atomElement Class Reference

#include <atomsElement.h>

Inheritance diagram for atomElement:

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List of all members.

Detailed Description

Definition at line 27 of file atomsElement.h.

Public Member Functions

void addXYZ (const double pas[3])
 atomElement ()
void copy (const atomElement &)
double dist2To (const double *xyz)
std::string & fragmentName ()
std::string fragmentName () const
std::string getAtomName () const
std::string getFragmentName () const
int getFragmentNumber ()
std::string getName () const
int number () const
double * pos ()
bool read (std::stringstream &sline)
void set (const int num, const double *pos, const std::string &name, std::string &fragName)
 ~atomElement ()

Public Attributes

std::vector< int > _connect
std::string _fragName
std::string _name
int _num
double _xyz [3]


Constructor & Destructor Documentation

atomElement::atomElement  ) 
 

Definition at line 15 of file atomsElement.cpp.

References _xyz.

atomElement::~atomElement  ) 
 

Definition at line 19 of file atomsElement.cpp.


Member Function Documentation

void atomElement::addXYZ const double  pas[3]  )  [inline]
 

Definition at line 61 of file atomsElement.h.

References _xyz.

void atomElement::copy const atomElement  ) 
 

Definition at line 56 of file atomsElement.cpp.

References _connect, _fragName, _name, _num, and _xyz.

Referenced by DCatomElement::copy(), setOfAtoms::copyFrom(), and setOfAtoms::swap().

double atomElement::dist2To const double *  xyz  )  [inline]
 

Definition at line 52 of file atomsElement.h.

References _xyz.

std::string& atomElement::fragmentName  )  [inline]
 

Definition at line 40 of file atomsElement.h.

References _fragName.

std::string atomElement::fragmentName  )  const [inline]
 

Definition at line 37 of file atomsElement.h.

References _fragName.

Referenced by setOfAtoms::readQCIFile().

std::string atomElement::getAtomName  )  const [inline]
 

Definition at line 43 of file atomsElement.h.

References _name.

std::string atomElement::getFragmentName  )  const [inline]
 

Definition at line 34 of file atomsElement.h.

References _fragName.

Referenced by setOfFragments::buildFromAtoms(), and setOfAtoms::getNumberOfFragments().

int atomElement::getFragmentNumber  ) 
 

Definition at line 79 of file atomsElement.cpp.

References _fragName, number(), and pos().

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std::string atomElement::getName void   )  const [inline]
 

Definition at line 45 of file atomsElement.h.

References _name.

int atomElement::number  )  const [inline]
 

Definition at line 48 of file atomsElement.h.

References _num.

Referenced by getFragmentNumber(), and setOfAtoms::readQCIFile().

double* atomElement::pos  )  [inline]
 

Definition at line 56 of file atomsElement.h.

References _xyz.

Referenced by getFragmentNumber().

bool atomElement::read std::stringstream &  sline  ) 
 

Definition at line 21 of file atomsElement.cpp.

References _connect, _fragName, _name, _num, and _xyz.

Referenced by DCatomElement::read(), and setOfAtoms::readQCIFile().

void atomElement::set const int  num,
const double *  pos,
const std::string &  name,
std::string &  fragName
 

Definition at line 70 of file atomsElement.cpp.

References _fragName, _name, _num, and _xyz.


Member Data Documentation

std::vector<int> atomElement::_connect
 

Definition at line 72 of file atomsElement.h.

Referenced by copy(), setOfAtoms::fixConnectivity(), read(), setOfAtoms::writeQCIFile(), and setOfAtoms::writeVMDFile().

std::string atomElement::_fragName
 

Definition at line 71 of file atomsElement.h.

Referenced by copy(), fragmentName(), setOfAtoms::fragmentName(), getFragmentName(), getFragmentNumber(), read(), set(), and setOfAtoms::writeQCIFile().

std::string atomElement::_name
 

Definition at line 70 of file atomsElement.h.

Referenced by setOfAtoms::atomName(), copy(), getAtomName(), setOfAtoms::getAtomName(), getName(), setOfAtoms::getName(), read(), setOfAtoms::readXYZFile(), set(), setOfAtoms::writeQCIFile(), setOfAtoms::writeXYZFile(), and setOfAtoms::writeXYZPosition().

int atomElement::_num
 

Definition at line 68 of file atomsElement.h.

Referenced by copy(), number(), read(), setOfAtoms::readQCIFile(), setOfAtoms::readXYZFile(), set(), and setOfAtoms::writeQCIFile().

double atomElement::_xyz[3]
 

Definition at line 69 of file atomsElement.h.

Referenced by addXYZ(), atomElement(), setOfAtoms::buildGravityCenter(), copy(), dist2To(), BoxPartition::innerReperOfMolecule(), pos(), BoxPartition::projectOnInnerReper(), read(), setOfAtoms::readXYZFile(), set(), BoxPartition::setAtomsInKernel(), sortInFirstDimension(), BoxPartition::sortInFirstDimension(), setOfAtoms::writeQCIFile(), setOfAtoms::writeVMDFile(), setOfAtoms::writeXYZFile(), and setOfAtoms::writeXYZPosition().


The documentation for this class was generated from the following files:
Generated on Sat Jan 28 21:07:33 2006 for QC++ by  doxygen 1.4.4