httk.io.cif.cif_parser

Classes

CifMeta

Metadata returned by parse_cif_float() when meta=True.

Functions

parse_cif_float(…)	Parse a CIF numeric field.
parse_cif_int(→ int)	Convert a CIF numeric token (e.g., '123(4)', '3E2', '1.0E3') to an int using the central value.
parse_linear_expr(expr[, use_fractions])	expr: e.g. 'x-y', '-z+1/2', 'x', 'y', 'z-1', 'x-2y', '3x+1/2'
parse_xyz_op(op[, use_fractions])	op: e.g. 'x-y,x,-z+1/2'
xyz_symops_to_matrix(symops_xyz[, use_fractions])
parse_asu_cell(cifblock)
parse_structural_modulation(cifblock)	Extract structural superspace modulation information from a standard CIF.
cifblock_to_asu(cifblock, *[, return_single])
asus_from_cif_file(fs)
single_asu_from_cif_file(fs)

Module Contents

class httk.io.cif.cif_parser.CifMeta

Bases: TypedDict

Metadata returned by parse_cif_float() when meta=True.

esd: float | None

resolution: float

httk.io.cif.cif_parser.parse_cif_float(token: str, *, meta: Literal[False] = ..., pragmatic: bool = ...) → float | None

httk.io.cif.cif_parser.parse_cif_float(token: str, *, meta: Literal[True], pragmatic: bool = ...) → tuple[float | None, CifMeta]

Parse a CIF numeric field.

If meta=False:

return float_value or None.

If meta=True:

return (float_value_or_None, {‘esd’: esd_or_None, ‘resolution’: float_resolution}).

httk.io.cif.cif_parser.parse_cif_int(token: str, *, strict: bool = True, allow_round: bool = False) → int

Convert a CIF numeric token (e.g., ‘123(4)’, ‘3E2’, ‘1.0E3’) to an int using the central value. - strict=True: require the value to be exactly integral; otherwise raise ValueError. - allow_round=True (only if strict=False): round half-even to the nearest int.

httk.io.cif.cif_parser.parse_linear_expr(expr, use_fractions=False)

expr: e.g. ‘x-y’, ‘-z+1/2’, ‘x’, ‘y’, ‘z-1’, ‘x-2y’, ‘3x+1/2’ Returns (row, const) where row is [ax, ay, az] (integers or Fractions), and const is a float or Fraction depending on use_fractions.

httk.io.cif.cif_parser.parse_xyz_op(op, use_fractions=False)

op: e.g. ‘x-y,x,-z+1/2’ Returns (R, t) where R is 3x3 (list of rows), t is length-3 float list

httk.io.cif.cif_parser.xyz_symops_to_matrix(symops_xyz, use_fractions=False)

httk.io.cif.cif_parser.parse_asu_cell(cifblock)

httk.io.cif.cif_parser.parse_structural_modulation(cifblock)

Extract structural superspace modulation information from a standard CIF.

Returns a tuple (structural_q, mod_dim, has_struct_mod, struct_mod_atoms) where structural_q is a list of q-vectors or None, mod_dim is the modulation dimension (0 if absent), has_struct_mod is a bool, and struct_mod_atoms is a sorted list of atom-site labels.

httk.io.cif.cif_parser.cifblock_to_asu(cifblock, *, return_single=False)

httk.io.cif.cif_parser.asus_from_cif_file(fs)

httk.io.cif.cif_parser.single_asu_from_cif_file(fs)