paramagpy.protein.CustomStructure.parse

CustomStructure.parse(dataValues, models=None)

Associate experimental data with atoms of the PDB file This method takes a DataContainer instance from the dataparse module

Parameters

dataValues (DataContainer instance) – a dictionary containing the experimental values

Returns

dataArray – the returned array has a row for each relevant atom in the PDB file. The columns contain model, experimental/calculated data, errors and indexes.

Return type

numpy structured array