_rx_constant_formula
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Symmetry utility functions such as expansion of asymmetric unit, and generation of positional constraints.
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_Position2Tuple Create callable object that converts fractional coordinates to a tuple of integers with given precision. |
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GeneratorSite Storage of data related to a generator positions. |
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ExpandAsymmetricUnit Expand asymmetric unit and anisotropic thermal displacement... |
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SymmetryConstraints Generate symmetry constraints for specified positions Data members: spacegroup -- instance of SpaceGroup positions -- all positions to be constrained Uijs -- thermal factors for all positions (defaults to zeros) sgoffset -- optional offset of space group origin [0, 0, 0] eps -- cutoff for equivalent positions Calculated data members: corepos -- list of of positions in the asymmetric unit coremap -- dictionary mapping indices of asymmetric core positions to indices of all symmetry related positions poseqns -- list of coordinate formula dictionaries per each site. |
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__id__ = |
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epsilon = 1e-05
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stdUsymbols = |
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_rx_constant_formula = re.compile(r'
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Check if space group allows passed lattice parameters. spacegroup -- instance of SpaceGroup a, b, c, alpha, beta, gamma -- lattice parameters Return bool. |
Check if formula string is constant. True when argument is a floating point number or a fraction of float with integer. s -- formula string Return bool. |
Smallest difference between two coordinates in periodic lattice. xyz0, xyz1 -- fractional coordinates Return dxyz, a numpy.array dxyz with 0 <= dxyz <= 0.5. |
Index of the nearest site to a specified position. sites -- list of coordinates or a 2-dimensional numpy.array xyz -- single position Return integer. |
Equality of two coordinates with optional tolerance. xyz0, xyz1 -- fractional coordinates eps -- tolerance for equality of coordinates Return bool. |
Obtain unique equivalent positions and corresponding operations. spacegroup -- instance of SpaceGroup xyz -- position to be expanded sgoffset -- offset of space group origin [0, 0, 0] eps -- cutoff for equal positions Return a tuple with (list of unique equivalent positions, nested list of SpaceGroups.SymOp instances, site multiplicity). |
Find a list of symmetry operations which contains identity. symops -- nested list of SymOp instances Return the list-item in symops which contains identity. Raise ValueError when identity was not found. |
Remove constant items from formula dictionary.
eqdict -- formula dictionary which maps standard variable symbols
("x", "U11") to string formulas ("0", "-x3", "z7 +0.5")
Return pruned formula dictionary.
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__id__
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_rx_constant_formula
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