API

API and function definition for nomodeco

Contents:

• Nomodeco Functions
  • get_bond_information()
  • get_mass_information()
  • print_welcome_message()
  • read_and_enumerate_xyz()
  • reciprocal_massvector()
  • reciprocal_square_massvector()
  • strip_numbers()
• nomodeco_classes
  • Molecule
• bmatrix
  • B_Matrix_Entry_Angle_AtomA()
  • B_Matrix_Entry_Angle_AtomB()
  • B_Matrix_Entry_Angle_AtomC()
  • B_Matrix_Entry_BondLength()
  • B_Matrix_Entry_LinearAngleFirstPlane_AtomA()
  • B_Matrix_Entry_LinearAngleFirstPlane_AtomB()
  • B_Matrix_Entry_LinearAngleFirstPlane_AtomC()
  • B_Matrix_Entry_LinearAngleSecondPlane_AtomA()
  • B_Matrix_Entry_LinearAngleSecondPlane_AtomB()
  • B_Matrix_Entry_LinearAngleSecondPlane_AtomC()
  • B_Matrix_Entry_OutOfPlane_AtomA()
  • B_Matrix_Entry_OutOfPlane_AtomB()
  • B_Matrix_Entry_OutOfPlane_AtomC()
  • B_Matrix_Entry_OutOfPlane_AtomD()
  • B_Matrix_Entry_Torsion_AtomA()
  • B_Matrix_Entry_Torsion_AtomB()
  • B_Matrix_Entry_Torsion_AtomC()
  • B_Matrix_Entry_Torsion_AtomD()
  • b_matrix()
  • bond_angle()
  • bond_length()
  • torsion_angle()
• gaussian_parser
  • Atom
  • numerate_strings()
  • parse_cartesian_force_constants()
  • parse_xyz()
• molpro_parser
  • can_be_float()
  • numerate_strings()
  • parse_Cartesian_F_Matrix_from_start_of_matrix()
  • parse_xyz_from_inputfile()
• specifications
  • bound_to_atom()
  • calculation_specification()
  • get_linear_bonds()
  • is_string_in_tuples()
  • is_system_planar()
• topology
  • Total_IC_dict
  • add_element_to_all_entries()
  • combine_dictionaries()
  • distribute_elements()
  • eliminate_symmetric_tuples()
  • fully_linear_molecule()
  • general_acyclic_linunit_molecule()
  • general_acyclic_nolinunit_molecule()
  • general_cyclic_linunit_molecule()
  • general_cyclic_nolinunit_molecule()
  • intermolecular_general_acyclic_linunit_molecule()
  • intermolecular_general_acyclic_nolinunit_molecule()
  • intermolecular_general_cyclic_linunit_molecule()
  • intermolecular_general_cyclic_nolinsub()
  • intermolecular_planar_acyclic_linunit_molecule()
  • intermolecular_planar_acyclic_nolinunit_molecule()
  • intermolecular_planar_cyclic_linunit_molecule()
  • intermolecular_planar_cyclic_nolinunit_molecule()
  • molecule_is_not_split()
  • planar_acyclic_linunit_molecule()
  • planar_acyclic_nolinunit_molecule()
  • planar_cyclic_linunit_molecule()
  • planar_cyclic_nolinunit_molecule()
  • strip_numbers()
  • update_internal_coordinates_cyclic()
  • valide_atoms_to_cut()
• icsel
  • Kemalian_metric()
  • are_two_elements_same()
  • get_different_elements()
  • get_sets()
• arguments
  • get_args()
• icset_opt
  • find_optimal_coordinate_set()
• orca_parser
  • numerate_strings()
  • parse_cartesian_force_constants()
  • parse_xyz_from_inputfile()