BALL::CrystalGenerator Class Reference

#include <BALL/XRAY/crystalGenerator.h>

Classes
struct	Option
struct	Default

Public Types
Enums
enum	CellType { NCS_ASU = 0 , ASU = 1 , UNITCELL = 2 }

constructors and Destructors
GeometricCenterProcessor	center_processor_
TransformationProcessor	transformer_
System *	system_
System *	asu_
System *	unitcell_
boost::shared_ptr< CrystalInfo >	ci_ptr_
String	filename_
	CrystalGenerator ()
	CrystalGenerator (const CrystalGenerator &cg)
	~CrystalGenerator ()
void	setSpaceGroupFilename (String &filename)
const String &	getSpaceGroupFilename () const
void	setCrystalInfo (boost::shared_ptr< CrystalInfo > ci_ptr)
void	setSystem (System *system_ptr)
std::list< System * >	generatePacking (Index a_loweridx, Index a_upperidx, Index b_loweridx, Index b_upperid, Index c_loweridx, Index c_upperid)
System *	generateUnitCell (Index a, Index b, Index c)
System *	generateUnitCell ()
System *	generateAsymmetricUnit ()
std::list< System * >	generateSymMoleculesWithinDistance (float angstrom)
Box3	getUnitCellBox (Index a, Index b, Index c)
bool	buildUnitCell_ ()
bool	buildASU_ ()
bool	correctASUPositions_ (System *raw_cell)

Detailed Description

CrystalGenerator Class

Definition at line 40 of file crystalGenerator.h.

Member Enumeration Documentation

CellType

enum BALL::CrystalGenerator::CellType

Enumerator
NCS_ASU
ASU
UNITCELL

Definition at line 51 of file crystalGenerator.h.

Constructor & Destructor Documentation

CrystalGenerator() [1/2]

BALL::CrystalGenerator::CrystalGenerator

(

)

Default Constructor. This methods creates a new CrystalGenerator object

CrystalGenerator() [2/2]

BALL::CrystalGenerator::CrystalGenerator

(

const CrystalGenerator &

cg

)

Copy Constructor. Creates a new CrystalGenerator object from another

Parameters

cg	the CrystalGenerator to be copied from

~CrystalGenerator()

BALL::CrystalGenerator::~CrystalGenerator

(

)

Destructor.

Member Function Documentation

buildASU_()

bool BALL::CrystalGenerator::buildASU_ ( )

protected

buildUnitCell_()

bool BALL::CrystalGenerator::buildUnitCell_ ( )

protected

correctASUPositions_()

bool BALL::CrystalGenerator::correctASUPositions_ ( System * raw_cell )

protected

generateAsymmetricUnit()

System * BALL::CrystalGenerator::generateAsymmetricUnit

(

)

generatePacking()

std::list< System * > BALL::CrystalGenerator::generatePacking	(	Index	a_loweridx,
		Index	a_upperidx,
		Index	b_loweridx,
		Index	b_upperid,
		Index	c_loweridx,
		Index	c_upperid )

generateSymMoleculesWithinDistance()

std::list< System * > BALL::CrystalGenerator::generateSymMoleculesWithinDistance

(

float

angstrom

)

generateUnitCell() [1/2]

System * BALL::CrystalGenerator::generateUnitCell

(

)

generateUnitCell() [2/2]

System * BALL::CrystalGenerator::generateUnitCell	(	Index	a,
		Index	b,
		Index	c )

getSpaceGroupFilename()

const String & BALL::CrystalGenerator::getSpaceGroupFilename ( ) const

inline

Definition at line 101 of file crystalGenerator.h.

getUnitCellBox()

Box3 BALL::CrystalGenerator::getUnitCellBox	(	Index	a,
		Index	b,
		Index	c )

setCrystalInfo()

void BALL::CrystalGenerator::setCrystalInfo

(

boost::shared_ptr< CrystalInfo >

ci_ptr

)

setSpaceGroupFilename()

void BALL::CrystalGenerator::setSpaceGroupFilename ( String & filename )

inline

Definition at line 98 of file crystalGenerator.h.

setSystem()

void BALL::CrystalGenerator::setSystem

(

System *

system_ptr

)

Member Data Documentation

asu_

System* BALL::CrystalGenerator::asu_

protected

Definition at line 125 of file crystalGenerator.h.

center_processor_

GeometricCenterProcessor BALL::CrystalGenerator::center_processor_

protected

Definition at line 120 of file crystalGenerator.h.

ci_ptr_

boost::shared_ptr<CrystalInfo> BALL::CrystalGenerator::ci_ptr_

protected

Definition at line 127 of file crystalGenerator.h.

filename_

String BALL::CrystalGenerator::filename_

protected

Definition at line 128 of file crystalGenerator.h.

system_

System* BALL::CrystalGenerator::system_

protected

Definition at line 123 of file crystalGenerator.h.

transformer_

TransformationProcessor BALL::CrystalGenerator::transformer_

protected

Definition at line 121 of file crystalGenerator.h.

unitcell_

System* BALL::CrystalGenerator::unitcell_

protected

Definition at line 126 of file crystalGenerator.h.