diff --git a/larch/xrd/struct2xas.py b/larch/xrd/struct2xas.py index ac62e33d7..5dd72488a 100644 --- a/larch/xrd/struct2xas.py +++ b/larch/xrd/struct2xas.py @@ -296,9 +296,9 @@ def _get_idx_struct(sym_site): # Get multiples sites for absorber atom for idx, sites in enumerate(sym_struct.equivalent_sites): - sites = sorted( - sites, key=lambda s: tuple(abs(x) for x in s.frac_coords) - ) + #sites = sorted( + # sites, key=lambda s: tuple(abs(x) for x in s.frac_coords) + #) site = sites[0] abs_row = [idx, site.species_string] abs_row.append([j for j in np.round(site.frac_coords, 4)]) @@ -341,32 +341,7 @@ def _get_idx_struct(sym_site): return abs_sites def get_abs_sites_info(self): - """Get abs sites info and return pandas.DataFrame. - - return pandas.DataFrame: - - > idx_abs: The absorber index is the index that identifies the absorber site. - To change the absorber site being analyzed, the absorber index must - be set using the method set_abs_site(). - - > specie: The specie for absorber sites. - - > frac_coords.: Fractionnal coodinatite position for absorber sites. - If the structure was created using xyz file, the frac. coords. are - arbitrary and the lattice param are is a=b=c=1 - - - > wyckoff_site: Wyckoff site for absorber sites. For structures created from xyz - files, Wyckoff sites are always equal to 1a. (No symmetry) - - > cart_coords: Cartesian coordinate position for absorber sites. - - > occupancy: Occupancy for absorber sites. For structures created from xyz files, - occupancy are always equal to 1. - - > idx_struct: Original index for absorber atoms in pymatgen structure. (Not necessary - for public methods) - """ + """pretty print for self.get_abs_sites()""" header = ["idx_abs", "specie", "frac_coords", "wyckoff_site", "cart_coords", "occupancy", "idx_in_struct"] abs_sites = self.get_abs_sites() if HAS_PANDAS: @@ -765,9 +740,9 @@ def make_input_fdmnes( unique_sites = [] for sites in analyzer.get_symmetrized_structure().equivalent_sites: - sites = sorted( - sites, key=lambda s: tuple(abs(x) for x in s.frac_coords) - ) + #sites = sorted( + # sites, key=lambda s: tuple(abs(x) for x in s.frac_coords) + #) unique_sites.append((sites[0], len(sites))) sites = str() if self.full_occupancy: