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