#include <Basis.h>

Public Member Functions
void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for Basis and all its included objects. More...

void	addMolecule (const Molecule &molecule)

size_t	numMolecules ()

Molecule	getMolecule (int i)

Detailed Description

Structure holding the basis used within a unit cell

Member Function Documentation

void Basis::addMolecule ( const Molecule & molecule )

Add molecule to basis

Parameters

[in] molecule Molecule to be added to the basis

Molecule Basis::getMolecule ( int i )

Obtain molecule from basis

Parameters

[in] i Position of molecule to be returned

size_t Basis::numMolecules ( )

Number of molecules of the basis

void Basis::readXML ( XMLfileUnits & xmlconfig )

Read in XML configuration for Basis and all its included objects.

The following xml object structure is handled by this method:

<basis>
  <site>
    <componentid>INT</componentid>
    <coordinate> <x>DOUBLE</x> <y>DOUBLE</y> <z>DOUBLE</z> </coordinate>
  </site>
  ...
</basis>

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