FragmentElement Class Reference

#include <fragmentClass.h>

List of all members.


Detailed Description

Definition at line 28 of file fragmentClass.h.

Public Member Functions

double * centre ()
 FragmentElement ()
std::string getAtomName () const
std::string getName () const
int & load ()
int load () const
int numberOfAtoms () const
int & numberOfElectrons ()
int numberOfElectrons () const
void setAtoms (const int beginAtom, const int EndAtom, const setOfAtoms &atoms)
void setLoad ()
void writeQCIFile (std::ofstream &out)
 ~FragmentElement ()

Public Attributes

setOfAtoms _atoms
double _centre [3]
double _coinMax [3]
double _coinMin [3]
int * _index
std::string _name
int _numberOfElectrons
int _numberOfOA


Constructor & Destructor Documentation

FragmentElement::FragmentElement  ) 
 

Basic constructor.

Definition at line 14 of file fragmentClass.cpp.

References _centre, _coinMax, and _coinMin.

FragmentElement::~FragmentElement  ) 
 

Definition at line 20 of file fragmentClass.cpp.


Member Function Documentation

double* FragmentElement::centre  )  [inline]
 

Definition at line 66 of file fragmentClass.h.

References _centre.

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

Definition at line 42 of file fragmentClass.h.

References _name.

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

Definition at line 44 of file fragmentClass.h.

References _name.

int& FragmentElement::load  )  [inline]
 

Definition at line 61 of file fragmentClass.h.

References _numberOfOA.

int FragmentElement::load  )  const [inline]
 

Definition at line 58 of file fragmentClass.h.

References _numberOfOA.

Referenced by setOfFragments::writeToFile().

int FragmentElement::numberOfAtoms  )  const [inline]
 

Definition at line 47 of file fragmentClass.h.

References _atoms, and setOfAtoms::getNumberOfAtoms().

Referenced by setOfFragments::buildFromAtoms(), PartitionBase< TYPEOFATOMS >::fragmentsToAtoms(), writeQCIFile(), setOfFragments::writeToFile(), and setOfFragments::writeUCDFile().

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int& FragmentElement::numberOfElectrons  )  [inline]
 

Definition at line 55 of file fragmentClass.h.

References _numberOfElectrons.

int FragmentElement::numberOfElectrons  )  const [inline]
 

Definition at line 52 of file fragmentClass.h.

References _numberOfElectrons.

void FragmentElement::setAtoms const int  beginAtom,
const int  EndAtom,
const setOfAtoms atoms
 

Definition at line 44 of file fragmentClass.cpp.

References _atoms, and setOfAtoms::copyFrom().

Referenced by setOfFragments::buildFromAtoms().

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void FragmentElement::setLoad  ) 
 

Definition at line 22 of file fragmentClass.cpp.

References _atoms, _numberOfOA, setOfAtoms::getName(), setOfAtoms::getNumberOfAtoms(), and giveNumberOfOA().

Referenced by setOfFragments::buildFromAtoms().

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void FragmentElement::writeQCIFile std::ofstream &  out  ) 
 

Definition at line 29 of file fragmentClass.cpp.

References _atoms, _centre, _name, setOfAtoms::getName(), giveNumberOfOA(), and numberOfAtoms().

Referenced by setOfFragments::writeQCIFile().

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Member Data Documentation

setOfAtoms FragmentElement::_atoms
 

Definition at line 82 of file fragmentClass.h.

Referenced by setOfFragments::buildFromAtoms(), numberOfAtoms(), setAtoms(), setLoad(), writeQCIFile(), and setOfFragments::writeToFile().

double FragmentElement::_centre[3]
 

Definition at line 78 of file fragmentClass.h.

Referenced by centre(), FragmentElement(), writeQCIFile(), setOfFragments::writeToFile(), and setOfFragments::writeUCDFile().

double FragmentElement::_coinMax[3]
 

Definition at line 80 of file fragmentClass.h.

Referenced by FragmentElement(), and setOfFragments::writeToFile().

double FragmentElement::_coinMin[3]
 

Definition at line 79 of file fragmentClass.h.

Referenced by FragmentElement(), and setOfFragments::writeToFile().

int* FragmentElement::_index
 

Definition at line 83 of file fragmentClass.h.

Referenced by setOfFragments::buildFromAtoms(), and setOfFragments::writeToFile().

std::string FragmentElement::_name
 

Definition at line 81 of file fragmentClass.h.

Referenced by setOfFragments::buildFromAtoms(), getAtomName(), getName(), writeQCIFile(), and setOfFragments::writeToFile().

int FragmentElement::_numberOfElectrons
 

Definition at line 76 of file fragmentClass.h.

Referenced by numberOfElectrons().

int FragmentElement::_numberOfOA
 

Definition at line 77 of file fragmentClass.h.

Referenced by load(), and setLoad().


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