Package diffpy :: Package Structure :: Module SymmetryUtilities :: Class ExpandAsymmetricUnit
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Class ExpandAsymmetricUnit

source code

Expand asymmetric unit and anisotropic thermal displacement

Data members:
    spacegroup  -- instance of SpaceGroup
    corepos     -- list of positions in asymmetric unit,
                   it may contain duplicates
    coreUijs    -- thermal factors for corepos (defaults to zeros)
    sgoffset    -- optional offset of space group origin [0, 0, 0]
    eps         -- cutoff for equivalent positions
Calculated data members:
    multiplicity -- multiplicity of each site in corepos
    Uisotropy   -- bool flags for isotropic sites in corepos
    expandedpos -- list of equivalent positions per each site in corepos
    expandedUijs -- list of thermal factors per each site in corepos



Instance Methods [hide private]
 
__init__(self, spacegroup, corepos, coreUijs=None, sgoffset=[0, 0, 0], eps=1e-05)
Initialize and calculate instance of ExpandAsymmetricUnit...
source code
Method Details [hide private]

__init__(self, spacegroup, corepos, coreUijs=None, sgoffset=[0, 0, 0], eps=1e-05)
(Constructor)

source code 
Initialize and calculate instance of ExpandAsymmetricUnit

spacegroup   -- instance of SpaceGroup
corepos      -- list of positions in asymmetric unit,
                it may contain duplicates
coreUijs     -- thermal factors for corepos (defaults to zeros)
sgoffset     -- offset of space group origin [0, 0, 0]
eps          -- cutoff for duplicate positions