/usr/share/pyshared/ase/lattice/monoclinic.py is in python-ase 3.6.0.2515-1.
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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 45 46 47 | """Function-like object creating monoclinic lattices.
The following lattice creator is defined:
SimpleMonoclinic
BaseCenteredMonoclinic
"""
from ase.lattice.triclinic import TriclinicFactory
import numpy as np
from ase.data import reference_states as _refstate
class SimpleMonoclinicFactory(TriclinicFactory):
"A factory for creating simple monoclinic lattices."
# The name of the crystal structure in ChemicalElements
xtal_name = "monoclinic"
def make_crystal_basis(self):
"Make the basis matrix for the crystal unit cell and the system unit cell."
# First convert the basis specification to a triclinic one
if type(self.latticeconstant) == type({}):
self.latticeconstant['beta'] = 90
self.latticeconstant['gamma'] = 90
else:
if len(self.latticeconstant) == 4:
self.latticeconstant = self.latticeconstant + (90,90)
else:
raise ValueError, "Improper lattice constants for monoclinic crystal."
TriclinicFactory.make_crystal_basis(self)
SimpleMonoclinic = SimpleMonoclinicFactory()
class BaseCenteredMonoclinicFactory(SimpleMonoclinicFactory):
# The natural basis vectors of the crystal structure
int_basis = np.array([[1, -1, 0],
[1, 1, 0],
[0, 0, 2]])
basis_factor = 0.5
# Converts the natural basis back to the crystallographic basis
inverse_basis = np.array([[1, 1, 0],
[-1, 1, 0],
[0, 0, 1]])
inverse_basis_factor = 1.0
BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory()
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