adding more to documentation. (bdde24fd) · Commits · 郑智淋 / GB_code

gb_code/csl_generator.py

+39 −6

Original line number	Diff line number	Diff line
		@@ -33,7 +33,11 @@ def get_cubic_sigma(uvw, m, n=1):
		"""
		CSL analytical formula based on the book: 'Interfaces in crystalline materials',
		Sutton and Balluffi, clarendon press, 1996.
		generates possible sigma values given an axis and two int m and n.
		generates possible sigma values.
		arguments:
		uvw -- the axis
		m,n -- two integers (n by default 1)

		"""
		u, v, w = uvw
		sqsum = uu + vv + w*w
		@@ -45,7 +49,10 @@ def get_cubic_sigma(uvw, m, n=1):

		def get_cubic_theta(uvw, m, n=1):
		"""
		generates possible theta values given an axis and two integers m and n.
		generates possible theta values.
		arguments:
		uvw -- the axis
		m,n -- two integers (n by default 1)
		"""
		u, v, w = uvw
		sqsum = uu + vv + w*w
		@@ -87,7 +94,10 @@ def print_list(uvw, limit):

		def rot(a, Theta):
		"""
		produces a rotation matrix from the axis and angle.
		produces a rotation matrix.
		arguments:
		a -- an axis
		Theta -- an angle
		"""
		c = cos(Theta)
		s = sin(Theta)
		@@ -188,6 +198,10 @@ def SymmEquivalent(arr):
		def Tilt_Twist_comp(v1, uvw, m, n):
		"""
		returns the tilt and twist components of a given GB plane.
		arguments:
		v1 -- given gb plane
		uvw -- axis of rotation
		m,n -- the two necessary integers
		"""
		theta = get_cubic_theta(uvw, m, n)
		R = rot(uvw, theta)
		@@ -205,6 +219,12 @@ def Tilt_Twist_comp(v1, uvw, m, n):
		def Create_Possible_GB_Plane_List(uvw, m=5, n=1, lim=5):
		"""
		generates GB planes and specifies the character.

		arguments:
		uvw -- axis of rotation.
		m,n -- the two necessary integers
		lim -- upper limit for the plane indices

		"""
		uvw = np.array(uvw)
		Theta = get_cubic_theta(uvw, m, n)
		@@ -268,6 +288,10 @@ def Create_minimal_cell_Method_1(sigma, uvw, R):
		"""
		finds Minimal cell by means of a numerical search.
		(An alternative analytical method can be used too).
		arguments:
		sigma -- gb sigma
		uvw -- rotation axis
		R -- rotation matrix
		"""
		uvw = np.array(uvw)
		MiniCell_1 = np.zeros([3, 3])
		@@ -294,9 +318,6 @@ def Create_minimal_cell_Method_1(sigma, uvw, R):


		def MiniCell_search(indices, MiniCell_1, R, sigma):
		"""
		a numerical search routine for the minimal cell.
		"""

		tol = 0.001
		# norm1 = norm(indices, axis=1)
		@@ -371,6 +392,11 @@ def Basis(basis):
		def Find_Orthogonal_cell(basis, uvw, m, n, GB1):
		"""
		finds Orthogonal cells from the CSL minimal cells.
		arguments:
		basis -- lattice basis
		uvw -- rotation axis
		m,n -- two necessary integers
		GB1 -- input plane orientation
		"""
		# Changeable limit
		lim = 15
		@@ -563,6 +589,10 @@ def DSC_vec(basis, sigma, minicell):
		"""
		a discrete shift complete (DSC)
		network for the given sigma and minimal cell.
		arguments:
		basis -- a lattice basis(fcc or bcc)
		sigma -- gb sigma
		minicell -- gb minimal cell
		"""
		D_sc = np.round(sigma * (inv(minicell).T), 6).astype(int)
		if basis == 'sc':
		@@ -576,6 +606,9 @@ def DSC_vec(basis, sigma, minicell):
		def CSL_vec(basis, minicell):
		"""
		CSL minimal cell for sc, fcc and bcc.
		arguments:
		basis -- a lattice basis(fcc or bcc)
		minicell -- gb minimal cell
		"""
		C_sc = minicell.copy()
		if basis == 'sc':

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