def setup_parameters(self, centering_type='standard',
                         include_central_site_in_centroid=False,
                         bva_distance_scale_factor=None,
                         structure_refinement=STRUCTURE_REFINEMENT_REFINED,
                         spg_analyzer_options=None):
        """
        Setup of the parameters for the coordination geometry finder. A reference point for the geometries has to be
        chosen. This can be the centroid of the structure (including or excluding the atom for which the coordination
        geometry is looked for) or the atom itself. In the 'standard' centering_type, the reference point is the central
        atom for coordination numbers 1, 2, 3 and 4 and the centroid for coordination numbers > 4.
        :param centering_type: Type of the reference point (centering) 'standard', 'centroid' or 'central_site'
        :param include_central_site_in_centroid: In case centering_type is 'centroid', the central site is included if
                                                 this value is set to True.
        :param bva_distance_scale_factor: Scaling factor for the bond valence analyzer (this might be different whether
                                          the structure is an experimental one, an LDA or a GGA relaxed one, or any
                                          other relaxation scheme (where under- or over-estimation of bond lengths
                                          is known).
        :param structure_refinement: Refinement of the structure. Can be "none", "refined" or "symmetrized".
        :param spg_analyzer_options: Options for the SpaceGroupAnalyzer (dictionary specifying "symprec"
                                     and "angle_tolerance". See pymatgen's SpaceGroupAnalyzer for more information.
        """
        self.centering_type = centering_type
        self.include_central_site_in_centroid = include_central_site_in_centroid
        if bva_distance_scale_factor is not None:
            self.bva_distance_scale_factor = bva_distance_scale_factor
        else:
            self.bva_distance_scale_factor = self.DEFAULT_BVA_DISTANCE_SCALE_FACTOR
        self.structure_refinement = structure_refinement
        if spg_analyzer_options is None:
            self.spg_analyzer_options = self.DEFAULT_SPG_ANALYZER_OPTIONS
        else:
            self.spg_analyzer_options = spg_analyzer_options
def setup_parameters ( self , centering_type = 'standard' , include_central_site_in_centroid = False , bva_distance_scale_factor = None , structure_refinement = STRUCTURE_REFINEMENT_REFINED , spg_analyzer_options = None ) : self . centering_type = centering_type self . include_central_site_in_centroid = include_central_site_in_centroid if bva_distance_scale_factor is not None : self . bva_distance_scale_factor = bva_distance_scale_factor else : self . bva_distance_scale_factor = self . DEFAULT_BVA_DISTANCE_SCALE_FACTOR self . structure_refinement = structure_refinement if spg_analyzer_options is None : self . spg_analyzer_options = self . DEFAULT_SPG_ANALYZER_OPTIONS else : self . spg_analyzer_options = spg_analyzer_options
Setup of the parameters for the coordination geometry finder. A reference point for the geometries has to be
        chosen. This can be the centroid of the structure (including or excluding the atom for which the coordination
        geometry is looked for) or the atom itself. In the 'standard' centering_type, the reference point is the central
        atom for coordination numbers 1, 2, 3 and 4 and the centroid for coordination numbers > 4.
        :param centering_type: Type of the reference point (centering) 'standard', 'centroid' or 'central_site'
        :param include_central_site_in_centroid: In case centering_type is 'centroid', the central site is included if
                                                 this value is set to True.
        :param bva_distance_scale_factor: Scaling factor for the bond valence analyzer (this might be different whether
                                          the structure is an experimental one, an LDA or a GGA relaxed one, or any
                                          other relaxation scheme (where under- or over-estimation of bond lengths
                                          is known).
        :param structure_refinement: Refinement of the structure. Can be "none", "refined" or "symmetrized".
        :param spg_analyzer_options: Options for the SpaceGroupAnalyzer (dictionary specifying "symprec"
                                     and "angle_tolerance". See pymatgen's SpaceGroupAnalyzer for more information.