chemcoord.Cartesian.correct_dihedral

Cartesian.correct_dihedral(construction_table, use_lookup=None)

Reindexe the dihedral defining atom if linear reference is used.

Uses check_dihedral() to obtain the problematic indices.

Parameters:
  • construction_table (pd.DataFrame) –
  • use_lookup (bool) – Use a lookup variable for get_bonds(). The default is specified in settings['defaults']['use_lookup']
Returns:

Appropiately renamed construction table.

Return type:

pd.DataFrame