本文整理汇总了Python中structure.Structure.tile方法的典型用法代码示例。如果您正苦于以下问题：Python Structure.tile方法的具体用法？Python Structure.tile怎么用？Python Structure.tile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structure.Structure的用法示例。
在下文中一共展示了Structure.tile方法的3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: make_movie
# 需要导入模块: from structure import Structure [as 别名]
# 或者: from structure.Structure import tile [as 别名]
def make_movie(self,filename,filepath=None):
if 'structures' in self:
from structure import Structure
if filepath==None:
filepath = os.path.join(self.abspath,filename)
else:
filepath = os.path.join(filepath,filename)
#end if
movie = ''
structures = self.structures
aA = convert(self.input.system['celldm(1)'],'B','A')
cell = self.input.cell_parameters.vectors
for i in range(len(structures)):
s = structures[i]
struct = Structure(elem=s.atoms,pos=s.positions,axes=cell,scale=aA,units='A')
struct=struct.tile(2,2,2)
ss=struct.write_xyz()
movie += ss
open(filepath,'w').write(movie)示例2: PhysicalSystem
# 需要导入模块: from structure import Structure [as 别名]
# 或者: from structure.Structure import tile [as 别名]
#.........这里部分代码省略.........
if new not in self.valency:
self.valency[new] = self.valency[old]
#end if
del self.valency[old]
#end if
#end for
self.valency_in = self.valency
#end if
if self.folded_system!=None and folded:
self.folded_system.rename(folded=folded,**name_pairs)
#end if
#end def rename
def copy(self):
cp = DevBase.copy(self)
if self.folded_system!=None and self.structure.folded_structure!=None:
del cp.folded_system.structure
cp.folded_system.structure = cp.structure.folded_structure
#end if
return cp
#end def copy
def load(self,filepath):
DevBase.load(self,filepath)
if self.folded_system!=None and self.structure.folded_structure!=None:
del self.folded_system.structure
self.folded_system.structure = self.structure.folded_structure
#end if
#end def load
def tile(self,*td,**kwargs):
extensive = True
net_spin = None
if 'extensive' in kwargs:
extensive = kwargs['extensive']
#end if
if 'net_spin' in kwargs:
net_spin = kwargs['net_spin']
#end if
supercell = self.structure.tile(*td)
supercell.remove_folded()
if extensive:
ncells = int(round(supercell.volume()/self.structure.volume()))
net_charge = ncells*self.net_charge
if net_spin is None:
net_spin = ncells*self.net_spin
#end if
else:
net_charge = self.net_charge
if net_spin is None:
net_spin = self.net_spin
#end if
#end if
system = self.copy()
supersystem = PhysicalSystem(
structure = supercell,
net_charge = net_charge,
net_spin = net_spin,
**self.valency
)
supersystem.folded_system = system
supersystem.structure.set_folded(system.structure)
return supersystem示例3: PhysicalSystem
# 需要导入模块: from structure import Structure [as 别名]
# 或者: from structure.Structure import tile [as 别名]
#.........这里部分代码省略.........
if self.folded_system!=None:
self.folded_system.change_units(units)
#end if
#end def change_units
def group_atoms(self):
self.structure.group_atoms()
if self.folded_system!=None:
self.folded_system.group_atoms()
#end if
#end def group_atoms
def copy(self):
cp = DevBase.copy(self)
if self.folded_system!=None and self.structure.folded_structure!=None:
del cp.folded_system.structure
cp.folded_system.structure = cp.structure.folded_structure
#end if
return cp
#end def copy
def load(self,filepath):
DevBase.load(self,filepath)
if self.folded_system!=None and self.structure.folded_structure!=None:
del self.folded_system.structure
self.folded_system.structure = self.structure.folded_structure
#end if
#end def load
def tile(self,*td,**kwargs):
extensive = True
if 'extensive' in kwargs:
extensive = kwargs['extensive']
#end if
supercell = self.structure.tile(*td)
if extensive:
ncells = int(round(supercell.volume()/self.structure.volume()))
net_charge = ncells*self.net_charge
net_spin = ncells*self.net_spin
else:
net_charge = self.net_charge
net_spin = self.net_spin
#end if
supersystem = PhysicalSystem(
structure = supercell,
net_charge = net_charge,
net_spin = net_spin,
**self.valency
)
return supersystem
#end def tile
def remove_folded_system(self):
print 'removing folded system',self.folded_system.__class__.__name__
self.folded_system = None
self.structure.remove_folded_structure()
#end def remove_folded_system
def folded_representation(self,arg0,arg1=None):
self.error('folded_representation needs a developers attention to make it equivalent with tile')