minor cleaning

GrupEstructuraElectronicaSimetria · Mar 9, 2021 · 07c374f · 07c374f
1 parent 6352dd9
commit 07c374f
Show file tree

Hide file tree

Showing 3 changed files with 4 additions and 3 deletions.
diff --git a/examples/python_api.py b/examples/python_api.py
@@ -37,14 +37,15 @@ def print_csm(data):
 for i in range(100):
     measure = methane.get_shape_measure('SP-4', central_atom=1)
 
-print('final measure:', measure)
+print('final measure: {}'.format(measure))
 
 # Call shape as method of Shape class (semi function call)
 print('measure:', shape.Shape(methane).measure('SP-4', central_atom=1))
 print('structure:\n', shape.Shape(methane).structure('SP-4', central_atom=1))
 
 # test symgroup
-print('\nSYMMETRY\n--------')
+print('\nSYMMETRY'
+      '\n--------')
 
 geometries_list = file_io.get_geometry_from_file_pdb('../old_examples/methane.pdb', read_multiple=True)
 print('measure C3: {} '.format(geometries_list[0].get_symmetry_measure('c3')))
@@ -78,7 +79,7 @@ def print_csm(data):
 geometries_list = file_io.get_geometry_from_file_xyz('../old_examples/coord.xyz', read_multiple=True)
 molecules_set = Cosymlib(geometries_list)
 
-molecules_set.print_shape_measure('SP-4', central_atom=1)
+molecules_set.print_shape_measure(['SP-4'], central_atom=1)
 molecules_set.print_minimum_distortion_path_shape('SP-4', 'SS-4', central_atom=1, max_dev=103, max_gco=200)
 
 geometries_list = file_io.get_geometry_from_file_xyz('../old_examples/coord_2.xyz', read_multiple=True)

diff --git a/examples/Symgroup/ethane.xyz → examples/symmetry/ethane.xyz b/examples/Symgroup/ethane.xyz → examples/symmetry/ethane.xyz
diff --git a/examples/Symgroup/multiple_symmetry.py → examples/symmetry/multiple_symmetry.py b/examples/Symgroup/multiple_symmetry.py → examples/symmetry/multiple_symmetry.py