def partial_rdf(self, spec_i, spec_j, max_r, number_of_bins):
this_rdf = rdf.Rdf(max_r, number_of_bins)
atoms_i = list(self.atoms_with_label(spec_i))
atoms_j = list(self.atoms_with_label(spec_j))
for atom_i in atoms_i:
for atom_j in atoms_j:
if atom_i is atom_j:
continue
dr = self.minimum_image_dr(atom_i, atom_j)
if dr <= max_r:
this_rdf.add_dr(dr)
return this_rdf
def partial_rdf( self, spec_i, spec_j, max_r, number_of_bins ):
this_rdf = rdf.Rdf( max_r, number_of_bins )
atoms_i = list( self.atoms_with_label( spec_i ) )
atoms_j = list( self.atoms_with_label( spec_j ) )
for atom_i in atoms_i:
for atom_j in atoms_j:
if atom_i is atom_j:
continue
dr = self.minimum_image_dr( atom_i, atom_j )
try:
this_rdf.add_dr( dr )
except IndexError:
pass
except:
raise
return this_rdf