本文整理汇总了Python中ase.lattice.cubic.FaceCenteredCubic.pbc[2]方法的典型用法代码示例。如果您正苦于以下问题：Python FaceCenteredCubic.pbc[2]方法的具体用法？Python FaceCenteredCubic.pbc[2]怎么用？Python FaceCenteredCubic.pbc[2]使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类ase.lattice.cubic.FaceCenteredCubic的用法示例。
在下文中一共展示了FaceCenteredCubic.pbc[2]方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: fcc211
# 需要导入模块: from ase.lattice.cubic import FaceCenteredCubic [as 别名]
# 或者: from ase.lattice.cubic.FaceCenteredCubic import pbc[2] [as 别名]
def fcc211(symbol, size, a=None, vacuum=None, orthogonal=True):
"""FCC(211) surface.
Does not currently support special adsorption sites.
Currently only implemented for *orthogonal=True* with size specified
as (i, j, k), where i, j, and k are number of atoms in each direction.
i must be divisible by 3 to accommodate the step width.
"""
if not orthogonal:
raise NotImplementedError('Only implemented for orthogonal '
'unit cells.')
if size[0] % 3 != 0:
raise NotImplementedError('First dimension of size must be '
'divisible by 3.')
atoms = FaceCenteredCubic(symbol,
directions=[[1, -1, -1],
[0, 2, -2],
[2, 1, 1]],
miller=(None, None, (2, 1, 1)),
latticeconstant=a,
size=(1, 1, 1),
pbc=True)
z = (size[2] + 1) // 2
atoms = atoms.repeat((size[0] // 3, size[1], z))
if size[2] % 2: # Odd: remove bottom layer and shrink cell.
remove_list = [atom.index for atom in atoms
if atom.z < atoms[1].z]
del atoms[remove_list]
dz = atoms[0].z
atoms.translate((0., 0., -dz))
atoms.cell[2][2] -= dz
atoms.cell[2] = 0.0
atoms.pbc[2] = False
if vacuum:
atoms.center(vacuum, axis=2)
# Renumber systematically from top down.
orders = [(atom.index, round(atom.x, 3), round(atom.y, 3),
-round(atom.z, 3), atom.index) for atom in atoms]
orders.sort(key=itemgetter(3, 1, 2))
newatoms = atoms.copy()
for index, order in enumerate(orders):
newatoms[index].position = atoms[order[0]].position.copy()
return newatoms