#include <atomic_structure.hpp>
Inheritance diagram for AtomicStructure:
AtomicStructure is a base class for all atom-based molecules in the BTK. It is an STL Bidirectional Container of atom objects (i.e. objects that conform to the AtomConcept), and as such, does not support the direct insertion or deletion of atoms, but does support atom iteration, assignment, equality comparison and other methods required by the Bidirectional Container concept.
This class is a model of the AtomicStructureConcept.
| typedef cto_type ::chemical_type_system chemical_type_system |
| typedef cto_type ::dictionary dictionary |
| typedef btk_seq_type ::value_type value_type |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::iterator iterator |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::const_iterator const_iterator |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::reverse_iterator reverse_iterator |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::reference reference |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::const_reference const_reference |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::pointer pointer |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::const_pointer const_pointer |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::difference_type difference_type |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef btk_seq_type ::size_type size_type |
Reimplemented from BTKSequence< AtomType, StorageStrategy >.
| typedef value_type atom_type |
| typedef iterator atom_iterator |
| typedef const_iterator const_atom_iterator |
| typedef id_type structure_id_type |
| typedef atom_type::id_type atom_id_type |
| AtomicStructure | ( | self_type const & | source | ) |
| virtual ~AtomicStructure | ( | ) | [virtual] |
| AtomicStructure | ( | size_type | n = 0, |
|
| const_reference | t = value_type(), |
|||
| id_type | type = id_type() | |||
| ) | [protected] |
Constructors used to implement derived classes.
| AtomicStructure | ( | AtomIterator | i, | |
| AtomIterator | j, | |||
| id_type | type = id_type() | |||
| ) | [protected] |
Constructors used to implement derived classes.
| AtomicStructure | ( | size_type | n = 0, |
|
| const_reference | t = value_type(), |
|||
| id_type | type = id_type() | |||
| ) | [protected] |
Constructors used to implement derived classes.
| AtomicStructure | ( | AtomIterator | i, | |
| AtomIterator | j, | |||
| id_type | type = id_type() | |||
| ) | [protected] |
Constructors used to implement derived classes.
| size_type num_atoms | ( | ) | const |
Get the size of an AtomicStructure, in atoms.
| atom_iterator structure_begin | ( | ) |
Beginning of atom range.
| const_atom_iterator structure_begin | ( | ) | const |
Beginning of atom range.
| reverse_atom_iterator structure_rbegin | ( | ) |
Beginning of reversed atom range.
| const_reverse_atom_iterator structure_rbegin | ( | ) | const |
Beginning of reversed atom range.
| atom_iterator structure_end | ( | ) |
End of atom range.
| const_atom_iterator structure_end | ( | ) | const |
End of atom range.
| reverse_atom_iterator structure_rend | ( | ) |
End of reversed atom range.
| const_reverse_atom_iterator structure_rend | ( | ) | const |
End of reversed atom range.
| virtual void set_chemical_type_system | ( | chemical_type_system const & | cts | ) | [virtual] |
Set the TypeSystem object associated with this AtomicStructure.
| virtual std::ostream& print | ( | std::ostream & | os, | |
| size_type | first_atom_num = 1, |
|||
| size_type | group_num = 1, |
|||
| char | chain_id = ' ' | |||
| ) | const [virtual] |
| virtual dictionary const& get_dictionary | ( | ) | const [pure virtual] |
| virtual dictionary& get_dictionary | ( | ) | [pure virtual] |
Assignment operator.
The contents of this AtomicStructure are replaced with those of rhs.
| void swap | ( | self_type & | b | ) | [protected] |
Swap method.
Swaps this AtomicStructure with another.
Less-than comparision.
AtomicStructure A is less than AtomicStructure B if the type of A is less than the type of B, or if the types of A and B are equal, and the atoms of A are less than B using lexicographical ordering rules.
1.5.1