httk.io.cif.mcif_parser

Functions

extract_parent_q_basis(cifblock)	Return the parent propagation basis as a list of (kx, ky, kz) tuples,
extract_fourier_coeffs(cifblock[, max_q_guess])	Return (coeff_rows, m) where coeff_rows is a list of coefficient tuples
extract_fourier(cifblock)	Return the (basis, coeffs) descriptor, or None if there is insufficient data.
xyzt_symops_to_matrix(symops_xyz[, use_fractions, ...])
parse_alg_op(op[, use_fractions, time_reversal_convention])	Parse an msCIF _space_group_symop_magn_ssg_operation.algebraic string.
alg_symops_to_matrix(symops_alg[, use_fractions, ...])
crystal_to_cartesian(moments_cryst, basis)	moments_cryst : list of N vectors [mx, my, mz] in crystal coordinates
is_rational_component(x[, max_den, tol])
cifblock_to_mag_asu(cifblock, *[, error_on_nonmag])
mag_asus_from_mcif_file(fs, *[, error_on_nonmag])
single_mag_asu_from_mcif_file(fs, *[, error_on_nonmag])

Module Contents

httk.io.cif.mcif_parser.extract_parent_q_basis(cifblock)

Return the parent propagation basis as a list of (kx, ky, kz) tuples, or None if it is not present.

httk.io.cif.mcif_parser.extract_fourier_coeffs(cifblock, max_q_guess=12)

Return (coeff_rows, m) where coeff_rows is a list of coefficient tuples (c1, c2, ..., cm) and m is the number of q-vectors detected (>= 0).

All present q{i}_coeff columns are found, zipped row-wise with missing entries filled by zeros, and duplicate coefficient tuples are removed.

httk.io.cif.mcif_parser.extract_fourier(cifblock)

Return the (basis, coeffs) descriptor, or None if there is insufficient data.

basis comes from parent_propagation_vector.kxkykz and coeffs are the unique coefficient tuples from atom_site_Fourier_wave_vector.q*_coeff.

httk.io.cif.mcif_parser.xyzt_symops_to_matrix(symops_xyz, use_fractions=False, time_reversal_convention='mcif')

httk.io.cif.mcif_parser.parse_alg_op(op, use_fractions=False, time_reversal_convention='mcif')

Parse an msCIF _space_group_symop_magn_ssg_operation.algebraic string.

Examples of op:

‘x1,x2,x3,x4,x5,x6,+1’ ‘x1,x2,x3,x4+1/2,-1’ ‘x1+1/2,x2+1/2,-x3,-x4,-1’ ‘x1-x2,x1,x3+1/3,x4-1/6,x5,+1’

Returns (R, t, time):

R: 3x3 list of rows with entries in {-1,0,1} t: length-3 list of floats (or Fractions if use_fractions=True) time: +1 / -1 (or mapped for spglib)

httk.io.cif.mcif_parser.alg_symops_to_matrix(symops_alg, use_fractions=False, time_reversal_convention='mcif')

httk.io.cif.mcif_parser.crystal_to_cartesian(moments_cryst, basis)

moments_cryst : list of N vectors [mx, my, mz] in crystal coordinates basis : 3x3 list with rows a, b, c in Cartesian returns : list of N vectors in Cartesian coordinates

httk.io.cif.mcif_parser.is_rational_component(x, max_den=12, tol=1e-06)

httk.io.cif.mcif_parser.cifblock_to_mag_asu(cifblock, *, error_on_nonmag=False)

httk.io.cif.mcif_parser.mag_asus_from_mcif_file(fs, *, error_on_nonmag=False)

httk.io.cif.mcif_parser.single_mag_asu_from_mcif_file(fs, *, error_on_nonmag=False)