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.
|
__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
|
|
|
|
|
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__
|