本文整理汇总了Python中diffpy.Structure.Structure.__setslice__方法的典型用法代码示例。如果您正苦于以下问题：Python Structure.__setslice__方法的具体用法？Python Structure.__setslice__怎么用？Python Structure.__setslice__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diffpy.Structure.Structure的用法示例。
在下文中一共展示了Structure.__setslice__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: supercell
# 需要导入模块: from diffpy.Structure import Structure [as 别名]
# 或者: from diffpy.Structure.Structure import __setslice__ [as 别名]
def supercell(S, mno):
"""Perform supercell expansion for a structure.
New lattice parameters are multiplied and fractional coordinates
divided by corresponding multiplier. New atoms are grouped with
their source in the original cell.
S -- an instance of Structure from diffpy.Structure.
mno -- sequence of 3 integers for cell multipliers along
the a, b and c axes.
Return a new expanded structure instance.
Raise TypeError when S is not Structure instance.
Raise ValueError for invalid mno argument.
"""
# check arguments
if len(mno) != 3:
emsg = "Argument mno must contain 3 numbers."
raise ValueError, emsg
elif min(mno) < 1:
emsg = "Multipliers must be greater or equal 1"
raise ValueError, emsg
if not isinstance(S, Structure):
emsg = "The first argument must be a Structure instance."
raise TypeError, emsg
# convert mno to a tuple of integers so it can be used as range limit.
mno = (int(mno[0]), int(mno[1]), int(mno[2]))
# create return instance
newS = Structure(S)
if mno == (1, 1, 1):
return newS
# back to business
ijklist = [(i,j,k)
for i in range(mno[0])
for j in range(mno[1])
for k in range(mno[2])]
# numpy.floor returns float array
mnofloats = numpy.array(mno, dtype=float)
# build a list of new atoms
newAtoms = []
for a in S:
for ijk in ijklist:
adup = Atom(a)
adup.xyz = (a.xyz + ijk)/mnofloats
newAtoms.append(adup)
# newS can own references in newAtoms, no need to make copies
newS.__setslice__(0, len(newS), newAtoms, copy=False)
# take care of lattice parameters
newS.lattice.setLatPar(
a=mno[0]*S.lattice.a,
b=mno[1]*S.lattice.b,
c=mno[2]*S.lattice.c )
return newS