blender_cnt.py 文件源码

def __init__(self, lattice, m, n):
        self.lattice = lattice
        self.m = m
        self.n = n

        # Chiral vector
        self.c = lattice.pos(m,n)
        self.magC = mag(self.c)
        # Translation vector 
        d = gcd(2*n+m,2*m+n)
        self.t = lattice.pos((2*n+m)/d, -(2*m+n)/d);
        self.magT = mag(self.t)
        # Chiral rotation matrix (rotate a1 along x-axis)
        self.theta = acos(norm(self.c)[0]*copysign(1, self.c[1]))
        self.rotM = np.array([
                [cos(self.theta), sin(self.theta)],
                [-sin(self.theta), cos(self.theta)]]).T

        # Calculate atoms and bonds in unit cell
        self._boundsErr = mag(lattice.pos(0,0,0) - lattice.pos(0,0,1))
        self.indices = self._calcIndices(m, n)
        self.atoms = self._calcAtoms(self.indices)
        self.bonds = self._calcBonds(self.indices)