本文整理匯總了Python中structure.Structure.fold方法的典型用法代碼示例。如果您正苦於以下問題：Python Structure.fold方法的具體用法？Python Structure.fold怎麽用？Python Structure.fold使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類structure.Structure的用法示例。
在下文中一共展示了Structure.fold方法的2個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: PhysicalSystem
# 需要導入模塊: from structure import Structure [as 別名]
# 或者: from structure.Structure import fold [as 別名]
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)
#.........這裏部分代碼省略.........
示例2: PhysicalSystem
# 需要導入模塊: from structure import Structure [as 別名]
# 或者: from structure.Structure import fold [as 別名]
class PhysicalSystem(Matter):
def __init__(self,structure=None,net_charge=0,net_spin=0,particles=None,**valency):
self.structure = structure
self.particles = particles
if structure==None:
self.structure = Structure()
#end if
if particles==None:
self.particles = Particles()
#end if
self.folded_system = None
if self.structure.folded_structure!=None:
self.folded_system = PhysicalSystem(
structure = structure.folded_structure,
net_charge = net_charge,
net_spin = net_spin,
particles = particles,
**valency
)
#end if
#add ions
pc = dict()
elem = list(self.structure.elem)
for ion in set(elem):
pc[ion] = elem.count(ion)
#end for
self.add_particles(**pc)
#pseudize
if len(valency)>0:
self.pseudize(**valency)
#end if
#add electrons
self.generate_electrons(net_charge,net_spin)
self.check_folded_system()
#end def __init__
def update(self):
self.net_charge = 0
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):
plist = []
for name,count in particle_counts.iteritems():
particle = self.particle_collection[name].copy()
particle.set_count(count)
plist.append(particle)
#end for
self.particles.add_particles(plist)
self.update()
#end def add_particles
def generate_electrons(self,net_charge=0,net_spin=0):
nelectrons = -net_charge + self.net_charge
if net_spin=='low':
net_spin = nelectrons%2
#end if
nup = float(nelectrons + net_spin - self.net_spin)/2
ndown = float(nelectrons - net_spin + self.net_spin)/2
if abs(nup-int(nup))>1e-3:
self.error('requested spin state {0} incompatible with {1} electrons'.format(net_spin,nelectrons))
#end if
nup = int(nup)
ndown = int(ndown)
self.add_particles(up_electron=nup,down_electron=ndown)
#end def generate_electrons
def pseudize(self,**valency):
errors = False
for ion,valence_charge in valency.iteritems():
if ion in self.particles:
ionp = self.particles[ion]
if isinstance(ionp,Ion):
self.particles[ion] = ionp.pseudize(valence_charge)
else:
self.error(ion+' cannot be pseudized',exit=False)
#end if
else:
self.error(ion+' is not in the physical system',exit=False)
errors = True
#end if
#end for
if errors:
#.........這裏部分代碼省略.........