paramagpy.fit.extract_atom_data

paramagpy.fit.extract_atom_data(data, csa=False, separateModels=True)[source]

Extract values required for PCS/PRE calculations

Parameters

  • data (numpy.ndarray) – a numpy structured array containing atomic information and experimental data values This is returned from. paramagpy.protein.CustomStructure.parse()

  • csa (bool, optional) – when True, calculates the CSA tensor for each atom this may be required for RACS and CSAxDSA calculations

  • separateModels (bool, optional) – when True, separates data into separate lists by their model number. When False, returns only one list

Returns

arr – this has fields specified by structdtype this array is core to all fitting algorithms

Return type

numpy.ndarra