#include <fragmentClass.h>
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 |
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Basic constructor. Definition at line 14 of file fragmentClass.cpp. |
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Definition at line 20 of file fragmentClass.cpp. |
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Definition at line 66 of file fragmentClass.h. References _centre. |
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Definition at line 42 of file fragmentClass.h. References _name. |
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Definition at line 44 of file fragmentClass.h. References _name. |
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Definition at line 61 of file fragmentClass.h. References _numberOfOA. |
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Definition at line 58 of file fragmentClass.h. References _numberOfOA. Referenced by setOfFragments::writeToFile(). |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 55 of file fragmentClass.h. References _numberOfElectrons. |
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Definition at line 52 of file fragmentClass.h. References _numberOfElectrons. |
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Definition at line 44 of file fragmentClass.cpp. References _atoms, and setOfAtoms::copyFrom(). Referenced by setOfFragments::buildFromAtoms(). Here is the call graph for this function: ![]() |
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Definition at line 22 of file fragmentClass.cpp. References _atoms, _numberOfOA, setOfAtoms::getName(), setOfAtoms::getNumberOfAtoms(), and giveNumberOfOA(). Referenced by setOfFragments::buildFromAtoms(). Here is the call graph for this function: ![]() |
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Definition at line 29 of file fragmentClass.cpp. References _atoms, _centre, _name, setOfAtoms::getName(), giveNumberOfOA(), and numberOfAtoms(). Referenced by setOfFragments::writeQCIFile(). Here is the call graph for this function: ![]() |
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Definition at line 82 of file fragmentClass.h. Referenced by setOfFragments::buildFromAtoms(), numberOfAtoms(), setAtoms(), setLoad(), writeQCIFile(), and setOfFragments::writeToFile(). |
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Definition at line 78 of file fragmentClass.h. Referenced by centre(), FragmentElement(), writeQCIFile(), setOfFragments::writeToFile(), and setOfFragments::writeUCDFile(). |
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Definition at line 80 of file fragmentClass.h. Referenced by FragmentElement(), and setOfFragments::writeToFile(). |
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Definition at line 79 of file fragmentClass.h. Referenced by FragmentElement(), and setOfFragments::writeToFile(). |
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Definition at line 83 of file fragmentClass.h. Referenced by setOfFragments::buildFromAtoms(), and setOfFragments::writeToFile(). |
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Definition at line 81 of file fragmentClass.h. Referenced by setOfFragments::buildFromAtoms(), getAtomName(), getName(), writeQCIFile(), and setOfFragments::writeToFile(). |
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Definition at line 76 of file fragmentClass.h. Referenced by numberOfElectrons(). |
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Definition at line 77 of file fragmentClass.h. |