Copyright © 1996 by the Regents of the University of California.
Atom Interface
The Atom interface provides the base level functionality
for the Atom class.
Associated with each atom are the its name, its atomic number,
and optionally its force-field classification (i.e., atom type).
Typically, names do not have to be unique.
The Atom interface depends on the
Molecule interface.
And it uses the
Symbol and
Element classes
from the Molecule Toolkit support library.
The Atom class functionality is extended by the
Bond and
CoordSet interfaces.
Atom Member Functions
-
Atom()
Atom(Symbol name, Element element)
Atom(Symbol name, Element element, const std::string &type)
-
Constructors.
The optional arguments are the atom name, the atomic symbol,
and the force-field classification (atom type).
-
Symbol name() const
-
Return the name of the atom.
-
void setName(Symbol s)
-
Set the name of the atom.
-
Element element() const
-
Return the atomic symbol of the atom.
-
void setElement(Element s)
-
Set the atomic symbol of the atom.
-
std::string type() const
-
Return the assigned atom type.
-
void setType(const std::string &t)
-
Set the atom type.
Implementations
- Atom_default
-
The Atom_default implementation has a member datum
for each possible constructor argument and makes all of the above
member functions inline.
Greg Couch, UCSF Computer Graphics Laboratory