def makeZigzag(nn,aCC=1.419398,r=None,x_shift=0.0,y_shift=0.0,z_shift=0.0):
s=Structure()
s.setCartesian()
s.comment="zigzag (%d,0), aCC=%f"%(nn,aCC)
shift = 0.0
fi = 2*pi/nn
if r is None:
r = aCC*sqrt(3.0)/4/sin(fi/4)
for i in range(0,nn):
ffi=fi*i
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
shift = shift + aCC/2
for i in range(0,nn):
ffi=fi*(i+0.5)
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
shift = shift + aCC
for i in range(0,nn):
ffi=fi*(i+0.5)
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
shift = shift + aCC/2
for i in range(0,nn):
ffi=fi*(i)
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
s.basis[0][0] = 2*r+7
s.basis[1][1] = 2*r+7
s.basis[2][2] = shift
s.R = r
return s
def makeArmchair(nn,
aCC=1.419398,
r=None,
x_shift=0.0,
y_shift=0.0,
z_shift=0.0):
s = Structure()
s.setCartesian()
s.comment = "armchair (%d,%d), aCC=%f" % (nn, nn, aCC)
shift = 0.0
fi = 2 * pi / nn
al = 2 * atan(2 * sin(fi / 4) / (1 + 2 * cos(fi / 4)))
be = fi / 2 - al
if r is None:
r = aCC / 2 / sin(al / 2)
for i in range(0, nn):
ffi = fi * i
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
for i in range(0, nn):
ffi = al + fi * i
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
shift = shift + aCC * sqrt(3.0) / 2
for i in range(0, nn):
ffi = al + be + fi * (i)
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
for i in range(0, nn):
ffi = 2 * al + be + fi * (i)
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
shift = shift + aCC * sqrt(3.0) / 2
s.basis[0][0] = 2 * r + 7
s.basis[1][1] = 2 * r + 7
s.basis[2][2] = shift
s.R = r
return s
def makeZigzag(nn,
aCC=1.419398,
r=None,
x_shift=0.0,
y_shift=0.0,
z_shift=0.0):
s = Structure()
s.setCartesian()
s.comment = "zigzag (%d,0), aCC=%f" % (nn, aCC)
shift = 0.0
fi = 2 * pi / nn
if r is None:
r = aCC * sqrt(3.0) / 4 / sin(fi / 4)
for i in range(0, nn):
ffi = fi * i
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
shift = shift + aCC / 2
for i in range(0, nn):
ffi = fi * (i + 0.5)
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
shift = shift + aCC
for i in range(0, nn):
ffi = fi * (i + 0.5)
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
shift = shift + aCC / 2
for i in range(0, nn):
ffi = fi * (i)
s.appendAtom(
0,
Vector(x_shift + r * cos(ffi), y_shift + r * sin(ffi),
z_shift + shift))
s.basis[0][0] = 2 * r + 7
s.basis[1][1] = 2 * r + 7
s.basis[2][2] = shift
s.R = r
return s
def makeArmchair(nn,aCC=1.419398,r=None,x_shift=0.0,y_shift=0.0,z_shift=0.0):
s=Structure()
s.setCartesian()
s.comment="armchair (%d,%d), aCC=%f"%(nn,nn,aCC)
shift = 0.0
fi = 2*pi/nn
al = 2*atan(2*sin(fi/4)/(1+2*cos(fi/4)))
be = fi/2-al
if r is None:
r = aCC/2/sin(al/2)
for i in range(0,nn):
ffi=fi*i
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
for i in range(0,nn):
ffi=al+fi*i
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
shift = shift + aCC*sqrt(3.0)/2
for i in range(0,nn):
ffi=al+be+fi*(i)
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
for i in range(0,nn):
ffi=2*al+be+fi*(i)
s.appendAtom(0,Vector(x_shift+r*cos(ffi),y_shift+r*sin(ffi),z_shift+shift))
shift = shift + aCC*sqrt(3.0)/2
s.basis[0][0] = 2*r+7
s.basis[1][1] = 2*r+7
s.basis[2][2] = shift
s.R = r
return s