paramagpy.fit.gridsearch_fit_atom_from_pcs

paramagpy.fit.gridsearch_fit_atom_from_pcs(metals, dataArrays, mapSize=10.0, mapDensity=1.0)

Calculate likely regions for an atom on a grid using an experimental PCS value and multiple delta-chi-tensors. The calculation returns a grid of PCS RMSD values for each atom The smallest values on the grid indicated the likely positions This function returns a dictionary with key/value pairs associating the atoms/grids.

Parameters

• metals (list of Metal objects) – a list of metals used for calculating the theoretical PCS values used during the RMSD calculation a list must always be provided, but may also contain only one element.

• dataArrays (list of PCS dataArray) – each PCS dataArray must correspond to an associated metal. each PCS dataArray has structure determined by paramagpy.protein.CustomStructure.parse().

• mapSize (float, optional) – the edge length of the grid in angstrom defaults to 10 Angstrom

• mapDensity (float, optional) – the density of points in the grid defaults to 1 point per Angstrom

Returns

positions – a dictionary of density maps. Each key is an atom as defined in <dataArrays> and corresponds to a value which is the density map. a density map defines the RMSD calculation on a grid

Return type

dict of paramagpy.fit.DensityMap