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

Type UnitCell

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.
Method Summary
  __init__(self, a, b, c, alpha, beta, gamma, space_group, angle_units)
  __str__(self)
  calc_alpha_deg(self)
Returns the alpha angle in degrees.
  calc_beta_deg(self)
Returns the beta angle in degrees.
  calc_cell(self, xyz)
Returns the cell integer 3-Tuple where the xyz fractional coordinates are located.
  calc_frac_to_orth(self, v)
Calculates and returns the orthogonal coordinate vector of fractional vector v.
  calc_fractionalization_matrix(self)
Fractional to cartesian coordinates.
  calc_gamma_deg(self)
Returns the gamma angle in degrees.
  calc_orth_symop(self, symop)
Calculates the orthogonal space symmetry operation (return SymOp) given a fractional space symmetry operation (argument SymOp).
  calc_orth_symop2(self, symop)
Calculates the orthogonal space symmetry operation (return SymOp) given a fractional space symmetry operation (argument SymOp).
  calc_orth_to_frac(self, v)
Calculates and returns the fractional coordinate vector of orthogonal vector v.
  calc_orthogonalization_matrix(self)
Cartesian to fractional coordinates.
  calc_reciprocal_unit_cell(self)
Corresponding reciprocal unit cell.
  calc_v(self)
Calculates the volume of the rhombohedrial created by the unit vectors a1/|a1|, a2/|a2|, a3/|a3|.
  calc_volume(self)
Calculates the volume of the unit cell.
  cell_search_iter(self)
Yields 3-tuple integer translations over a 3x3x3 cube used by other methods for searching nearby unit cells.
  iter_struct_orth_symops(self, struct)
Iterate over the orthogonal-space symmetry operations which will place a symmetry related structure near the argument struct.
    Inherited from object
  __delattr__(...)
x.__delattr__('name') <==> del x.name
  __getattribute__(...)
x.__getattribute__('name') <==> x.name
  __hash__(x)
x.__hash__() <==> hash(x)
  __new__(T, S, ...)
T.__new__(S, ...) -> a new object with type S, a subtype of T
  __reduce__(...)
helper for pickle
  __reduce_ex__(...)
helper for pickle
  __repr__(x)
x.__repr__() <==> repr(x)
  __setattr__(...)
x.__setattr__('name', value) <==> x.name = value

Method Details

calc_alpha_deg(self)

Returns the alpha angle in degrees.

calc_beta_deg(self)

Returns the beta angle in degrees.

calc_cell(self, xyz)

Returns the cell integer 3-Tuple where the xyz fractional coordinates are located.

calc_frac_to_orth(self, v)

Calculates and returns the orthogonal coordinate vector of fractional vector v.

calc_fractionalization_matrix(self)

Fractional to cartesian coordinates.

calc_gamma_deg(self)

Returns the gamma angle in degrees.

calc_orth_symop(self, symop)

Calculates the orthogonal space symmetry operation (return SymOp) given a fractional space symmetry operation (argument SymOp).

calc_orth_symop2(self, symop)

Calculates the orthogonal space symmetry operation (return SymOp) given a fractional space symmetry operation (argument SymOp).

calc_orth_to_frac(self, v)

Calculates and returns the fractional coordinate vector of orthogonal vector v.

calc_orthogonalization_matrix(self)

Cartesian to fractional coordinates.

calc_reciprocal_unit_cell(self)

Corresponding reciprocal unit cell.

calc_v(self)

Calculates the volume of the rhombohedrial created by the unit vectors a1/|a1|, a2/|a2|, a3/|a3|.

calc_volume(self)

Calculates the volume of the unit cell.

cell_search_iter(self)

Yields 3-tuple integer translations over a 3x3x3 cube used by other methods for searching nearby unit cells.

iter_struct_orth_symops(self, struct)

Iterate over the orthogonal-space symmetry operations which will place a symmetry related structure near the argument struct.

Generated by Epydoc 2.1 on Sun Apr 23 22:08:40 2006 http://epydoc.sf.net