Avogadro::ZMatrix Class Reference

Z-matrix internal coordinates for a molecule. More...

#include <avogadro/zmatrix.h>

Inheritance diagram for Avogadro::ZMatrix:

List of all members.

Classes
struct	zItem
Signals
void	rowAdded (int row)
Public Member Functions
	ZMatrix (QObject *parent=0)
	~ZMatrix ()
void	addRow (int row=-1)
int	rows ()
void	setBond (int atom1, int atom2)
void	update ()
Public Attributes
QList< zItem >	m_items
Molecule *	m_molecule

---

Detailed Description

Z-matrix internal coordinates for a molecule.

Author:

Marcus D. Hanwell

The ZMatrix class is a Primitive subclass that provides a ZMatrix object. All z matrices must be owned by a Molecule. It should also be removed by the Molecule that owns it.

---

Constructor & Destructor Documentation

Avogadro::ZMatrix::ZMatrix

(

QObject *

parent = 0

)

[explicit]

Constructor. Parent should always be a Molecule.

References QObject::parent().

Avogadro::ZMatrix::~ZMatrix

(

)

Destructor.

---

Member Function Documentation

void Avogadro::ZMatrix::addRow

(

int

row = -1

)

Add a new line to the z-matrix.

Parameters:

row	Row to add, default to adding a new row at the end.

References Avogadro::Molecule::addAtom(), Avogadro::Molecule::addBond(), Avogadro::Primitive::id(), QList::insert(), QList::last(), QList::push_back(), Avogadro::Bond::setAtoms(), and QList::size().

int Avogadro::ZMatrix::rows

(

)

[inline]

Returns:

The number of rows in the z-matrix.

References QList::size().

void Avogadro::ZMatrix::setBond	(	int	atom1,
		int	atom2
	)

Set the atom that the z matrix item is bonded to.

Parameters:

atom1	The first atom in the bond
atom2	The second atom in the bond

References Avogadro::Molecule::bond(), and Avogadro::Bond::setAtoms().

void Avogadro::ZMatrix::update

(

)

Update the atoms of the z matrix according to the z matrix

References Avogadro::Molecule::atomById(), Avogadro::Atom::pos(), Avogadro::Atom::setAtomicNumber(), Avogadro::Atom::setPos(), and QList::size().

---

The documentation for this class was generated from the following files:

• /home/kitware/dashboards/avogadro/libavogadro/src/zmatrix.h
• /home/kitware/dashboards/avogadro/libavogadro/src/zmatrix.cpp