Atom

Atom is a class that defines a number of attributes of an atom.

Class Function List

class Atom

Atom(anum)

Constructor for Atom based on the atom number anum. For example, a1 = Atom(‘Si’) defines a silicon atom.

Atom(asym)

Constructor for Atom based on the atom symbol asym. For example, a1 = Atom(14) defines a silicon atom.

Examples

The following command construct a silicon atom object

>> a = Atom('Si')

The same object can be constructed by

>> a = Atom(14)

Multiple atoms can be placed in an array of atoms

>> a1 = Atom(‘H’);

>> a2 = Atom(‘O’);

>> alist = [a1 a1 a2];

>> for j = 1:2

alist(j) = a1;

end;

>> alist(3) = a2;

Class Property List

class Atom

symbol

The symbol of the atom, e.g., H, O, C, etc.

anum

The atomic number of the atom.

amass

The mass of the atom in atomic unit.

venum

The number of valence electrons of the atom.

iloc

occs

occp

occd

iso

ic

isref

ipref

idref