BALL  1.4.1
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Public Member Functions | Protected Member Functions | Protected Attributes
BALL::CrystalGenerator Class Reference

#include <BALL/XRAY/crystalGenerator.h>

List of all members.

Public Types

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

Public Member Functions

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)
SystemgenerateUnitCell (Index a, Index b, Index c)
SystemgenerateUnitCell ()
SystemgenerateAsymmetricUnit ()
std::list< System * > generateSymMoleculesWithinDistance (float angstrom)
Box3 getUnitCellBox (Index a, Index b, Index c)
constructors and Destructors
 CrystalGenerator ()
 CrystalGenerator (const CrystalGenerator &cg)
 CrystalGenerator (System *system)
 ~CrystalGenerator ()

Protected Member Functions

bool buildUnitCell_ ()
bool buildASU_ ()
bool correctASUPositions_ (System *raw_cell)

Protected Attributes

GeometricCenterProcessor center_processor_
TransformationProcessor transformer_
Systemsystem_
Systemasu_
Systemunitcell_
boost::shared_ptr< CrystalInfoci_ptr_

Detailed Description

CrystalGenerator Class

Definition at line 42 of file crystalGenerator.h.


Member Enumeration Documentation

Enumerator:
NCS_ASU 
ASU 
UNITCELL 

Definition at line 53 of file crystalGenerator.h.


Constructor & Destructor Documentation

Default Constructor. This methods creates a new CrystalGenerator object

Copy Constructor. Creates a new CrystalGenerator object from another

Parameters:
cgthe CrystalGenerator to be copied from

Detailed Constructor. This methods creates a new CrystalGenerator object from a given System

Parameters:
systema pointer to an existing System

Destructor.


Member Function Documentation

std::list<System*> BALL::CrystalGenerator::generatePacking ( Index  a_loweridx,
Index  a_upperidx,
Index  b_loweridx,
Index  b_upperid,
Index  c_loweridx,
Index  c_upperid 
)
void BALL::CrystalGenerator::setCrystalInfo ( boost::shared_ptr< CrystalInfo ci_ptr)
void BALL::CrystalGenerator::setSystem ( System system_ptr)

Member Data Documentation

Definition at line 112 of file crystalGenerator.h.

Definition at line 107 of file crystalGenerator.h.

boost::shared_ptr<CrystalInfo> BALL::CrystalGenerator::ci_ptr_ [protected]

Definition at line 114 of file crystalGenerator.h.

Definition at line 110 of file crystalGenerator.h.

Definition at line 108 of file crystalGenerator.h.

Definition at line 113 of file crystalGenerator.h.

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