Adding to documentation. (f1fbfad1) · Commits · 郑智淋 / GB_code

gb_code/csl_generator.py

+5 −5

Original line number	Diff line number	Diff line
		@@ -45,7 +45,7 @@ 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 int m and n.
		generates possible theta values given an axis and two integers m and n.
		"""
		u, v, w = uvw
		sqsum = uu + vv + w*w
		@@ -76,7 +76,7 @@ def get_theta_m_n_list(uvw, sigma):

		def print_list(uvw, limit):
		"""
		prints a list of smallest sigmas/angles for a given axis.
		prints a list of smallest sigmas/angles for a given axis(uvw).
		"""
		for i in range(limit):
		tt = get_theta_m_n_list(uvw, i)
		@@ -87,7 +87,7 @@ def print_list(uvw, limit):

		def rot(a, Theta):
		"""
		produces a rotation matrix from the angle and axis.
		produces a rotation matrix from the axis and angle.
		"""
		c = cos(Theta)
		s = sin(Theta)
		@@ -204,7 +204,7 @@ def Tilt_Twist_comp(v1, uvw, m, n):

		def Create_Possible_GB_Plane_List(uvw, m=5, n=1, lim=5):
		"""
		generate GB planes and specifies the character.
		generates GB planes and specifies the character.
		"""
		uvw = np.array(uvw)
		Theta = get_cubic_theta(uvw, m, n)
		@@ -295,7 +295,7 @@ def Create_minimal_cell_Method_1(sigma, uvw, R):

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

		tol = 0.001

+4 −2

Original line number	Diff line number	Diff line
		@@ -52,7 +52,8 @@ class GB_character:

		def ParseGB(self, axis, basis, LatP, m, n, gb):
		"""
		parses the GB input.
		parses the GB input axis, basis, lattice parameter,
		m and n integers and gb plane.
		"""
		self.axis = np.array(axis)
		self.m = int(m)
		@@ -88,7 +89,8 @@ class GB_character:
		dim1=1, dim2=1, dim3=1, file='LAMMPS',
		**kwargs):
		"""
		parses the arguments and writes the final structure to the file.
		parses the arguments overlap distance, dimensions, rigid body translate
		and file type and writes the final structure to the file.
		Possible keys:
		(whichG, a, b)
		"""