Atom

struct Atom : public Element

Container to represent atom properties

Usage example:

# create an empty atom object - all attributes are left uninitialised
Atom atom;

# set atom symbol
atom.symbol="Ti"

# set atom name, atomic number... see Element class for attributes

# set atom position to (1.1, 2.2, 3.3)
atom.position(0) = 1.1;
atom.position(1) = 2.2;
atom.position(2) = 3.3;

# set force
atom.force(0)= 0.1;
atom.force(1)= -0.2;
atom.force(2)= 0.3;

Usage example:

# Use constructor to fully initialise this object
# with the position and force as in the example above
Element element = PeriodicTable().find_by_symbol("Ti");
Atom atom(element, 1.1, 2.2, 3.3, 0.1, -0.2, 0.3);

Usage example:

# Print atom object using streams:
std::cout << atom;

# Print position only
std::cout << atom.position

See also

Structure

Public Functions

Atom()

Create an empty atom object. All class attributes are left uninitialised.

Atom(const Element &element, const double px, const double py, const double pz, const double fx, const double fy, const double fz)

This constructor fully initialise this object

Parameters:

• element – [in] Chemical Element

• px, py, pz – [in] Atomic coordinates

• fx, fy, fz – [in] Force acting on the atom

bool operator==(const Atom&) const

Return true if both atoms are the same.

This operator compares chemical type, position and force.

bool is_the_same(const Atom&, double thr = 1e-6) const

Return true if both atoms have the same position and type.

This method compares chemical type and position only

Public Members

Vec3d position

Hold position of the atom.

Vec3d force

Hold force on the atom.

Friends

friend std::ostream &operator<<(std::ostream &os, const Atom &atom)

Print object summary to the stream