#include <fragmentClass.h>
Definition at line 88 of file fragmentClass.h.
Public Member Functions | |
bool | buildFromAtoms (setOfAtoms &atoms) |
FragmentElement & | getElement (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 |
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Definition at line 52 of file fragmentClass.cpp. |
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Definition at line 54 of file fragmentClass.cpp. |
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Definition at line 58 of file fragmentClass.cpp. References _fragments, and _numberOfFragments. |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 104 of file fragmentClass.h. References _fragments. |
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Definition at line 101 of file fragmentClass.h. References _fragments. Referenced by PartitionBase< TYPEOFATOMS >::fragmentsToAtoms(). |
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Definition at line 95 of file fragmentClass.h. References _numberOfFragments. |
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Definition at line 98 of file fragmentClass.h. References _numberOfAtomsInAllFragments. Referenced by PartitionBase< TYPEOFATOMS >::fragmentsToAtoms(). |
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Definition at line 112 of file fragmentClass.cpp. References _fragments, _numberOfFragments, and FragmentElement::writeQCIFile(). Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 151 of file fragmentClass.cpp. References FragmentElement::_centre, _fragments, _numberOfFragments, and FragmentElement::numberOfAtoms(). Here is the call graph for this function: ![]() |
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Definition at line 118 of file fragmentClass.h. Referenced by buildFromAtoms(), getElement(), writeQCIFile(), writeToFile(), writeUCDFile(), and ~setOfFragments(). |
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Definition at line 117 of file fragmentClass.h. Referenced by buildFromAtoms(), and totalNumberOfAtoms(). |
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Definition at line 116 of file fragmentClass.h. Referenced by buildFromAtoms(), numberOfFraments(), writeQCIFile(), writeToFile(), writeUCDFile(), and ~setOfFragments(). |