Package mmLib :: Module UnitCell :: Class UnitCell
[hide private]
[frames] | no frames]

Class UnitCell

source code

object --+
         |
        UnitCell

Class for storing and performing calculations on unit cell parameters. The constructor expects alpha, beta, and gamma to be in degrees, but converts them to radians. Set angle_units = "rad" if the alpha, beta, and gamma are already in radians.

Instance Methods [hide private]
 
__init__(self, a=1.0, b=1.0, c=1.0, alpha=90.0, beta=90.0, gamma=90.0, space_group='P1', angle_units='deg')
x.__init__(...) initializes x; see x.__class__.__doc__ for signature
source code
 
__str__(self)
str(x)
source code
 
calc_alpha_deg(self)
Returns the alpha angle in degrees.
source code
 
calc_beta_deg(self)
Returns the beta angle in degrees.
source code
 
calc_gamma_deg(self)
Returns the gamma angle in degrees.
source code
 
calc_v(self)
Calculates the volume of the rhombohedral created by the unit vectors a1/|a1|, a2/|a2|, a3/|a3|.
source code
 
calc_volume(self)
Calculates the volume of the unit cell.
source code
 
calc_reciprocal_unit_cell(self)
Corresponding reciprocal unit cell.
source code
 
calc_orthogonalization_matrix(self)
Cartesian to fractional coordinates.
source code
 
calc_fractionalization_matrix(self)
Fractional to Cartesian coordinates.
source code
 
calc_orth_to_frac(self, v)
Calculates and returns the fractional coordinate vector of orthogonal vector v.
source code
 
calc_frac_to_orth(self, v)
Calculates and returns the orthogonal coordinate vector of fractional vector v.
source code
 
calc_orth_symop(self, symop)
Calculates the orthogonal space symmetry operation (return SymOp) given a fractional space symmetry operation (argument SymOp).
source code
 
calc_orth_symop2(self, symop)
Calculates the orthogonal space symmetry operation (return SymOp) given a fractional space symmetry operation (argument SymOp).
source code
 
calc_cell(self, xyz)
Returns the cell integer 3-Tuple where the xyz fractional coordinates are located.
source code
 
cell_search_iter(self)
Yields 3-tuple integer translations over a 3x3x3 cube used by other methods for searching nearby unit cells.
source code
 
iter_struct_orth_symops(self, struct)
Iterate over the orthogonal-space symmetry operations which will place a symmetry related structure near the argument struct.
source code

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, a=1.0, b=1.0, c=1.0, alpha=90.0, beta=90.0, gamma=90.0, space_group='P1', angle_units='deg')
(Constructor)

source code 

x.__init__(...) initializes x; see x.__class__.__doc__ for signature

Overrides: object.__init__
(inherited documentation)

__str__(self)
(Informal representation operator)

source code 

str(x)

Overrides: object.__str__
(inherited documentation)