paramagpy.dataparse.read_rdc

paramagpy.dataparse.read_rdc(fileName)

Read residual dipolar coupling values from file. The returned object is a dicationary. They keys are frozensets of tuples of the form: frozenset({(sequence1, atomName1), (sequence2, atomName2)}) The frozenset only allows unordered unique atom identification pairs The values are tuples of (value, error)

Parameters

fileName (str) – the path to the file

Returns

values – a dictionary containing the parsed data

Return type

paramagpy.dataparse.DataContainer

Examples

>>> values = paramagpy.dataparse.read_rdc("ubiquitin_a28c_c1_Tb_HN.rdc")
>>> for v in values.items():
...     print(v)
...
(frozenset({(2, 'N'), (2, 'H')}), (-2.35, 0.32))
(frozenset({(3, 'N'), (3, 'H')}), (-4.05, 0.38))
(frozenset({(4, 'H'), (4, 'N')}), (-3.58, 0.42))
...
(frozenset({(73, 'N'), (73, 'H')}), (-0.47, 0.75))
(frozenset({(76, 'H'), (76, 'N')}), (0.14, 0.3))