mrparse.mr_hkl module¶

Created on 18 Oct 2018

@author: jmht

class GetLabels(mtz_file)[source]¶

Bases: object

Class to get the column labels for input mtz file .. attribute:: f

f column label

type

str

sigf¶

fp column label

Type: str

i¶

i column label

Type: str

sigi¶

sigi column label

Type: str

fplus¶

f(+) column label

Type: str

sigfplus¶

sigf(+) column label

Type: str

fminus¶

f(-) column label

Type: str

sigfminus¶

sigf(-) column label

Type: str

iplus¶

i(+) column label

Type: str

sigiplus¶

sigi{+} column label

Type: str

iminus¶

i(-) column label

Type: str

sigiminus¶

sigi(-) column label

Type: str

dano¶

dano column label

Type: str

sigdano¶

sigdano column label

Type: str

free¶

free column label

Type: str

check_anomalous(miller_array)[source]¶

static check_for_dano_labels(miller_array)[source]¶

static check_for_plus_minus_labels(miller_array)[source]¶

run(mtz_file)[source]¶

class HklInfo(hklin, seq_info=None)[source]¶

Bases: object

as_dict()[source]¶

as_html()[source]¶

calculate_matthews_probabilties()[source]¶

check_pathologies()[source]¶: DOC TODO

crystal_data(mtz_file)[source]¶

Set crystallographic parameters from mtz file :param mtz_file: The path to the mtz file :type mtz_file: str

Returns

space_group (str) – The space group
resolution (str) – The resolution
cell_parameters (tuple) – The cell parameters