GridFiller Class Reference

#include <GridFiller.h>

Inheritance diagram for GridFiller:

Public Member Functions
void	readXML (XMLfileUnits &xmlconfig)
	Read in XML configuration for GridFiller and all its included objects. More...
void	init (Lattice &lattice, Basis &basis, double origin[3])
void	init ()
void	setObject (std::shared_ptr< Object > object)
int	getMolecule (Molecule *molecule)
std::string	getPluginName ()

Static Public Member Functions
static ObjectFillerBase *	createInstance ()

Detailed Description

The GridFiller returns molecules within an object placed on a lattice using a specified lattice basis.

Member Function Documentation

getMolecule()

int GridFiller::getMolecule ( Molecule *  molecule )

virtual

Get a single molecule By subsequent calls all molecules will be returned, one by one.

Parameters

[out]

molecule

Pointer to molecule data structure where to store the molecule data (coordinate and component id)

Returns

0 if no more molecules can be returned

Implements ObjectFillerBase.

getPluginName()

std::string GridFiller::getPluginName ( )

inlinevirtual

Implements ObjectFillerBase.

init() [1/2]

void GridFiller::init ( )

virtual

Initialize the generator with current internal state

Implements ObjectFillerBase.

init() [2/2]

void GridFiller::init	(	Lattice &	lattice,
		Basis &	basis,
		double	origin[3]
	)

Initialize the generator

Parameters

[in]	lattice	The underlying point lattice to be used
[in]	basis	The molecular basis to be put on each lattice point
[in]	origin	The origin for the lattice
[in]	object	Volume object to be filled

readXML()

void GridFiller::readXML ( XMLfileUnits &  xmlconfig )

virtual

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

If a density is provided a cubic lattice will be used. If in this case also a lattice occupancy factor (0-1] is provided, a finer grid will be used and only the specified fraction of points will be used. The lattice vectors will be scaled to achieve the desired density taking the occupancy factor into account. By default the occupancy factor is 1 (use all lattice points).

The following xml object structure is handled by this method:

<filler type="GridFiller">
  <lattice><!-- ... --></lattice>
  <basis><!-- ... --></basis>
  <latticeOrigin> <x>DOUBLE</x> <y>DOUBLE</y> <z>DOUBLE</z> </latticeOrigin>
  <densit>DOUBLE</density>
  <latticeOccupancy>DOUBLE</latticeOccupancy>
</filler>

Implements ObjectFillerBase.

setObject()

void GridFiller::setObject ( std::shared_ptr< Object >  object )

inlinevirtual

Implements ObjectFillerBase.

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

• src/utils/generator/GridFiller.h
• src/utils/generator/GridFiller.cpp