#include <vector>
#include <cmath>
#include "Atoms.h"
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template<typename SETOFATOMS> | |
void | buildInnerReperOfMolecule (SETOFATOMS &atomsSet, double *gravityCenter, double *axe1, double *axe2, double *axe3) |
std::string | convertToString (const int n) |
double | distance (double *P1, double *P2) |
int | giveNumberOfOA (const std::string &atom) |
int | posAtomInString (std::string &atomName) |
template<typename SETOFATOMS> | |
void | projectAtomsOnReper (SETOFATOMS &atoms, double *gravityCenter, double *axe1, double *axe2, double *axe3) |
void | readPartitionAndSetColor (std::ifstream &part, std::vector< std::string > &color) |
void | renumLinear (setOfAtoms &atomsSet, std::vector< int > &newNumerotation) |
bool | skipString (std::ifstream &data, const std::string &keyword) |
void | sortInFirstDimension (setOfAtoms &atoms, std::vector< int > &newNum) |
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Definition at line 67 of file tools.cpp. Referenced by renumLinear(). |
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Definition at line 8 of file newTools.cpp. |
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Definition at line 177 of file tools.cpp. Referenced by renumLinear(). |
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Definition at line 84 of file newTools.cpp. References Core_Zone, Overlap_Zone, and skipString(). Here is the call graph for this function: ![]() |
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Definition at line 46 of file tools.cpp. References buildInnerReperOfMolecule(), projectAtomsOnReper(), and sortInFirstDimension(). Here is the call graph for this function: ![]() |
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Definition at line 23 of file newTools.cpp. |
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Definition at line 40 of file newTools.cpp. References atomElement::_xyz, setOfAtoms::fixConnectivity(), setOfAtoms::getElement(), setOfAtoms::numberOfAtoms(), and setOfAtoms::swap(). Here is the call graph for this function: ![]() |