set restricted_labels acessible

Author: abelcarreras

posym/__init__.py

@@ -330,14 +330,14 @@ def _generate_permutation_set(self, angles, force_reset=False):
                 return
 
             label_tolerance = Configuration().label_tolerance
-            symbols_restricted = get_restricted_symbols(self._symbols, self._coordinates, tolerance=label_tolerance)
+            self._symbols_restricted = get_restricted_symbols(self._symbols, self._coordinates, tolerance=label_tolerance)
 
             # Hungarian algorithm (approximated)
             if Configuration().algorithm == 'hungarian':
                 permutation_set = {}
                 for gen in self._pg.generators:
                     rot_coor = rotmol.inv().apply(self._coordinates)
-                    permutation_set[gen] = get_permutation_hungarian(gen.matrix_representation, rot_coor, symbols_restricted)
+                    permutation_set[gen] = get_permutation_hungarian(gen.matrix_representation, rot_coor, self._symbols_restricted)
                 self._permutation_set[dict_key] = permutation_set
 
             # Brute force algorithm (exact)
@@ -346,7 +346,7 @@ def _generate_permutation_set(self, angles, force_reset=False):
 
                 class NotValidPermutation(Exception): pass
 
-                for permutation_set in generate_permutation_set(self._pg.generators, symbols_restricted):
+                for permutation_set in generate_permutation_set(self._pg.generators, self._symbols_restricted):
 
                     try:
                         operator_measures = []
@@ -853,16 +853,16 @@ def get_overlaps(orbitals, configurations):
     from posym.config import Configuration
 
     Configuration().algorithm = 'exact'
-    Configuration().label_tolerance = 0.005
+    Configuration().label_tolerance = 0.1
 
     coordinates = [[-0.7560,    0.0000,    0.0000],
                    [ 0.7560,    0.0000,    0.0000],
-                   [-1.1404,    0.6586,    0.7845],
+                   [-4.1404,    0.6586,    0.7845],
                    [-1.1404,    0.3501,   -0.9626],
                    [-1.1405,   -1.0087,    0.1781],
                    [ 1.1404,   -0.3501,    0.9626],
                    [ 1.1405,    1.0087,   -0.1781],
-                   [ 1.1404,   -0.6586,   -0.7845]]
+                   [ 4.1404,   -0.6586,   -0.7845]]
 
     symbols = ['C','C','H','H','H','H','H','H']
 
@@ -879,3 +879,4 @@ def get_overlaps(orbitals, configurations):
     mb = SymmetryMolecule('C2h', coordinates, symbols, orientation_angles=[-90, 0.0, 109.987640])
     print('CSM: ', mb.measure)
     print('Coor measure: ', mb, '(', norm(mb), ')')
+    # print(mb._symbols_restricted)