def __str__(self):
if self.transgen == canonical:
return "{" + self.symmetry.__str__() + "}"
else:
transgenblock = bp.block(
[[self.transgen.liste[j].value.liste[i].liste[0].__str__() + " "
for j in range(3)] for i in range(3)])
return bp.block([["{" + self.symmetry.__str__() + "}", ],
[transgenblock, ]])
def __str__(self):
if self.transgen == canonical:
return "{" + self.symmetry.__str__() + "}"
else:
transgenblock = bp.block([[
self.transgen.liste[j].value.liste[i].liste[0].__str__() + " "
for j in range(3)
] for i in range(3)])
return bp.block([[
"{" + self.symmetry.__str__() + "}",
], [
transgenblock,
]])
def test_block():
liste = [["a", ], ["a\nb", "aaa"], ["aa\naa", "b"]]
assert bp.block(liste) == " a \n"\
" aaaa\n"\
" b \n"\
"aa b\n"\
"aa "
def __str__(self):
return bp.block([
[
"Atom", " " + self.name, " " + self.typ,
" " + self.pos.__str__()
],
])
def __str__(self):
liste_strings = [["Spacegroup", ''], ["----------", ''],
[self.transgen.__str__(), '']]
for coset in self.liste_cosets:
liste_strings.append(['', coset.symmetry.__str__()])
return bp.block(liste_strings)
def atomtable_equalnames(liste, atomset):
assert isinstance(liste, list), \
"First Argument must be of type list."
for atomname in liste:
assert isinstance(atomname, str), \
"First Argument must be a list " \
"of str."
assert isinstance(atomset, cr.Atomset), \
"Second argument must by of type Atomset."
for atom in atomset.menge:
assert (atom.name in liste), \
"The list does not contain an atom " \
"named %s ." % atom.name
stringliste = [[" name", " type", " x ", " y ", " z "],
[" ----", " ----", " ---", " ---", " ---"]]
for atomname in liste:
how_often = 0
for atom in atomset.menge:
if (atom.name == atomname):
how_often += 1
stringliste.append(
[" " + atom.name,
" " + atom.typ,
" " + atom.pos.x().__str__(),
" " + atom.pos.y().__str__(),
" " + atom.pos.z().__str__()])
# assert (how_often == 1), \
# "There are %i atoms named "\
# "%s in the atomset" \
# %(how_often, atomname)
string = bp.block(stringliste)
return string
def __str__(self):
liste_strings = [["Spacegroup", ''],
["----------", ''],
[self.transgen.__str__(), '']]
for coset in self.liste_cosets:
liste_strings.append(['', coset.symmetry.__str__()])
return bp.block(liste_strings)
def __str__(self):
if self == canonical:
return "canonical"
else:
return bp.block([["Transgen",
self.liste[0].value.block(0, 3, 0, 1).__str__(), ' ',
self.liste[1].value.block(0, 3, 0, 1).__str__(), ' ',
self.liste[2].value.block(0, 3, 0, 1).__str__()], ])
def __mul__(self, right):
assert isinstance(right, Coset), \
"Cannot multiply Coset with %s ." % (type(right))
assert self.transgen == right.transgen, \
"Can only multiply two Cosets with the same Transgen, "\
"but " + bp.block([[self.transgen.__str__(),
" != ",
right.transgen.__str__()]])
return Coset(self.symmetry * right.symmetry, self.transgen)
def __str__(self):
return "Cellparameters\n" + \
bp.block([["a", " b", " c", " alpha", " beta", " gamma"],
[self.a.__str__(),
" " + self.b.__str__(),
" " + self.c.__str__(),
" " + self.alpha.__str__(),
" " + self.beta.__str__(),
" " + self.gamma.__str__()]])
def __str__(self):
return "Cellparameters\n" + \
bp.block([["a", " b", " c", " alpha", " beta", " gamma"],
[self.a.__str__(),
" " + self.b.__str__(),
" " + self.c.__str__(),
" " + self.alpha.__str__(),
" " + self.beta.__str__(),
" " + self.gamma.__str__()]])
def __mul__(self, right):
assert isinstance(right, Coset), \
"Cannot multiply Coset with %s ." % (type(right))
assert self.transgen == right.transgen, \
"Can only multiply two Cosets with the same Transgen, "\
"but " + bp.block([[self.transgen.__str__(),
" != ",
right.transgen.__str__()]])
return Coset(self.symmetry * right.symmetry, self.transgen)
def __str__(self):
if self == canonical:
return "canonical"
else:
return bp.block([
[
"Transgen", self.liste[0].value.block(0, 3, 0,
1).__str__(), ' ',
self.liste[1].value.block(0, 3, 0, 1).__str__(), ' ',
self.liste[2].value.block(0, 3, 0, 1).__str__()
],
])
def __str__(self):
# The Atoms are printed in alphabetically order with regard to
# the name, and if name is equal, with regard to the type.
strings = [
["Atomset\n"
"-------"],
]
liste = [atom for atom in self.menge]
atomliste = []
momentumliste = []
bondliste = []
faceliste = []
subsetliste = []
for item in self.menge:
if isinstance(item, Atom):
atomliste.append(item)
elif isinstance(item, Momentum):
momentumliste.append(item)
elif isinstance(item, Bond):
bondliste.append(item)
elif isinstance(item, Face):
faceliste.append(item)
elif isinstance(item, Subset):
subsetliste.append(item)
types = [atom.typ for atom in atomliste]
indexes = [i for (j, i) in sorted(zip(types, range(len(atomliste))))]
names = [atomliste[i].name for i in indexes]
indexes = [i for (j, i) in sorted(zip(names, indexes))]
print(indexes)
for i in indexes:
strings.append(["", atomliste[i].__str__()])
strings.append([""])
for momentum in momentumliste:
strings.append(["", str(momentum)])
for bond in bondliste:
strings.append(["", str(bond)])
for face in faceliste:
strings.append(["", str(face)])
for subset in subsetliste:
strings.append(["", str(subset)])
return bp.block(strings)
def __str__(self):
# The Atoms are printed in alphabetically order with regard to
# the name, and if name is equal, with regard to the type.
strings = [["Atomset\n"
"-------"], ]
liste = [atom for atom in self.menge]
atomliste = []
momentumliste = []
bondliste = []
faceliste = []
subsetliste = []
for item in self.menge:
if isinstance(item, Atom):
atomliste.append(item)
elif isinstance(item, Momentum):
momentumliste.append(item)
elif isinstance(item, Bond):
bondliste.append(item)
elif isinstance(item, Face):
faceliste.append(item)
elif isinstance(item, Subset):
subsetliste.append(item)
types = [atom.typ for atom in atomliste]
indexes = [i for (j, i) in sorted(zip(types, range(len(atomliste))))]
names = [atomliste[i].name for i in indexes]
indexes = [i for (j, i) in sorted(zip(names, indexes))]
print(indexes)
for i in indexes:
strings.append(["", atomliste[i].__str__()])
strings.append([""])
for momentum in momentumliste:
strings.append(["", str(momentum)])
for bond in bondliste:
strings.append(["", str(bond)])
for face in faceliste:
strings.append(["", str(face)])
for subset in subsetliste:
strings.append(["", str(subset)])
return bp.block(strings)
def __str__(self):
return bp.block([["Pos", self.value.block(0, 3, 0, 1).__str__()], ])
def __str__(self):
return bp.block([["Atom", " " + self.name,
" " + self.typ, " " + self.pos.__str__()], ])
def __str__(self):
return bp.block([["Metric", self.value.__str__()]])
def __str__(self):
return bp.block([["Rec", self.value.block(0, 1, 0, 3).__str__()], ])
def __str__(self):
return bp.block([
["Pos", self.value.block(0, 3, 0, 1).__str__()],
])
def __str__(self):
return bp.block([["Operator", self.value.__str__()], ])
def __str__(self):
return bp.block([
["Operator", self.value.__str__()],
])
def __str__(self):
return bp.block([["Metric", self.value.__str__()]])
def __str__(self):
return bp.block([
["Rec", self.value.block(0, 1, 0, 3).__str__()],
])
