#include <atomsElement.h>
Inheritance diagram for atomElement:
Definition at line 27 of file atomsElement.h.
Public Member Functions | |
void | addXYZ (const double pas[3]) |
atomElement () | |
void | copy (const atomElement &) |
double | dist2To (const double *xyz) |
std::string & | fragmentName () |
std::string | fragmentName () const |
std::string | getAtomName () const |
std::string | getFragmentName () const |
int | getFragmentNumber () |
std::string | getName () const |
int | number () const |
double * | pos () |
bool | read (std::stringstream &sline) |
void | set (const int num, const double *pos, const std::string &name, std::string &fragName) |
~atomElement () | |
Public Attributes | |
std::vector< int > | _connect |
std::string | _fragName |
std::string | _name |
int | _num |
double | _xyz [3] |
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Definition at line 15 of file atomsElement.cpp. References _xyz. |
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Definition at line 19 of file atomsElement.cpp. |
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Definition at line 61 of file atomsElement.h. References _xyz. |
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Definition at line 56 of file atomsElement.cpp. References _connect, _fragName, _name, _num, and _xyz. Referenced by DCatomElement::copy(), setOfAtoms::copyFrom(), and setOfAtoms::swap(). |
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Definition at line 52 of file atomsElement.h. References _xyz. |
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Definition at line 40 of file atomsElement.h. References _fragName. |
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Definition at line 37 of file atomsElement.h. References _fragName. Referenced by setOfAtoms::readQCIFile(). |
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Definition at line 43 of file atomsElement.h. References _name. |
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Definition at line 34 of file atomsElement.h. References _fragName. Referenced by setOfFragments::buildFromAtoms(), and setOfAtoms::getNumberOfFragments(). |
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Definition at line 79 of file atomsElement.cpp. References _fragName, number(), and pos(). Here is the call graph for this function: ![]() |
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Definition at line 45 of file atomsElement.h. References _name. |
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Definition at line 48 of file atomsElement.h. References _num. Referenced by getFragmentNumber(), and setOfAtoms::readQCIFile(). |
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Definition at line 56 of file atomsElement.h. References _xyz. Referenced by getFragmentNumber(). |
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Definition at line 21 of file atomsElement.cpp. References _connect, _fragName, _name, _num, and _xyz. Referenced by DCatomElement::read(), and setOfAtoms::readQCIFile(). |
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Definition at line 70 of file atomsElement.cpp. |
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Definition at line 72 of file atomsElement.h. Referenced by copy(), setOfAtoms::fixConnectivity(), read(), setOfAtoms::writeQCIFile(), and setOfAtoms::writeVMDFile(). |
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Definition at line 71 of file atomsElement.h. Referenced by copy(), fragmentName(), setOfAtoms::fragmentName(), getFragmentName(), getFragmentNumber(), read(), set(), and setOfAtoms::writeQCIFile(). |
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Definition at line 70 of file atomsElement.h. Referenced by setOfAtoms::atomName(), copy(), getAtomName(), setOfAtoms::getAtomName(), getName(), setOfAtoms::getName(), read(), setOfAtoms::readXYZFile(), set(), setOfAtoms::writeQCIFile(), setOfAtoms::writeXYZFile(), and setOfAtoms::writeXYZPosition(). |
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Definition at line 68 of file atomsElement.h. Referenced by copy(), number(), read(), setOfAtoms::readQCIFile(), setOfAtoms::readXYZFile(), set(), and setOfAtoms::writeQCIFile(). |
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