/usr/share/pyshared/ase/lattice/tetragonal.py is in python-ase 3.6.0.2515-1.1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 | """Function-like objects creating tetragonal lattices.
The following lattice creators are defined:
SimleTetragonal
CenteredTetragonal
"""
from ase.lattice.orthorhombic import SimpleOrthorhombicFactory,\
BodyCenteredOrthorhombicFactory
import numpy as np
from ase.data import reference_states as _refstate
class _Tetragonalize:
"A mixin class for implementing tetragonal crystals as orthorhombic ones."
# The name of the crystal structure in ChemicalElements
xtal_name = "tetragonal"
def make_crystal_basis(self):
lattice = self.latticeconstant
if type(lattice) == type({}):
lattice['b/a'] = 1.0
else:
if len(lattice) == 2:
lattice = (lattice[0], lattice[0], lattice[1])
else:
raise ValueError, "Improper lattice constants for tetragonal crystal."
self.latticeconstant = lattice
self.orthobase.make_crystal_basis(self)
class SimpleTetragonalFactory(_Tetragonalize, SimpleOrthorhombicFactory):
"A factory for creating simple tetragonal lattices."
orthobase = SimpleOrthorhombicFactory
SimpleTetragonal = SimpleTetragonalFactory()
class CenteredTetragonalFactory(_Tetragonalize,
BodyCenteredOrthorhombicFactory):
"A factory for creating centered tetragonal lattices."
orthobase = BodyCenteredOrthorhombicFactory
CenteredTetragonal = CenteredTetragonalFactory()
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