setOfFragments Class Reference

#include <fragmentClass.h>

List of all members.


Detailed Description

Definition at line 88 of file fragmentClass.h.

Public Member Functions

bool buildFromAtoms (setOfAtoms &atoms)
FragmentElementgetElement (const int i)
FragmentElement getElement (const int i) const
int numberOfFraments () const
 setOfFragments (const int size)
 setOfFragments ()
int totalNumberOfAtoms () const
void writeQCIFile (std::ofstream &out)
void writeToFile (std::ofstream &out)
void writeUCDFile (std::ofstream &out)
 ~setOfFragments ()

Protected Attributes

FragmentElement_fragments
int _numberOfAtomsInAllFragments
int _numberOfFragments


Constructor & Destructor Documentation

setOfFragments::setOfFragments  ) 
 

Definition at line 52 of file fragmentClass.cpp.

setOfFragments::setOfFragments const int  size  ) 
 

Definition at line 54 of file fragmentClass.cpp.

setOfFragments::~setOfFragments  ) 
 

Definition at line 58 of file fragmentClass.cpp.

References _fragments, and _numberOfFragments.


Member Function Documentation

bool setOfFragments::buildFromAtoms setOfAtoms atoms  ) 
 

Definition at line 65 of file fragmentClass.cpp.

References FragmentElement::_atoms, _fragments, FragmentElement::_index, FragmentElement::_name, _numberOfAtomsInAllFragments, _numberOfFragments, setOfAtoms::buildGravityCenter(), setOfAtoms::findMinMax(), setOfAtoms::getElement(), atomElement::getFragmentName(), setOfAtoms::getNumberOfAtoms(), setOfAtoms::getNumberOfFragments(), FragmentElement::numberOfAtoms(), FragmentElement::setAtoms(), FragmentElement::setLoad(), and setOfAtoms::setNumberOfAtoms().

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FragmentElement& setOfFragments::getElement const int  i  )  [inline]
 

Definition at line 104 of file fragmentClass.h.

References _fragments.

FragmentElement setOfFragments::getElement const int  i  )  const [inline]
 

Definition at line 101 of file fragmentClass.h.

References _fragments.

Referenced by PartitionBase< TYPEOFATOMS >::fragmentsToAtoms().

int setOfFragments::numberOfFraments  )  const [inline]
 

Definition at line 95 of file fragmentClass.h.

References _numberOfFragments.

int setOfFragments::totalNumberOfAtoms  )  const [inline]
 

Definition at line 98 of file fragmentClass.h.

References _numberOfAtomsInAllFragments.

Referenced by PartitionBase< TYPEOFATOMS >::fragmentsToAtoms().

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

Definition at line 112 of file fragmentClass.cpp.

References _fragments, _numberOfFragments, and FragmentElement::writeQCIFile().

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void setOfFragments::writeToFile std::ofstream &  out  ) 
 

Definition at line 123 of file fragmentClass.cpp.

References FragmentElement::_atoms, FragmentElement::_centre, FragmentElement::_coinMax, FragmentElement::_coinMin, _fragments, FragmentElement::_index, FragmentElement::_name, _numberOfFragments, setOfAtoms::getName(), FragmentElement::load(), and FragmentElement::numberOfAtoms().

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void setOfFragments::writeUCDFile std::ofstream &  out  ) 
 

Definition at line 151 of file fragmentClass.cpp.

References FragmentElement::_centre, _fragments, _numberOfFragments, and FragmentElement::numberOfAtoms().

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Member Data Documentation

FragmentElement* setOfFragments::_fragments [protected]
 

Definition at line 118 of file fragmentClass.h.

Referenced by buildFromAtoms(), getElement(), writeQCIFile(), writeToFile(), writeUCDFile(), and ~setOfFragments().

int setOfFragments::_numberOfAtomsInAllFragments [protected]
 

Definition at line 117 of file fragmentClass.h.

Referenced by buildFromAtoms(), and totalNumberOfAtoms().

int setOfFragments::_numberOfFragments [protected]
 

Definition at line 116 of file fragmentClass.h.

Referenced by buildFromAtoms(), numberOfFraments(), writeQCIFile(), writeToFile(), writeUCDFile(), and ~setOfFragments().


The documentation for this class was generated from the following files:
Generated on Sat Jan 28 21:07:35 2006 for QC++ by  doxygen 1.4.4