbuts[0].get_value())
elif c_equals == 2:
self.lattice_lbuts[2].set_sensitive(False)
self.lattice_lbuts[2].set_value(self.lattice_lbuts[1].get_value())
else:
self.lattice_lbuts[2].set_sensitive(False)
if alpha_equals == 0:
self.lattice_abuts[0].set_sensitive(True)
elif alpha_equals == 1:
self.lattice_abuts[0].set_sensitive(False)
self.lattice_abuts[0].set_value(self.lattice_abuts[1].get_value())
elif alpha_equals == 2:
self.lattice_abuts[0].set_sensitive(False)
self.lattice_abuts[0].set_value(self.lattice_abuts[2].get_value())
else:
self.lattice_abuts[0].set_sensitive(False)
if beta_equals == 0:
self.lattice_abuts[1].set_sensitive(True)
elif beta_equals == 1:
self.lattice_abuts[1].set_sensitive(False)
self.lattice_abuts[1].set_value(self.lattice_abuts[0].get_value())
elif beta_equals == 2:
self.lattice_abuts[1].set_sensitive(False)
self.lattice_abuts[1].set_value(self.lattice_abuts[2].get_value())
else:
self.lattice_abuts[1].set_sensitive(False)
if gamma_equals == 0:
self.lattice_abuts[2].set_sensitive(True)
elif gamma_equals == 1:
self.lattice_abuts[2].set_sensitive(False)
self.lattice_abuts[2].set_value(self.lattice_abuts[0].get_value())
elif gamma_equals == 2:
self.lattice_abuts[2].set_sensitive(False)
self.lattice_abuts[2].set_value(self.lattice_abuts[1].get_value())
else:
self.lattice_abuts[2].set_sensitive(False)
valid = len(self.elements[0][0].get_text()) and valid
self.get_data.set_sensitive(valid and self.get_n_elements() == 1 and
self.update_element())
self.atoms = None
if valid:
basis_count = -1
for el in self.elements:
if el[-1]:
basis_count += 1
if basis_count:
symbol_str = '['
basis_str = "["
symbol = []
basis = []
else:
symbol_str = ''
basis_str = ''
basis = None
for el in self.elements:
if el[-1]:
symbol_str += "'" + el[0].get_text() + "'"
if basis_count:
symbol_str += ','
symbol += [el[0].get_text()]
exec('basis += [[float(' + el[1].get_text(
) + '),float(' + el[2].get_text() + '),float(' + el[3]
.get_text() + ')]]')
else:
symbol = el[0].get_text()
exec('basis = [[float(' + el[1].get_text() + '),float('
+ el[2].get_text() + '),float(' + el[3].get_text(
) + ')]]')
basis_str += '[' + el[1].get_text() + ',' + el[2].get_text(
) + ',' + el[3].get_text() + '],'
basis_str = basis_str[:-1]
if basis_count:
symbol_str = symbol_str[:-1] + ']'
basis_str += ']'
size_str = '(' + str(int(self.size[0].get_value())) + ',' + str(
int(self.size[1].get_value())) + ',' + str(
int(self.size[2].get_value())) + ')'
size = (int(self.size[0].get_value()),
int(self.size[1].get_value()),
int(self.size[2].get_value()))
cellpar_str = ''
cellpar = []
for i in self.lattice_lbuts:
cellpar_str += str(i.get_value()) + ','
cellpar += [i.get_value()]
for i in self.lattice_abuts:
cellpar_str += str(i.get_value()) + ','
cellpar += [i.get_value()]
cellpar_str = '[' + cellpar_str[:-1] + ']'
args = {
'symbols': symbol,
'basis': basis,
'size': size,
'spacegroup': spg,
'cellpar': cellpar
}
args_str = {
'symbols': symbol_str,
'basis': basis_str,
'size': size_str,
'spacegroup': spg,
'cellpar': cellpar_str
}
self.pybut.python = py_template % args_str
try:
self.atoms = crystal(**args)
label = label_template % {
'natoms': len(self.atoms),
'symbols': formula(self.atoms.get_atomic_numbers()),
'volume': self.atoms.get_volume()
}
self.status.set_label(label)
except:
self.atoms = None
self.status.set_markup(
_("Please specify a consistent set of atoms."))
else:
self.atoms = None
self.status.set_markup(
_("Please specify a consistent set of atoms."))
def update(self, *args):
""" all changes of physical constants are handled here, atoms are set up"""
if self.clearing_in_process:
return True
self.update_element()
a_equals = self.lattice_lequals[0].get_active()
b_equals = self.lattice_lequals[1].get_active()
c_equals = self.lattice_lequals[2].get_active()
alpha_equals = self.lattice_aequals[0].get_active()
beta_equals = self.lattice_aequals[1].get_active()
gamma_equals = self.lattice_aequals[2].get_active()
sym = self.spacegroup.get_text()
valid = True
try:
no = int(sym)
spg = Spacegroup(no).symbol
self.spacegroupinfo.set_label(_("Symbol: %s") % str(spg))
spg = no
except:
try:
no = Spacegroup(sym).no
self.spacegroupinfo.set_label(_("Number: %s") % str(no))
spg = no
except:
self.spacegroupinfo.set_label(_("Invalid Spacegroup!"))
valid = False
if a_equals == 0:
self.lattice_lbuts[0].set_sensitive(True)
elif a_equals == 1:
self.lattice_lbuts[0].set_sensitive(False)
self.lattice_lbuts[0].set_value(self.lattice_lbuts[1].get_value())
elif a_equals == 2:
self.lattice_lbuts[0].set_sensitive(False)
self.lattice_lbuts[0].set_value(self.lattice_lbuts[2].get_value())
else:
self.lattice_lbuts[0].set_sensitive(False)
if b_equals == 0:
self.lattice_lbuts[1].set_sensitive(True)
elif b_equals == 1:
self.lattice_lbuts[1].set_sensitive(False)
self.lattice_lbuts[1].set_value(self.lattice_lbuts[0].get_value())
elif b_equals == 2:
self.lattice_lbuts[1].set_sensitive(False)
self.lattice_lbuts[1].set_value(self.lattice_lbuts[2].get_value())
else:
self.lattice_lbuts[1].set_sensitive(False)
if c_equals == 0:
self.lattice_lbuts[2].set_sensitive(True)
elif c_equals == 1:
self.lattice_lbuts[2].set_sensitive(False)
self.lattice_lbuts[2].set_value(self.lattice_lbuts[0].get_value())
elif c_equals == 2:
self.lattice_lbuts[2].set_sensitive(False)
self.lattice_lbuts[2].set_value(self.lattice_lbuts[1].get_value())
else:
self.lattice_lbuts[2].set_sensitive(False)
if alpha_equals == 0:
self.lattice_abuts[0].set_sensitive(True)
elif alpha_equals == 1:
self.lattice_abuts[0].set_sensitive(False)
self.lattice_abuts[0].set_value(self.lattice_abuts[1].get_value())
elif alpha_equals == 2:
self.lattice_abuts[0].set_sensitive(False)
self.lattice_abuts[0].set_value(self.lattice_abuts[2].get_value())
else:
self.lattice_abuts[0].set_sensitive(False)
if beta_equals == 0:
self.lattice_abuts[1].set_sensitive(True)
elif beta_equals == 1:
self.lattice_abuts[1].set_sensitive(False)
self.lattice_abuts[1].set_value(self.lattice_abuts[0].get_value())
elif beta_equals == 2:
self.lattice_abuts[1].set_sensitive(False)
self.lattice_abuts[1].set_value(self.lattice_abuts[2].get_value())
else:
self.lattice_abuts[1].set_sensitive(False)
if gamma_equals == 0:
self.lattice_abuts[2].set_sensitive(True)
elif gamma_equals == 1:
self.lattice_abuts[2].set_sensitive(False)
self.lattice_abuts[2].set_value(self.lattice_abuts[0].get_value())
elif gamma_equals == 2:
self.lattice_abuts[2].set_sensitive(False)
self.lattice_abuts[2].set_value(self.lattice_abuts[1].get_value())
else:
self.lattice_abuts[2].set_sensitive(False)
valid = len(self.elements[0][0].get_text()) and valid
self.get_data.set_sensitive(valid and self.get_n_elements() == 1 and self.update_element())
self.atoms = None
if valid:
basis_count = -1
for el in self.elements:
if el[-1]:
basis_count += 1
if basis_count:
symbol_str = "["
basis_str = "["
symbol = []
basis = []
else:
symbol_str = ""
basis_str = ""
basis = None
for el in self.elements:
if el[-1]:
symbol_str += "'" + el[0].get_text() + "'"
if basis_count:
symbol_str += ","
symbol += [el[0].get_text()]
exec "basis += [[float(" + el[1].get_text() + "),float(" + el[2].get_text() + "),float(" + el[
3
].get_text() + ")]]"
else:
symbol = el[0].get_text()
exec "basis = [[float(" + el[1].get_text() + "),float(" + el[2].get_text() + "),float(" + el[
3
].get_text() + ")]]"
basis_str += "[" + el[1].get_text() + "," + el[2].get_text() + "," + el[3].get_text() + "],"
basis_str = basis_str[:-1]
if basis_count:
symbol_str = symbol_str[:-1] + "]"
basis_str += "]"
size_str = (
"("
+ str(int(self.size[0].get_value()))
+ ","
+ str(int(self.size[1].get_value()))
+ ","
+ str(int(self.size[2].get_value()))
+ ")"
)
size = (int(self.size[0].get_value()), int(self.size[1].get_value()), int(self.size[2].get_value()))
cellpar_str = ""
cellpar = []
for i in self.lattice_lbuts:
cellpar_str += str(i.get_value()) + ","
cellpar += [i.get_value()]
for i in self.lattice_abuts:
cellpar_str += str(i.get_value()) + ","
cellpar += [i.get_value()]
cellpar_str = "[" + cellpar_str[:-1] + "]"
args = {"symbols": symbol, "basis": basis, "size": size, "spacegroup": spg, "cellpar": cellpar}
args_str = {
"symbols": symbol_str,
"basis": basis_str,
"size": size_str,
"spacegroup": spg,
"cellpar": cellpar_str,
}
self.pybut.python = py_template % args_str
try:
self.atoms = crystal(**args)
label = label_template % {
"natoms": self.atoms.get_number_of_atoms(),
"symbols": formula(self.atoms.get_atomic_numbers()),
"volume": self.atoms.get_volume(),
}
self.status.set_label(label)
except:
self.atoms = None
self.status.set_markup(_("Please specify a consistent set of atoms."))
else:
self.atoms = None
self.status.set_markup(_("Please specify a consistent set of atoms."))
