本文整理汇总了Python中structure.Structure.volume方法的典型用法代码示例。如果您正苦于以下问题：Python Structure.volume方法的具体用法？Python Structure.volume怎么用？Python Structure.volume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.volume方法的2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: PhysicalSystem
# 需要导入模块: from structure import Structure [as 别名]
# 或者: from structure.Structure import volume [as 别名]
class PhysicalSystem(Matter):
def __init__(self,structure=None,net_charge=0,net_spin=0,particles=None,**valency):
self.pseudized = False
if structure is None:
self.structure = Structure()
else:
self.structure = structure
#end if
if particles is None:
self.particles = Particles()
else:
self.particles = particles.copy()
#end if
self.folded_system = None
if self.structure.folded_structure!=None:
vratio = structure.volume()/structure.folded_structure.volume()
ncells = int(round(vratio))
if abs(vratio-ncells)>1e-4:
self.error('volume of system does not divide evenly into folded system')
#end if
if net_charge%ncells!=0:
self.error('net charge of system does not divide evenly into folded system')
#end if
if net_spin%ncells!=0:
self.error('net_spin of system does not divide evenly into folded system')
#end if
self.folded_system = PhysicalSystem(
structure = structure.folded_structure,
net_charge = net_charge/ncells,
net_spin = net_spin/ncells,
particles = particles,
**valency
)
#end if
self.valency_in = obj(**valency)
self.net_charge_in = net_charge
self.net_spin_in = net_spin
self.update_particles(clear=False)
self.check_folded_system()
#end def __init__
def update_particles(self,clear=True):
#add ions
pc = dict()
elem = list(self.structure.elem)
for ion in set(elem):
pc[ion] = elem.count(ion)
#end for
missing = set(pc.keys())-set(self.particles.keys())
if len(missing)>0 or len(elem)==0:
if clear:
self.particles.clear()
#end if
self.add_particles(**pc)
#pseudize
if len(self.valency_in)>0:
self.pseudize(**self.valency_in)
#end if
#add electrons
self.generate_electrons(self.net_charge_in,self.net_spin_in)
#end if
#end def update_particles
def update(self):
self.net_charge = self.structure.background_charge
self.net_spin = 0
for p in self.particles:
self.net_charge += p.count*p.charge
self.net_spin += p.count*p.spin
#end for
self.net_charge = int(round(float(self.net_charge)))
self.net_spin = int(round(float(self.net_spin)))
#end def update
def add_particles(self,**particle_counts):
pc = self.particle_collection # all known particles
plist = []
for name,count in particle_counts.iteritems():
particle = pc.get_particle(name)
if particle is None:
self.error('particle {0} is unknown'.format(name))
else:
particle = particle.copy()
#end if
particle.set_count(count)
plist.append(particle)
#end for
self.particles.add_particles(plist)
#.........这里部分代码省略.........
示例2: PhysicalSystem
# 需要导入模块: from structure import Structure [as 别名]
# 或者: from structure.Structure import volume [as 别名]
#.........这里部分代码省略.........
#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')
if isinstance(arg0,PhysicalSystem):
folded_system = arg0
elif isinstance(arg0,str):
shape = arg0
tiling = arg1
if tiling is None:
tiling = (1,1,1)
#end if
if not 'generation_info' in self:
self.error('system was not formed with generate_physical_system, cannot form folded representation')
#end if
structure,element,scale,units,net_charge,net_spin,particles,valency = \
self.generation_info.tuple('structure','element','scale','units', \
'net_charge','net_spin','particles','valency')
folded_system = generate_physical_system(
structure = structure,
shape = shape,
element = element,
tiling = tiling,
scale = scale,
units = units,
net_charge = net_charge,
net_spin = net_spin,
particles = particles,
**valency
)
else:
self.error('unrecognized inputs in folded_representation')
#end if
tilematrix,kmap = self.structure.fold(folded_system.structure,'tilematrix','kmap')
self.set(
folded_system = folded_system,
tilematrix = tilematrix,
kmap = kmap
)
return folded_system