The BTK Atom Concept

Description:

An object that models the Atom Concept contains data and paramters that are essential for the representation of atoms in molecular modelling software.

Concept Refines:

STL Concepts:

DefaultConstructible, CopyConstructible, EqualityConstructible, Assignable

BTK Concepts:

The BTK ChemicallyTyped Concept ChemicallyTypedConcept

Notation:

X -- A type that models the Atom Concept
x -- An object of type X

Associated Types:

Atom ID Type	X::atom_id_type	A type conforming to the TypeID Concept
Element ID Type	X::element_id_type	A type conforming to the TypeID Concept

Definitions:

None.

Valid Expressions:

In addition to those expressions specified by the refined concepts, the following expressions must be valid:

Expression	Type Requirements	Precondition	Semantics	Postcondition	Complexity
X(BTKVector const & v, atom_id_type a, element_id_type e, int n, type_sysetem t)			Creates an object of type X.
element_id_type x.element_type()			Returns the element type of the atom.		O(1)
x.set_element_type(element_id_type e)	x is mutable		Sets the element type id.	x.element_type() will return the value e	O(1)
BTKVector x.position()			Returns the position of the atom.		O(1)
x.set_position(BTKVector const & v)	x is mutable		Sets the position of the atom.	x.position() will return the value v	O(1)
int x.number()			Returns the position of the atom.		O(1)
x.set_number(int n)	x is mutable		Sets the number of the atom.	x.number() will return the value n	O(1)
x.select(b)			Sets the selection flag to the value of b.		O(1)
bool x.selected()			Returns true iff the atom is selected.		O(1)

 std::ostream & x.print(std::ostream & os) 

Writes a text representation of x to an output stream.

 std::ostream & x.print(std::ostream & os,
 int atom_num,
 int group_num,
 char chain_id,
 std::string const & group_name) 

Writes a text representation of x to an output stream (deprecated)

Invariants:

None.

Models:

• BTK::ATOMS::Atom
• BTK::ATOMS::PDBAtom

Notes:

• The second form of the print() method is deprecated. In future versions of the BTK, there will be no way to pass atom and group number information or chain ID information to the print methods of individual atoms.

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