BALL::CrystalGenerator Class Reference

#include <BALL/XRAY/crystalGenerator.h>

Classes
struct	Default
struct	Option

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

Public Member Functions
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)
constructors and Destructors
	CrystalGenerator ()
	CrystalGenerator (const CrystalGenerator &cg)
	~CrystalGenerator ()

Protected Member Functions
bool	buildUnitCell_ ()
bool	buildASU_ ()
bool	correctASUPositions_ (System *raw_cell)

Protected Attributes
GeometricCenterProcessor	center_processor_
TransformationProcessor	transformer_
System *	system_
System *	asu_
System *	unitcell_
boost::shared_ptr< CrystalInfo >	ci_ptr_
String	filename_

Detailed Description

CrystalGenerator Class

Definition at line 40 of file crystalGenerator.h.

Member Enumeration Documentation

enum BALL::CrystalGenerator::CellType

Enumerator
NCS_ASU
ASU
UNITCELL

Definition at line 51 of file crystalGenerator.h.

Constructor & Destructor Documentation

BALL::CrystalGenerator::CrystalGenerator

(

)

Default Constructor. This methods creates a new CrystalGenerator object

BALL::CrystalGenerator::CrystalGenerator

(

const CrystalGenerator &

cg

)

Copy Constructor. Creates a new CrystalGenerator object from another

Parameters

cg	the CrystalGenerator to be copied from

BALL::CrystalGenerator::~CrystalGenerator

(

)

Destructor.

Member Function Documentation

bool BALL::CrystalGenerator::buildASU_ ( )

protected

bool BALL::CrystalGenerator::buildUnitCell_ ( )

protected

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

protected

System* BALL::CrystalGenerator::generateAsymmetricUnit

(

)

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

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

(

float

angstrom

)

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

System* BALL::CrystalGenerator::generateUnitCell

(

)

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

inline

Definition at line 101 of file crystalGenerator.h.

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

void BALL::CrystalGenerator::setCrystalInfo

(

boost::shared_ptr< CrystalInfo >

ci_ptr

)

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

inline

Definition at line 98 of file crystalGenerator.h.

void BALL::CrystalGenerator::setSystem

(

System *

system_ptr

)

Member Data Documentation

System* BALL::CrystalGenerator::asu_

protected

Definition at line 125 of file crystalGenerator.h.

GeometricCenterProcessor BALL::CrystalGenerator::center_processor_

protected

Definition at line 120 of file crystalGenerator.h.

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

protected

Definition at line 127 of file crystalGenerator.h.

String BALL::CrystalGenerator::filename_

protected

Definition at line 128 of file crystalGenerator.h.

System* BALL::CrystalGenerator::system_

protected

Definition at line 123 of file crystalGenerator.h.

TransformationProcessor BALL::CrystalGenerator::transformer_

protected

Definition at line 121 of file crystalGenerator.h.

System* BALL::CrystalGenerator::unitcell_

protected

Definition at line 126 of file crystalGenerator.h.